src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_sse2_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 sse2_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse2_single
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Water4
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_VF_sse2_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  98     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  99     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 100     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 101     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 102     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 103     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 104     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 105     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 106     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 107     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 108     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 109     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 110     real             *charge;
 111     int              nvdwtype;
 112     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 113     int              *vdwtype;
 114     real             *vdwparam;
 115     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 116     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 117     __m128i          ewitab;
 118     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 119     real             *ewtab;
 120     __m128           dummy_mask,cutoff_mask;
 121     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 122     __m128           one     = _mm_set1_ps(1.0);
 123     __m128           two     = _mm_set1_ps(2.0);
 124     x                = xx[0];
 125     f                = ff[0];
 126
 127     nri              = nlist->nri;
 128     iinr             = nlist->iinr;
 129     jindex           = nlist->jindex;
 130     jjnr             = nlist->jjnr;
 131     shiftidx         = nlist->shift;
 132     gid              = nlist->gid;
 133     shiftvec         = fr->shift_vec[0];
 134     fshift           = fr->fshift[0];
 135     facel            = _mm_set1_ps(fr->epsfac);
 136     charge           = mdatoms->chargeA;
 137     nvdwtype         = fr->ntype;
 138     vdwparam         = fr->nbfp;
 139     vdwtype          = mdatoms->typeA;
 140
 141     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 142     ewtab            = fr->ic->tabq_coul_FDV0;
 143     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 144     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 145
 146     /* Setup water-specific parameters */
 147     inr              = nlist->iinr[0];
 148     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 149     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 150     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 151     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 152
 153     jq1              = _mm_set1_ps(charge[inr+1]);
 154     jq2              = _mm_set1_ps(charge[inr+2]);
 155     jq3              = _mm_set1_ps(charge[inr+3]);
 156     vdwjidx0A        = 2*vdwtype[inr+0];
 157     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 158     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 159     qq11             = _mm_mul_ps(iq1,jq1);
 160     qq12             = _mm_mul_ps(iq1,jq2);
 161     qq13             = _mm_mul_ps(iq1,jq3);
 162     qq21             = _mm_mul_ps(iq2,jq1);
 163     qq22             = _mm_mul_ps(iq2,jq2);
 164     qq23             = _mm_mul_ps(iq2,jq3);
 165     qq31             = _mm_mul_ps(iq3,jq1);
 166     qq32             = _mm_mul_ps(iq3,jq2);
 167     qq33             = _mm_mul_ps(iq3,jq3);
 168
 169     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 170     rcutoff_scalar   = fr->rcoulomb;
 171     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 172     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 173
 174     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 175     rvdw             = _mm_set1_ps(fr->rvdw);
 176
 177     /* Avoid stupid compiler warnings */
 178     jnrA = jnrB = jnrC = jnrD = 0;
 179     j_coord_offsetA = 0;
 180     j_coord_offsetB = 0;
 181     j_coord_offsetC = 0;
 182     j_coord_offsetD = 0;
 183
 184     outeriter        = 0;
 185     inneriter        = 0;
 186
 187     for(iidx=0;iidx<4*DIM;iidx++)
 188     {
 189         scratch[iidx] = 0.0;
 190     }
 191
 192     /* Start outer loop over neighborlists */
 193     for(iidx=0; iidx<nri; iidx++)
 194     {
 195         /* Load shift vector for this list */
 196         i_shift_offset   = DIM*shiftidx[iidx];
 197
 198         /* Load limits for loop over neighbors */
 199         j_index_start    = jindex[iidx];
 200         j_index_end      = jindex[iidx+1];
 201
 202         /* Get outer coordinate index */
 203         inr              = iinr[iidx];
 204         i_coord_offset   = DIM*inr;
 205
 206         /* Load i particle coords and add shift vector */
 207         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 208                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 209
 210         fix0             = _mm_setzero_ps();
 211         fiy0             = _mm_setzero_ps();
 212         fiz0             = _mm_setzero_ps();
 213         fix1             = _mm_setzero_ps();
 214         fiy1             = _mm_setzero_ps();
 215         fiz1             = _mm_setzero_ps();
 216         fix2             = _mm_setzero_ps();
 217         fiy2             = _mm_setzero_ps();
 218         fiz2             = _mm_setzero_ps();
 219         fix3             = _mm_setzero_ps();
 220         fiy3             = _mm_setzero_ps();
 221         fiz3             = _mm_setzero_ps();
 222
 223         /* Reset potential sums */
 224         velecsum         = _mm_setzero_ps();
 225         vvdwsum          = _mm_setzero_ps();
 226
 227         /* Start inner kernel loop */
 228         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 229         {
 230
 231             /* Get j neighbor index, and coordinate index */
 232             jnrA             = jjnr[jidx];
 233             jnrB             = jjnr[jidx+1];
 234             jnrC             = jjnr[jidx+2];
 235             jnrD             = jjnr[jidx+3];
 236             j_coord_offsetA  = DIM*jnrA;
 237             j_coord_offsetB  = DIM*jnrB;
 238             j_coord_offsetC  = DIM*jnrC;
 239             j_coord_offsetD  = DIM*jnrD;
 240
 241             /* load j atom coordinates */
 242             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 243                                               x+j_coord_offsetC,x+j_coord_offsetD,
 244                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 245                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 246
 247             /* Calculate displacement vector */
 248             dx00             = _mm_sub_ps(ix0,jx0);
 249             dy00             = _mm_sub_ps(iy0,jy0);
 250             dz00             = _mm_sub_ps(iz0,jz0);
 251             dx11             = _mm_sub_ps(ix1,jx1);
 252             dy11             = _mm_sub_ps(iy1,jy1);
 253             dz11             = _mm_sub_ps(iz1,jz1);
 254             dx12             = _mm_sub_ps(ix1,jx2);
 255             dy12             = _mm_sub_ps(iy1,jy2);
 256             dz12             = _mm_sub_ps(iz1,jz2);
 257             dx13             = _mm_sub_ps(ix1,jx3);
 258             dy13             = _mm_sub_ps(iy1,jy3);
 259             dz13             = _mm_sub_ps(iz1,jz3);
 260             dx21             = _mm_sub_ps(ix2,jx1);
 261             dy21             = _mm_sub_ps(iy2,jy1);
 262             dz21             = _mm_sub_ps(iz2,jz1);
 263             dx22             = _mm_sub_ps(ix2,jx2);
 264             dy22             = _mm_sub_ps(iy2,jy2);
 265             dz22             = _mm_sub_ps(iz2,jz2);
 266             dx23             = _mm_sub_ps(ix2,jx3);
 267             dy23             = _mm_sub_ps(iy2,jy3);
 268             dz23             = _mm_sub_ps(iz2,jz3);
 269             dx31             = _mm_sub_ps(ix3,jx1);
 270             dy31             = _mm_sub_ps(iy3,jy1);
 271             dz31             = _mm_sub_ps(iz3,jz1);
 272             dx32             = _mm_sub_ps(ix3,jx2);
 273             dy32             = _mm_sub_ps(iy3,jy2);
 274             dz32             = _mm_sub_ps(iz3,jz2);
 275             dx33             = _mm_sub_ps(ix3,jx3);
 276             dy33             = _mm_sub_ps(iy3,jy3);
 277             dz33             = _mm_sub_ps(iz3,jz3);
 278
 279             /* Calculate squared distance and things based on it */
 280             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 281             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 282             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 283             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 284             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 285             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 286             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 287             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 288             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 289             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 290
 291             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 292             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 293             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 294             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 295             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 296             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 297             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 298             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 299             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 300
 301             rinvsq00         = gmx_mm_inv_ps(rsq00);
 302             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 303             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 304             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 305             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 306             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 307             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 308             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 309             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 310             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 311
 312             fjx0             = _mm_setzero_ps();
 313             fjy0             = _mm_setzero_ps();
 314             fjz0             = _mm_setzero_ps();
 315             fjx1             = _mm_setzero_ps();
 316             fjy1             = _mm_setzero_ps();
 317             fjz1             = _mm_setzero_ps();
 318             fjx2             = _mm_setzero_ps();
 319             fjy2             = _mm_setzero_ps();
 320             fjz2             = _mm_setzero_ps();
 321             fjx3             = _mm_setzero_ps();
 322             fjy3             = _mm_setzero_ps();
 323             fjz3             = _mm_setzero_ps();
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             if (gmx_mm_any_lt(rsq00,rcutoff2))
 330             {
 331
 332             /* LENNARD-JONES DISPERSION/REPULSION */
 333
 334             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 335             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 336             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 337             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 338                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 339             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 340
 341             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 342
 343             /* Update potential sum for this i atom from the interaction with this j atom. */
 344             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 345             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 346
 347             fscal            = fvdw;
 348
 349             fscal            = _mm_and_ps(fscal,cutoff_mask);
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = _mm_mul_ps(fscal,dx00);
 353             ty               = _mm_mul_ps(fscal,dy00);
 354             tz               = _mm_mul_ps(fscal,dz00);
 355
 356             /* Update vectorial force */
 357             fix0             = _mm_add_ps(fix0,tx);
 358             fiy0             = _mm_add_ps(fiy0,ty);
 359             fiz0             = _mm_add_ps(fiz0,tz);
 360
 361             fjx0             = _mm_add_ps(fjx0,tx);
 362             fjy0             = _mm_add_ps(fjy0,ty);
 363             fjz0             = _mm_add_ps(fjz0,tz);
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (gmx_mm_any_lt(rsq11,rcutoff2))
 372             {
 373
 374             r11              = _mm_mul_ps(rsq11,rinv11);
 375
 376             /* EWALD ELECTROSTATICS */
 377
 378             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 379             ewrt             = _mm_mul_ps(r11,ewtabscale);
 380             ewitab           = _mm_cvttps_epi32(ewrt);
 381             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 382             ewitab           = _mm_slli_epi32(ewitab,2);
 383             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 384             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 385             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 386             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 387             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 388             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 389             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 390             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
 391             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 392
 393             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 394
 395             /* Update potential sum for this i atom from the interaction with this j atom. */
 396             velec            = _mm_and_ps(velec,cutoff_mask);
 397             velecsum         = _mm_add_ps(velecsum,velec);
 398
 399             fscal            = felec;
 400
 401             fscal            = _mm_and_ps(fscal,cutoff_mask);
 402
 403             /* Calculate temporary vectorial force */
 404             tx               = _mm_mul_ps(fscal,dx11);
 405             ty               = _mm_mul_ps(fscal,dy11);
 406             tz               = _mm_mul_ps(fscal,dz11);
 407
 408             /* Update vectorial force */
 409             fix1             = _mm_add_ps(fix1,tx);
 410             fiy1             = _mm_add_ps(fiy1,ty);
 411             fiz1             = _mm_add_ps(fiz1,tz);
 412
 413             fjx1             = _mm_add_ps(fjx1,tx);
 414             fjy1             = _mm_add_ps(fjy1,ty);
 415             fjz1             = _mm_add_ps(fjz1,tz);
 416
 417             }
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             if (gmx_mm_any_lt(rsq12,rcutoff2))
 424             {
 425
 426             r12              = _mm_mul_ps(rsq12,rinv12);
 427
 428             /* EWALD ELECTROSTATICS */
 429
 430             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 431             ewrt             = _mm_mul_ps(r12,ewtabscale);
 432             ewitab           = _mm_cvttps_epi32(ewrt);
 433             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 434             ewitab           = _mm_slli_epi32(ewitab,2);
 435             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 436             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 437             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 438             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 439             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 440             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 441             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 442             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
 443             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 444
 445             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             velec            = _mm_and_ps(velec,cutoff_mask);
 449             velecsum         = _mm_add_ps(velecsum,velec);
 450
 451             fscal            = felec;
 452
 453             fscal            = _mm_and_ps(fscal,cutoff_mask);
 454
 455             /* Calculate temporary vectorial force */
 456             tx               = _mm_mul_ps(fscal,dx12);
 457             ty               = _mm_mul_ps(fscal,dy12);
 458             tz               = _mm_mul_ps(fscal,dz12);
 459
 460             /* Update vectorial force */
 461             fix1             = _mm_add_ps(fix1,tx);
 462             fiy1             = _mm_add_ps(fiy1,ty);
 463             fiz1             = _mm_add_ps(fiz1,tz);
 464
 465             fjx2             = _mm_add_ps(fjx2,tx);
 466             fjy2             = _mm_add_ps(fjy2,ty);
 467             fjz2             = _mm_add_ps(fjz2,tz);
 468
 469             }
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             if (gmx_mm_any_lt(rsq13,rcutoff2))
 476             {
 477
 478             r13              = _mm_mul_ps(rsq13,rinv13);
 479
 480             /* EWALD ELECTROSTATICS */
 481
 482             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 483             ewrt             = _mm_mul_ps(r13,ewtabscale);
 484             ewitab           = _mm_cvttps_epi32(ewrt);
 485             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 486             ewitab           = _mm_slli_epi32(ewitab,2);
 487             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 488             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 489             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 490             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 491             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 492             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 493             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 494             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec));
 495             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
 496
 497             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velec            = _mm_and_ps(velec,cutoff_mask);
 501             velecsum         = _mm_add_ps(velecsum,velec);
 502
 503             fscal            = felec;
 504
 505             fscal            = _mm_and_ps(fscal,cutoff_mask);
 506
 507             /* Calculate temporary vectorial force */
 508             tx               = _mm_mul_ps(fscal,dx13);
 509             ty               = _mm_mul_ps(fscal,dy13);
 510             tz               = _mm_mul_ps(fscal,dz13);
 511
 512             /* Update vectorial force */
 513             fix1             = _mm_add_ps(fix1,tx);
 514             fiy1             = _mm_add_ps(fiy1,ty);
 515             fiz1             = _mm_add_ps(fiz1,tz);
 516
 517             fjx3             = _mm_add_ps(fjx3,tx);
 518             fjy3             = _mm_add_ps(fjy3,ty);
 519             fjz3             = _mm_add_ps(fjz3,tz);
 520
 521             }
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             if (gmx_mm_any_lt(rsq21,rcutoff2))
 528             {
 529
 530             r21              = _mm_mul_ps(rsq21,rinv21);
 531
 532             /* EWALD ELECTROSTATICS */
 533
 534             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 535             ewrt             = _mm_mul_ps(r21,ewtabscale);
 536             ewitab           = _mm_cvttps_epi32(ewrt);
 537             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 538             ewitab           = _mm_slli_epi32(ewitab,2);
 539             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 540             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 541             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 542             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 543             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 544             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 545             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 546             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
 547             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 548
 549             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 550
 551             /* Update potential sum for this i atom from the interaction with this j atom. */
 552             velec            = _mm_and_ps(velec,cutoff_mask);
 553             velecsum         = _mm_add_ps(velecsum,velec);
 554
 555             fscal            = felec;
 556
 557             fscal            = _mm_and_ps(fscal,cutoff_mask);
 558
 559             /* Calculate temporary vectorial force */
 560             tx               = _mm_mul_ps(fscal,dx21);
 561             ty               = _mm_mul_ps(fscal,dy21);
 562             tz               = _mm_mul_ps(fscal,dz21);
 563
 564             /* Update vectorial force */
 565             fix2             = _mm_add_ps(fix2,tx);
 566             fiy2             = _mm_add_ps(fiy2,ty);
 567             fiz2             = _mm_add_ps(fiz2,tz);
 568
 569             fjx1             = _mm_add_ps(fjx1,tx);
 570             fjy1             = _mm_add_ps(fjy1,ty);
 571             fjz1             = _mm_add_ps(fjz1,tz);
 572
 573             }
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             if (gmx_mm_any_lt(rsq22,rcutoff2))
 580             {
 581
 582             r22              = _mm_mul_ps(rsq22,rinv22);
 583
 584             /* EWALD ELECTROSTATICS */
 585
 586             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 587             ewrt             = _mm_mul_ps(r22,ewtabscale);
 588             ewitab           = _mm_cvttps_epi32(ewrt);
 589             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 590             ewitab           = _mm_slli_epi32(ewitab,2);
 591             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 592             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 593             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 594             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 595             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 596             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 597             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 598             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
 599             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 600
 601             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 602
 603             /* Update potential sum for this i atom from the interaction with this j atom. */
 604             velec            = _mm_and_ps(velec,cutoff_mask);
 605             velecsum         = _mm_add_ps(velecsum,velec);
 606
 607             fscal            = felec;
 608
 609             fscal            = _mm_and_ps(fscal,cutoff_mask);
 610
 611             /* Calculate temporary vectorial force */
 612             tx               = _mm_mul_ps(fscal,dx22);
 613             ty               = _mm_mul_ps(fscal,dy22);
 614             tz               = _mm_mul_ps(fscal,dz22);
 615
 616             /* Update vectorial force */
 617             fix2             = _mm_add_ps(fix2,tx);
 618             fiy2             = _mm_add_ps(fiy2,ty);
 619             fiz2             = _mm_add_ps(fiz2,tz);
 620
 621             fjx2             = _mm_add_ps(fjx2,tx);
 622             fjy2             = _mm_add_ps(fjy2,ty);
 623             fjz2             = _mm_add_ps(fjz2,tz);
 624
 625             }
 626
 627             /**************************
 628              * CALCULATE INTERACTIONS *
 629              **************************/
 630
 631             if (gmx_mm_any_lt(rsq23,rcutoff2))
 632             {
 633
 634             r23              = _mm_mul_ps(rsq23,rinv23);
 635
 636             /* EWALD ELECTROSTATICS */
 637
 638             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 639             ewrt             = _mm_mul_ps(r23,ewtabscale);
 640             ewitab           = _mm_cvttps_epi32(ewrt);
 641             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 642             ewitab           = _mm_slli_epi32(ewitab,2);
 643             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 644             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 645             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 646             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 647             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 648             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 649             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 650             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec));
 651             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
 652
 653             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
 654
 655             /* Update potential sum for this i atom from the interaction with this j atom. */
 656             velec            = _mm_and_ps(velec,cutoff_mask);
 657             velecsum         = _mm_add_ps(velecsum,velec);
 658
 659             fscal            = felec;
 660
 661             fscal            = _mm_and_ps(fscal,cutoff_mask);
 662
 663             /* Calculate temporary vectorial force */
 664             tx               = _mm_mul_ps(fscal,dx23);
 665             ty               = _mm_mul_ps(fscal,dy23);
 666             tz               = _mm_mul_ps(fscal,dz23);
 667
 668             /* Update vectorial force */
 669             fix2             = _mm_add_ps(fix2,tx);
 670             fiy2             = _mm_add_ps(fiy2,ty);
 671             fiz2             = _mm_add_ps(fiz2,tz);
 672
 673             fjx3             = _mm_add_ps(fjx3,tx);
 674             fjy3             = _mm_add_ps(fjy3,ty);
 675             fjz3             = _mm_add_ps(fjz3,tz);
 676
 677             }
 678
 679             /**************************
 680              * CALCULATE INTERACTIONS *
 681              **************************/
 682
 683             if (gmx_mm_any_lt(rsq31,rcutoff2))
 684             {
 685
 686             r31              = _mm_mul_ps(rsq31,rinv31);
 687
 688             /* EWALD ELECTROSTATICS */
 689
 690             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 691             ewrt             = _mm_mul_ps(r31,ewtabscale);
 692             ewitab           = _mm_cvttps_epi32(ewrt);
 693             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 694             ewitab           = _mm_slli_epi32(ewitab,2);
 695             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 696             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 697             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 698             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 699             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 700             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 701             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 702             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec));
 703             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
 704
 705             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
 706
 707             /* Update potential sum for this i atom from the interaction with this j atom. */
 708             velec            = _mm_and_ps(velec,cutoff_mask);
 709             velecsum         = _mm_add_ps(velecsum,velec);
 710
 711             fscal            = felec;
 712
 713             fscal            = _mm_and_ps(fscal,cutoff_mask);
 714
 715             /* Calculate temporary vectorial force */
 716             tx               = _mm_mul_ps(fscal,dx31);
 717             ty               = _mm_mul_ps(fscal,dy31);
 718             tz               = _mm_mul_ps(fscal,dz31);
 719
 720             /* Update vectorial force */
 721             fix3             = _mm_add_ps(fix3,tx);
 722             fiy3             = _mm_add_ps(fiy3,ty);
 723             fiz3             = _mm_add_ps(fiz3,tz);
 724
 725             fjx1             = _mm_add_ps(fjx1,tx);
 726             fjy1             = _mm_add_ps(fjy1,ty);
 727             fjz1             = _mm_add_ps(fjz1,tz);
 728
 729             }
 730
 731             /**************************
 732              * CALCULATE INTERACTIONS *
 733              **************************/
 734
 735             if (gmx_mm_any_lt(rsq32,rcutoff2))
 736             {
 737
 738             r32              = _mm_mul_ps(rsq32,rinv32);
 739
 740             /* EWALD ELECTROSTATICS */
 741
 742             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 743             ewrt             = _mm_mul_ps(r32,ewtabscale);
 744             ewitab           = _mm_cvttps_epi32(ewrt);
 745             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 746             ewitab           = _mm_slli_epi32(ewitab,2);
 747             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 748             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 749             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 750             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 751             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 752             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 753             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 754             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec));
 755             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
 756
 757             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
 758
 759             /* Update potential sum for this i atom from the interaction with this j atom. */
 760             velec            = _mm_and_ps(velec,cutoff_mask);
 761             velecsum         = _mm_add_ps(velecsum,velec);
 762
 763             fscal            = felec;
 764
 765             fscal            = _mm_and_ps(fscal,cutoff_mask);
 766
 767             /* Calculate temporary vectorial force */
 768             tx               = _mm_mul_ps(fscal,dx32);
 769             ty               = _mm_mul_ps(fscal,dy32);
 770             tz               = _mm_mul_ps(fscal,dz32);
 771
 772             /* Update vectorial force */
 773             fix3             = _mm_add_ps(fix3,tx);
 774             fiy3             = _mm_add_ps(fiy3,ty);
 775             fiz3             = _mm_add_ps(fiz3,tz);
 776
 777             fjx2             = _mm_add_ps(fjx2,tx);
 778             fjy2             = _mm_add_ps(fjy2,ty);
 779             fjz2             = _mm_add_ps(fjz2,tz);
 780
 781             }
 782
 783             /**************************
 784              * CALCULATE INTERACTIONS *
 785              **************************/
 786
 787             if (gmx_mm_any_lt(rsq33,rcutoff2))
 788             {
 789
 790             r33              = _mm_mul_ps(rsq33,rinv33);
 791
 792             /* EWALD ELECTROSTATICS */
 793
 794             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 795             ewrt             = _mm_mul_ps(r33,ewtabscale);
 796             ewitab           = _mm_cvttps_epi32(ewrt);
 797             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 798             ewitab           = _mm_slli_epi32(ewitab,2);
 799             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 800             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 801             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 802             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 803             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 804             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 805             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 806             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec));
 807             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
 808
 809             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
 810
 811             /* Update potential sum for this i atom from the interaction with this j atom. */
 812             velec            = _mm_and_ps(velec,cutoff_mask);
 813             velecsum         = _mm_add_ps(velecsum,velec);
 814
 815             fscal            = felec;
 816
 817             fscal            = _mm_and_ps(fscal,cutoff_mask);
 818
 819             /* Calculate temporary vectorial force */
 820             tx               = _mm_mul_ps(fscal,dx33);
 821             ty               = _mm_mul_ps(fscal,dy33);
 822             tz               = _mm_mul_ps(fscal,dz33);
 823
 824             /* Update vectorial force */
 825             fix3             = _mm_add_ps(fix3,tx);
 826             fiy3             = _mm_add_ps(fiy3,ty);
 827             fiz3             = _mm_add_ps(fiz3,tz);
 828
 829             fjx3             = _mm_add_ps(fjx3,tx);
 830             fjy3             = _mm_add_ps(fjy3,ty);
 831             fjz3             = _mm_add_ps(fjz3,tz);
 832
 833             }
 834
 835             fjptrA             = f+j_coord_offsetA;
 836             fjptrB             = f+j_coord_offsetB;
 837             fjptrC             = f+j_coord_offsetC;
 838             fjptrD             = f+j_coord_offsetD;
 839
 840             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 841                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 842                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 843
 844             /* Inner loop uses 458 flops */
 845         }
 846
 847         if(jidx<j_index_end)
 848         {
 849
 850             /* Get j neighbor index, and coordinate index */
 851             jnrlistA         = jjnr[jidx];
 852             jnrlistB         = jjnr[jidx+1];
 853             jnrlistC         = jjnr[jidx+2];
 854             jnrlistD         = jjnr[jidx+3];
 855             /* Sign of each element will be negative for non-real atoms.
 856              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 857              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 858              */
 859             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 860             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 861             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 862             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 863             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 864             j_coord_offsetA  = DIM*jnrA;
 865             j_coord_offsetB  = DIM*jnrB;
 866             j_coord_offsetC  = DIM*jnrC;
 867             j_coord_offsetD  = DIM*jnrD;
 868
 869             /* load j atom coordinates */
 870             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 871                                               x+j_coord_offsetC,x+j_coord_offsetD,
 872                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 873                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 874
 875             /* Calculate displacement vector */
 876             dx00             = _mm_sub_ps(ix0,jx0);
 877             dy00             = _mm_sub_ps(iy0,jy0);
 878             dz00             = _mm_sub_ps(iz0,jz0);
 879             dx11             = _mm_sub_ps(ix1,jx1);
 880             dy11             = _mm_sub_ps(iy1,jy1);
 881             dz11             = _mm_sub_ps(iz1,jz1);
 882             dx12             = _mm_sub_ps(ix1,jx2);
 883             dy12             = _mm_sub_ps(iy1,jy2);
 884             dz12             = _mm_sub_ps(iz1,jz2);
 885             dx13             = _mm_sub_ps(ix1,jx3);
 886             dy13             = _mm_sub_ps(iy1,jy3);
 887             dz13             = _mm_sub_ps(iz1,jz3);
 888             dx21             = _mm_sub_ps(ix2,jx1);
 889             dy21             = _mm_sub_ps(iy2,jy1);
 890             dz21             = _mm_sub_ps(iz2,jz1);
 891             dx22             = _mm_sub_ps(ix2,jx2);
 892             dy22             = _mm_sub_ps(iy2,jy2);
 893             dz22             = _mm_sub_ps(iz2,jz2);
 894             dx23             = _mm_sub_ps(ix2,jx3);
 895             dy23             = _mm_sub_ps(iy2,jy3);
 896             dz23             = _mm_sub_ps(iz2,jz3);
 897             dx31             = _mm_sub_ps(ix3,jx1);
 898             dy31             = _mm_sub_ps(iy3,jy1);
 899             dz31             = _mm_sub_ps(iz3,jz1);
 900             dx32             = _mm_sub_ps(ix3,jx2);
 901             dy32             = _mm_sub_ps(iy3,jy2);
 902             dz32             = _mm_sub_ps(iz3,jz2);
 903             dx33             = _mm_sub_ps(ix3,jx3);
 904             dy33             = _mm_sub_ps(iy3,jy3);
 905             dz33             = _mm_sub_ps(iz3,jz3);
 906
 907             /* Calculate squared distance and things based on it */
 908             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 909             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 910             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 911             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 912             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 913             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 914             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 915             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 916             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 917             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 918
 919             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 920             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 921             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 922             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 923             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 924             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 925             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 926             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 927             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 928
 929             rinvsq00         = gmx_mm_inv_ps(rsq00);
 930             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 931             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 932             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 933             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 934             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 935             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 936             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 937             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 938             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 939
 940             fjx0             = _mm_setzero_ps();
 941             fjy0             = _mm_setzero_ps();
 942             fjz0             = _mm_setzero_ps();
 943             fjx1             = _mm_setzero_ps();
 944             fjy1             = _mm_setzero_ps();
 945             fjz1             = _mm_setzero_ps();
 946             fjx2             = _mm_setzero_ps();
 947             fjy2             = _mm_setzero_ps();
 948             fjz2             = _mm_setzero_ps();
 949             fjx3             = _mm_setzero_ps();
 950             fjy3             = _mm_setzero_ps();
 951             fjz3             = _mm_setzero_ps();
 952
 953             /**************************
 954              * CALCULATE INTERACTIONS *
 955              **************************/
 956
 957             if (gmx_mm_any_lt(rsq00,rcutoff2))
 958             {
 959
 960             /* LENNARD-JONES DISPERSION/REPULSION */
 961
 962             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 963             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 964             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 965             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 966                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 967             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 968
 969             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 970
 971             /* Update potential sum for this i atom from the interaction with this j atom. */
 972             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 973             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 974             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 975
 976             fscal            = fvdw;
 977
 978             fscal            = _mm_and_ps(fscal,cutoff_mask);
 979
 980             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 981
 982             /* Calculate temporary vectorial force */
 983             tx               = _mm_mul_ps(fscal,dx00);
 984             ty               = _mm_mul_ps(fscal,dy00);
 985             tz               = _mm_mul_ps(fscal,dz00);
 986
 987             /* Update vectorial force */
 988             fix0             = _mm_add_ps(fix0,tx);
 989             fiy0             = _mm_add_ps(fiy0,ty);
 990             fiz0             = _mm_add_ps(fiz0,tz);
 991
 992             fjx0             = _mm_add_ps(fjx0,tx);
 993             fjy0             = _mm_add_ps(fjy0,ty);
 994             fjz0             = _mm_add_ps(fjz0,tz);
 995
 996             }
 997
 998             /**************************
 999              * CALCULATE INTERACTIONS *
1000              **************************/
1001
1002             if (gmx_mm_any_lt(rsq11,rcutoff2))
1003             {
1004
1005             r11              = _mm_mul_ps(rsq11,rinv11);
1006             r11              = _mm_andnot_ps(dummy_mask,r11);
1007
1008             /* EWALD ELECTROSTATICS */
1009
1010             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1011             ewrt             = _mm_mul_ps(r11,ewtabscale);
1012             ewitab           = _mm_cvttps_epi32(ewrt);
1013             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1014             ewitab           = _mm_slli_epi32(ewitab,2);
1015             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1016             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1017             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1018             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1019             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1020             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1021             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1022             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
1023             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1024
1025             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1026
1027             /* Update potential sum for this i atom from the interaction with this j atom. */
1028             velec            = _mm_and_ps(velec,cutoff_mask);
1029             velec            = _mm_andnot_ps(dummy_mask,velec);
1030             velecsum         = _mm_add_ps(velecsum,velec);
1031
1032             fscal            = felec;
1033
1034             fscal            = _mm_and_ps(fscal,cutoff_mask);
1035
1036             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1037
1038             /* Calculate temporary vectorial force */
1039             tx               = _mm_mul_ps(fscal,dx11);
1040             ty               = _mm_mul_ps(fscal,dy11);
1041             tz               = _mm_mul_ps(fscal,dz11);
1042
1043             /* Update vectorial force */
1044             fix1             = _mm_add_ps(fix1,tx);
1045             fiy1             = _mm_add_ps(fiy1,ty);
1046             fiz1             = _mm_add_ps(fiz1,tz);
1047
1048             fjx1             = _mm_add_ps(fjx1,tx);
1049             fjy1             = _mm_add_ps(fjy1,ty);
1050             fjz1             = _mm_add_ps(fjz1,tz);
1051
1052             }
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             if (gmx_mm_any_lt(rsq12,rcutoff2))
1059             {
1060
1061             r12              = _mm_mul_ps(rsq12,rinv12);
1062             r12              = _mm_andnot_ps(dummy_mask,r12);
1063
1064             /* EWALD ELECTROSTATICS */
1065
1066             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1067             ewrt             = _mm_mul_ps(r12,ewtabscale);
1068             ewitab           = _mm_cvttps_epi32(ewrt);
1069             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1070             ewitab           = _mm_slli_epi32(ewitab,2);
1071             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1072             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1073             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1074             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1075             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1076             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1077             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1078             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
1079             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1080
1081             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1082
1083             /* Update potential sum for this i atom from the interaction with this j atom. */
1084             velec            = _mm_and_ps(velec,cutoff_mask);
1085             velec            = _mm_andnot_ps(dummy_mask,velec);
1086             velecsum         = _mm_add_ps(velecsum,velec);
1087
1088             fscal            = felec;
1089
1090             fscal            = _mm_and_ps(fscal,cutoff_mask);
1091
1092             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1093
1094             /* Calculate temporary vectorial force */
1095             tx               = _mm_mul_ps(fscal,dx12);
1096             ty               = _mm_mul_ps(fscal,dy12);
1097             tz               = _mm_mul_ps(fscal,dz12);
1098
1099             /* Update vectorial force */
1100             fix1             = _mm_add_ps(fix1,tx);
1101             fiy1             = _mm_add_ps(fiy1,ty);
1102             fiz1             = _mm_add_ps(fiz1,tz);
1103
1104             fjx2             = _mm_add_ps(fjx2,tx);
1105             fjy2             = _mm_add_ps(fjy2,ty);
1106             fjz2             = _mm_add_ps(fjz2,tz);
1107
1108             }
1109
1110             /**************************
1111              * CALCULATE INTERACTIONS *
1112              **************************/
1113
1114             if (gmx_mm_any_lt(rsq13,rcutoff2))
1115             {
1116
1117             r13              = _mm_mul_ps(rsq13,rinv13);
1118             r13              = _mm_andnot_ps(dummy_mask,r13);
1119
1120             /* EWALD ELECTROSTATICS */
1121
1122             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1123             ewrt             = _mm_mul_ps(r13,ewtabscale);
1124             ewitab           = _mm_cvttps_epi32(ewrt);
1125             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1126             ewitab           = _mm_slli_epi32(ewitab,2);
1127             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1128             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1129             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1130             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1131             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1132             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1133             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1134             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_sub_ps(rinv13,sh_ewald),velec));
1135             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1136
1137             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
1138
1139             /* Update potential sum for this i atom from the interaction with this j atom. */
1140             velec            = _mm_and_ps(velec,cutoff_mask);
1141             velec            = _mm_andnot_ps(dummy_mask,velec);
1142             velecsum         = _mm_add_ps(velecsum,velec);
1143
1144             fscal            = felec;
1145
1146             fscal            = _mm_and_ps(fscal,cutoff_mask);
1147
1148             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1149
1150             /* Calculate temporary vectorial force */
1151             tx               = _mm_mul_ps(fscal,dx13);
1152             ty               = _mm_mul_ps(fscal,dy13);
1153             tz               = _mm_mul_ps(fscal,dz13);
1154
1155             /* Update vectorial force */
1156             fix1             = _mm_add_ps(fix1,tx);
1157             fiy1             = _mm_add_ps(fiy1,ty);
1158             fiz1             = _mm_add_ps(fiz1,tz);
1159
1160             fjx3             = _mm_add_ps(fjx3,tx);
1161             fjy3             = _mm_add_ps(fjy3,ty);
1162             fjz3             = _mm_add_ps(fjz3,tz);
1163
1164             }
1165
1166             /**************************
1167              * CALCULATE INTERACTIONS *
1168              **************************/
1169
1170             if (gmx_mm_any_lt(rsq21,rcutoff2))
1171             {
1172
1173             r21              = _mm_mul_ps(rsq21,rinv21);
1174             r21              = _mm_andnot_ps(dummy_mask,r21);
1175
1176             /* EWALD ELECTROSTATICS */
1177
1178             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1179             ewrt             = _mm_mul_ps(r21,ewtabscale);
1180             ewitab           = _mm_cvttps_epi32(ewrt);
1181             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1182             ewitab           = _mm_slli_epi32(ewitab,2);
1183             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1184             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1185             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1186             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1187             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1188             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1189             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1190             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1191             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1192
1193             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1194
1195             /* Update potential sum for this i atom from the interaction with this j atom. */
1196             velec            = _mm_and_ps(velec,cutoff_mask);
1197             velec            = _mm_andnot_ps(dummy_mask,velec);
1198             velecsum         = _mm_add_ps(velecsum,velec);
1199
1200             fscal            = felec;
1201
1202             fscal            = _mm_and_ps(fscal,cutoff_mask);
1203
1204             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1205
1206             /* Calculate temporary vectorial force */
1207             tx               = _mm_mul_ps(fscal,dx21);
1208             ty               = _mm_mul_ps(fscal,dy21);
1209             tz               = _mm_mul_ps(fscal,dz21);
1210
1211             /* Update vectorial force */
1212             fix2             = _mm_add_ps(fix2,tx);
1213             fiy2             = _mm_add_ps(fiy2,ty);
1214             fiz2             = _mm_add_ps(fiz2,tz);
1215
1216             fjx1             = _mm_add_ps(fjx1,tx);
1217             fjy1             = _mm_add_ps(fjy1,ty);
1218             fjz1             = _mm_add_ps(fjz1,tz);
1219
1220             }
1221
1222             /**************************
1223              * CALCULATE INTERACTIONS *
1224              **************************/
1225
1226             if (gmx_mm_any_lt(rsq22,rcutoff2))
1227             {
1228
1229             r22              = _mm_mul_ps(rsq22,rinv22);
1230             r22              = _mm_andnot_ps(dummy_mask,r22);
1231
1232             /* EWALD ELECTROSTATICS */
1233
1234             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1235             ewrt             = _mm_mul_ps(r22,ewtabscale);
1236             ewitab           = _mm_cvttps_epi32(ewrt);
1237             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1238             ewitab           = _mm_slli_epi32(ewitab,2);
1239             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1240             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1241             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1242             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1243             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1244             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1245             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1246             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1247             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1248
1249             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1250
1251             /* Update potential sum for this i atom from the interaction with this j atom. */
1252             velec            = _mm_and_ps(velec,cutoff_mask);
1253             velec            = _mm_andnot_ps(dummy_mask,velec);
1254             velecsum         = _mm_add_ps(velecsum,velec);
1255
1256             fscal            = felec;
1257
1258             fscal            = _mm_and_ps(fscal,cutoff_mask);
1259
1260             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1261
1262             /* Calculate temporary vectorial force */
1263             tx               = _mm_mul_ps(fscal,dx22);
1264             ty               = _mm_mul_ps(fscal,dy22);
1265             tz               = _mm_mul_ps(fscal,dz22);
1266
1267             /* Update vectorial force */
1268             fix2             = _mm_add_ps(fix2,tx);
1269             fiy2             = _mm_add_ps(fiy2,ty);
1270             fiz2             = _mm_add_ps(fiz2,tz);
1271
1272             fjx2             = _mm_add_ps(fjx2,tx);
1273             fjy2             = _mm_add_ps(fjy2,ty);
1274             fjz2             = _mm_add_ps(fjz2,tz);
1275
1276             }
1277
1278             /**************************
1279              * CALCULATE INTERACTIONS *
1280              **************************/
1281
1282             if (gmx_mm_any_lt(rsq23,rcutoff2))
1283             {
1284
1285             r23              = _mm_mul_ps(rsq23,rinv23);
1286             r23              = _mm_andnot_ps(dummy_mask,r23);
1287
1288             /* EWALD ELECTROSTATICS */
1289
1290             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1291             ewrt             = _mm_mul_ps(r23,ewtabscale);
1292             ewitab           = _mm_cvttps_epi32(ewrt);
1293             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1294             ewitab           = _mm_slli_epi32(ewitab,2);
1295             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1296             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1297             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1298             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1299             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1300             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1301             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1302             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_sub_ps(rinv23,sh_ewald),velec));
1303             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1304
1305             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1306
1307             /* Update potential sum for this i atom from the interaction with this j atom. */
1308             velec            = _mm_and_ps(velec,cutoff_mask);
1309             velec            = _mm_andnot_ps(dummy_mask,velec);
1310             velecsum         = _mm_add_ps(velecsum,velec);
1311
1312             fscal            = felec;
1313
1314             fscal            = _mm_and_ps(fscal,cutoff_mask);
1315
1316             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1317
1318             /* Calculate temporary vectorial force */
1319             tx               = _mm_mul_ps(fscal,dx23);
1320             ty               = _mm_mul_ps(fscal,dy23);
1321             tz               = _mm_mul_ps(fscal,dz23);
1322
1323             /* Update vectorial force */
1324             fix2             = _mm_add_ps(fix2,tx);
1325             fiy2             = _mm_add_ps(fiy2,ty);
1326             fiz2             = _mm_add_ps(fiz2,tz);
1327
1328             fjx3             = _mm_add_ps(fjx3,tx);
1329             fjy3             = _mm_add_ps(fjy3,ty);
1330             fjz3             = _mm_add_ps(fjz3,tz);
1331
1332             }
1333
1334             /**************************
1335              * CALCULATE INTERACTIONS *
1336              **************************/
1337
1338             if (gmx_mm_any_lt(rsq31,rcutoff2))
1339             {
1340
1341             r31              = _mm_mul_ps(rsq31,rinv31);
1342             r31              = _mm_andnot_ps(dummy_mask,r31);
1343
1344             /* EWALD ELECTROSTATICS */
1345
1346             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1347             ewrt             = _mm_mul_ps(r31,ewtabscale);
1348             ewitab           = _mm_cvttps_epi32(ewrt);
1349             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1350             ewitab           = _mm_slli_epi32(ewitab,2);
1351             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1352             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1353             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1354             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1355             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1356             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1357             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1358             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_sub_ps(rinv31,sh_ewald),velec));
1359             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1360
1361             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1362
1363             /* Update potential sum for this i atom from the interaction with this j atom. */
1364             velec            = _mm_and_ps(velec,cutoff_mask);
1365             velec            = _mm_andnot_ps(dummy_mask,velec);
1366             velecsum         = _mm_add_ps(velecsum,velec);
1367
1368             fscal            = felec;
1369
1370             fscal            = _mm_and_ps(fscal,cutoff_mask);
1371
1372             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1373
1374             /* Calculate temporary vectorial force */
1375             tx               = _mm_mul_ps(fscal,dx31);
1376             ty               = _mm_mul_ps(fscal,dy31);
1377             tz               = _mm_mul_ps(fscal,dz31);
1378
1379             /* Update vectorial force */
1380             fix3             = _mm_add_ps(fix3,tx);
1381             fiy3             = _mm_add_ps(fiy3,ty);
1382             fiz3             = _mm_add_ps(fiz3,tz);
1383
1384             fjx1             = _mm_add_ps(fjx1,tx);
1385             fjy1             = _mm_add_ps(fjy1,ty);
1386             fjz1             = _mm_add_ps(fjz1,tz);
1387
1388             }
1389
1390             /**************************
1391              * CALCULATE INTERACTIONS *
1392              **************************/
1393
1394             if (gmx_mm_any_lt(rsq32,rcutoff2))
1395             {
1396
1397             r32              = _mm_mul_ps(rsq32,rinv32);
1398             r32              = _mm_andnot_ps(dummy_mask,r32);
1399
1400             /* EWALD ELECTROSTATICS */
1401
1402             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1403             ewrt             = _mm_mul_ps(r32,ewtabscale);
1404             ewitab           = _mm_cvttps_epi32(ewrt);
1405             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1406             ewitab           = _mm_slli_epi32(ewitab,2);
1407             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1408             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1409             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1410             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1411             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1412             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1413             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1414             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_sub_ps(rinv32,sh_ewald),velec));
1415             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1416
1417             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1418
1419             /* Update potential sum for this i atom from the interaction with this j atom. */
1420             velec            = _mm_and_ps(velec,cutoff_mask);
1421             velec            = _mm_andnot_ps(dummy_mask,velec);
1422             velecsum         = _mm_add_ps(velecsum,velec);
1423
1424             fscal            = felec;
1425
1426             fscal            = _mm_and_ps(fscal,cutoff_mask);
1427
1428             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1429
1430             /* Calculate temporary vectorial force */
1431             tx               = _mm_mul_ps(fscal,dx32);
1432             ty               = _mm_mul_ps(fscal,dy32);
1433             tz               = _mm_mul_ps(fscal,dz32);
1434
1435             /* Update vectorial force */
1436             fix3             = _mm_add_ps(fix3,tx);
1437             fiy3             = _mm_add_ps(fiy3,ty);
1438             fiz3             = _mm_add_ps(fiz3,tz);
1439
1440             fjx2             = _mm_add_ps(fjx2,tx);
1441             fjy2             = _mm_add_ps(fjy2,ty);
1442             fjz2             = _mm_add_ps(fjz2,tz);
1443
1444             }
1445
1446             /**************************
1447              * CALCULATE INTERACTIONS *
1448              **************************/
1449
1450             if (gmx_mm_any_lt(rsq33,rcutoff2))
1451             {
1452
1453             r33              = _mm_mul_ps(rsq33,rinv33);
1454             r33              = _mm_andnot_ps(dummy_mask,r33);
1455
1456             /* EWALD ELECTROSTATICS */
1457
1458             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1459             ewrt             = _mm_mul_ps(r33,ewtabscale);
1460             ewitab           = _mm_cvttps_epi32(ewrt);
1461             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1462             ewitab           = _mm_slli_epi32(ewitab,2);
1463             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1464             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1465             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1466             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1467             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1468             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1469             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1470             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_sub_ps(rinv33,sh_ewald),velec));
1471             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1472
1473             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1474
1475             /* Update potential sum for this i atom from the interaction with this j atom. */
1476             velec            = _mm_and_ps(velec,cutoff_mask);
1477             velec            = _mm_andnot_ps(dummy_mask,velec);
1478             velecsum         = _mm_add_ps(velecsum,velec);
1479
1480             fscal            = felec;
1481
1482             fscal            = _mm_and_ps(fscal,cutoff_mask);
1483
1484             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1485
1486             /* Calculate temporary vectorial force */
1487             tx               = _mm_mul_ps(fscal,dx33);
1488             ty               = _mm_mul_ps(fscal,dy33);
1489             tz               = _mm_mul_ps(fscal,dz33);
1490
1491             /* Update vectorial force */
1492             fix3             = _mm_add_ps(fix3,tx);
1493             fiy3             = _mm_add_ps(fiy3,ty);
1494             fiz3             = _mm_add_ps(fiz3,tz);
1495
1496             fjx3             = _mm_add_ps(fjx3,tx);
1497             fjy3             = _mm_add_ps(fjy3,ty);
1498             fjz3             = _mm_add_ps(fjz3,tz);
1499
1500             }
1501
1502             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1503             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1504             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1505             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1506
1507             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1508                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1509                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1510
1511             /* Inner loop uses 467 flops */
1512         }
1513
1514         /* End of innermost loop */
1515
1516         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1517                                               f+i_coord_offset,fshift+i_shift_offset);
1518
1519         ggid                        = gid[iidx];
1520         /* Update potential energies */
1521         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1522         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1523
1524         /* Increment number of inner iterations */
1525         inneriter                  += j_index_end - j_index_start;
1526
1527         /* Outer loop uses 26 flops */
1528     }
1529
1530     /* Increment number of outer iterations */
1531     outeriter        += nri;
1532
1533     /* Update outer/inner flops */
1534
1535     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*467);
1536 }
1537 /*
1538  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse2_single
1539  * Electrostatics interaction: Ewald
1540  * VdW interaction:            LennardJones
1541  * Geometry:                   Water4-Water4
1542  * Calculate force/pot:        Force
1543  */
1544 void
1545 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_sse2_single
1546                     (t_nblist                    * gmx_restrict       nlist,
1547                      rvec                        * gmx_restrict          xx,
1548                      rvec                        * gmx_restrict          ff,
1549                      t_forcerec                  * gmx_restrict          fr,
1550                      t_mdatoms                   * gmx_restrict     mdatoms,
1551                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1552                      t_nrnb                      * gmx_restrict        nrnb)
1553 {
1554     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1555      * just 0 for non-waters.
1556      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1557      * jnr indices corresponding to data put in the four positions in the SIMD register.
1558      */
1559     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1560     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1561     int              jnrA,jnrB,jnrC,jnrD;
1562     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1563     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1564     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1565     real             rcutoff_scalar;
1566     real             *shiftvec,*fshift,*x,*f;
1567     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1568     real             scratch[4*DIM];
1569     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1570     int              vdwioffset0;
1571     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1572     int              vdwioffset1;
1573     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1574     int              vdwioffset2;
1575     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1576     int              vdwioffset3;
1577     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1578     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1579     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1580     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1581     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1582     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1583     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1584     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1585     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1586     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1587     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1588     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1589     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1590     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1591     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1592     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1593     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1594     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1595     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1596     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1597     real             *charge;
1598     int              nvdwtype;
1599     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1600     int              *vdwtype;
1601     real             *vdwparam;
1602     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1603     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1604     __m128i          ewitab;
1605     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1606     real             *ewtab;
1607     __m128           dummy_mask,cutoff_mask;
1608     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1609     __m128           one     = _mm_set1_ps(1.0);
1610     __m128           two     = _mm_set1_ps(2.0);
1611     x                = xx[0];
1612     f                = ff[0];
1613
1614     nri              = nlist->nri;
1615     iinr             = nlist->iinr;
1616     jindex           = nlist->jindex;
1617     jjnr             = nlist->jjnr;
1618     shiftidx         = nlist->shift;
1619     gid              = nlist->gid;
1620     shiftvec         = fr->shift_vec[0];
1621     fshift           = fr->fshift[0];
1622     facel            = _mm_set1_ps(fr->epsfac);
1623     charge           = mdatoms->chargeA;
1624     nvdwtype         = fr->ntype;
1625     vdwparam         = fr->nbfp;
1626     vdwtype          = mdatoms->typeA;
1627
1628     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1629     ewtab            = fr->ic->tabq_coul_F;
1630     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1631     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1632
1633     /* Setup water-specific parameters */
1634     inr              = nlist->iinr[0];
1635     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1636     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1637     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1638     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1639
1640     jq1              = _mm_set1_ps(charge[inr+1]);
1641     jq2              = _mm_set1_ps(charge[inr+2]);
1642     jq3              = _mm_set1_ps(charge[inr+3]);
1643     vdwjidx0A        = 2*vdwtype[inr+0];
1644     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1645     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1646     qq11             = _mm_mul_ps(iq1,jq1);
1647     qq12             = _mm_mul_ps(iq1,jq2);
1648     qq13             = _mm_mul_ps(iq1,jq3);
1649     qq21             = _mm_mul_ps(iq2,jq1);
1650     qq22             = _mm_mul_ps(iq2,jq2);
1651     qq23             = _mm_mul_ps(iq2,jq3);
1652     qq31             = _mm_mul_ps(iq3,jq1);
1653     qq32             = _mm_mul_ps(iq3,jq2);
1654     qq33             = _mm_mul_ps(iq3,jq3);
1655
1656     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1657     rcutoff_scalar   = fr->rcoulomb;
1658     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1659     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1660
1661     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
1662     rvdw             = _mm_set1_ps(fr->rvdw);
1663
1664     /* Avoid stupid compiler warnings */
1665     jnrA = jnrB = jnrC = jnrD = 0;
1666     j_coord_offsetA = 0;
1667     j_coord_offsetB = 0;
1668     j_coord_offsetC = 0;
1669     j_coord_offsetD = 0;
1670
1671     outeriter        = 0;
1672     inneriter        = 0;
1673
1674     for(iidx=0;iidx<4*DIM;iidx++)
1675     {
1676         scratch[iidx] = 0.0;
1677     }
1678
1679     /* Start outer loop over neighborlists */
1680     for(iidx=0; iidx<nri; iidx++)
1681     {
1682         /* Load shift vector for this list */
1683         i_shift_offset   = DIM*shiftidx[iidx];
1684
1685         /* Load limits for loop over neighbors */
1686         j_index_start    = jindex[iidx];
1687         j_index_end      = jindex[iidx+1];
1688
1689         /* Get outer coordinate index */
1690         inr              = iinr[iidx];
1691         i_coord_offset   = DIM*inr;
1692
1693         /* Load i particle coords and add shift vector */
1694         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1695                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1696
1697         fix0             = _mm_setzero_ps();
1698         fiy0             = _mm_setzero_ps();
1699         fiz0             = _mm_setzero_ps();
1700         fix1             = _mm_setzero_ps();
1701         fiy1             = _mm_setzero_ps();
1702         fiz1             = _mm_setzero_ps();
1703         fix2             = _mm_setzero_ps();
1704         fiy2             = _mm_setzero_ps();
1705         fiz2             = _mm_setzero_ps();
1706         fix3             = _mm_setzero_ps();
1707         fiy3             = _mm_setzero_ps();
1708         fiz3             = _mm_setzero_ps();
1709
1710         /* Start inner kernel loop */
1711         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1712         {
1713
1714             /* Get j neighbor index, and coordinate index */
1715             jnrA             = jjnr[jidx];
1716             jnrB             = jjnr[jidx+1];
1717             jnrC             = jjnr[jidx+2];
1718             jnrD             = jjnr[jidx+3];
1719             j_coord_offsetA  = DIM*jnrA;
1720             j_coord_offsetB  = DIM*jnrB;
1721             j_coord_offsetC  = DIM*jnrC;
1722             j_coord_offsetD  = DIM*jnrD;
1723
1724             /* load j atom coordinates */
1725             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1726                                               x+j_coord_offsetC,x+j_coord_offsetD,
1727                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1728                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1729
1730             /* Calculate displacement vector */
1731             dx00             = _mm_sub_ps(ix0,jx0);
1732             dy00             = _mm_sub_ps(iy0,jy0);
1733             dz00             = _mm_sub_ps(iz0,jz0);
1734             dx11             = _mm_sub_ps(ix1,jx1);
1735             dy11             = _mm_sub_ps(iy1,jy1);
1736             dz11             = _mm_sub_ps(iz1,jz1);
1737             dx12             = _mm_sub_ps(ix1,jx2);
1738             dy12             = _mm_sub_ps(iy1,jy2);
1739             dz12             = _mm_sub_ps(iz1,jz2);
1740             dx13             = _mm_sub_ps(ix1,jx3);
1741             dy13             = _mm_sub_ps(iy1,jy3);
1742             dz13             = _mm_sub_ps(iz1,jz3);
1743             dx21             = _mm_sub_ps(ix2,jx1);
1744             dy21             = _mm_sub_ps(iy2,jy1);
1745             dz21             = _mm_sub_ps(iz2,jz1);
1746             dx22             = _mm_sub_ps(ix2,jx2);
1747             dy22             = _mm_sub_ps(iy2,jy2);
1748             dz22             = _mm_sub_ps(iz2,jz2);
1749             dx23             = _mm_sub_ps(ix2,jx3);
1750             dy23             = _mm_sub_ps(iy2,jy3);
1751             dz23             = _mm_sub_ps(iz2,jz3);
1752             dx31             = _mm_sub_ps(ix3,jx1);
1753             dy31             = _mm_sub_ps(iy3,jy1);
1754             dz31             = _mm_sub_ps(iz3,jz1);
1755             dx32             = _mm_sub_ps(ix3,jx2);
1756             dy32             = _mm_sub_ps(iy3,jy2);
1757             dz32             = _mm_sub_ps(iz3,jz2);
1758             dx33             = _mm_sub_ps(ix3,jx3);
1759             dy33             = _mm_sub_ps(iy3,jy3);
1760             dz33             = _mm_sub_ps(iz3,jz3);
1761
1762             /* Calculate squared distance and things based on it */
1763             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1764             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1765             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1766             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1767             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1768             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1769             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1770             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1771             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1772             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1773
1774             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1775             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1776             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1777             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1778             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1779             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1780             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1781             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1782             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1783
1784             rinvsq00         = gmx_mm_inv_ps(rsq00);
1785             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1786             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1787             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1788             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1789             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1790             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1791             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1792             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1793             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1794
1795             fjx0             = _mm_setzero_ps();
1796             fjy0             = _mm_setzero_ps();
1797             fjz0             = _mm_setzero_ps();
1798             fjx1             = _mm_setzero_ps();
1799             fjy1             = _mm_setzero_ps();
1800             fjz1             = _mm_setzero_ps();
1801             fjx2             = _mm_setzero_ps();
1802             fjy2             = _mm_setzero_ps();
1803             fjz2             = _mm_setzero_ps();
1804             fjx3             = _mm_setzero_ps();
1805             fjy3             = _mm_setzero_ps();
1806             fjz3             = _mm_setzero_ps();
1807
1808             /**************************
1809              * CALCULATE INTERACTIONS *
1810              **************************/
1811
1812             if (gmx_mm_any_lt(rsq00,rcutoff2))
1813             {
1814
1815             /* LENNARD-JONES DISPERSION/REPULSION */
1816
1817             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1818             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1819
1820             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1821
1822             fscal            = fvdw;
1823
1824             fscal            = _mm_and_ps(fscal,cutoff_mask);
1825
1826             /* Calculate temporary vectorial force */
1827             tx               = _mm_mul_ps(fscal,dx00);
1828             ty               = _mm_mul_ps(fscal,dy00);
1829             tz               = _mm_mul_ps(fscal,dz00);
1830
1831             /* Update vectorial force */
1832             fix0             = _mm_add_ps(fix0,tx);
1833             fiy0             = _mm_add_ps(fiy0,ty);
1834             fiz0             = _mm_add_ps(fiz0,tz);
1835
1836             fjx0             = _mm_add_ps(fjx0,tx);
1837             fjy0             = _mm_add_ps(fjy0,ty);
1838             fjz0             = _mm_add_ps(fjz0,tz);
1839
1840             }
1841
1842             /**************************
1843              * CALCULATE INTERACTIONS *
1844              **************************/
1845
1846             if (gmx_mm_any_lt(rsq11,rcutoff2))
1847             {
1848
1849             r11              = _mm_mul_ps(rsq11,rinv11);
1850
1851             /* EWALD ELECTROSTATICS */
1852
1853             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1854             ewrt             = _mm_mul_ps(r11,ewtabscale);
1855             ewitab           = _mm_cvttps_epi32(ewrt);
1856             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1857             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1858                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1859                                          &ewtabF,&ewtabFn);
1860             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1861             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1862
1863             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1864
1865             fscal            = felec;
1866
1867             fscal            = _mm_and_ps(fscal,cutoff_mask);
1868
1869             /* Calculate temporary vectorial force */
1870             tx               = _mm_mul_ps(fscal,dx11);
1871             ty               = _mm_mul_ps(fscal,dy11);
1872             tz               = _mm_mul_ps(fscal,dz11);
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             fjx1             = _mm_add_ps(fjx1,tx);
1880             fjy1             = _mm_add_ps(fjy1,ty);
1881             fjz1             = _mm_add_ps(fjz1,tz);
1882
1883             }
1884
1885             /**************************
1886              * CALCULATE INTERACTIONS *
1887              **************************/
1888
1889             if (gmx_mm_any_lt(rsq12,rcutoff2))
1890             {
1891
1892             r12              = _mm_mul_ps(rsq12,rinv12);
1893
1894             /* EWALD ELECTROSTATICS */
1895
1896             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1897             ewrt             = _mm_mul_ps(r12,ewtabscale);
1898             ewitab           = _mm_cvttps_epi32(ewrt);
1899             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1900             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1901                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1902                                          &ewtabF,&ewtabFn);
1903             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1904             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1905
1906             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1907
1908             fscal            = felec;
1909
1910             fscal            = _mm_and_ps(fscal,cutoff_mask);
1911
1912             /* Calculate temporary vectorial force */
1913             tx               = _mm_mul_ps(fscal,dx12);
1914             ty               = _mm_mul_ps(fscal,dy12);
1915             tz               = _mm_mul_ps(fscal,dz12);
1916
1917             /* Update vectorial force */
1918             fix1             = _mm_add_ps(fix1,tx);
1919             fiy1             = _mm_add_ps(fiy1,ty);
1920             fiz1             = _mm_add_ps(fiz1,tz);
1921
1922             fjx2             = _mm_add_ps(fjx2,tx);
1923             fjy2             = _mm_add_ps(fjy2,ty);
1924             fjz2             = _mm_add_ps(fjz2,tz);
1925
1926             }
1927
1928             /**************************
1929              * CALCULATE INTERACTIONS *
1930              **************************/
1931
1932             if (gmx_mm_any_lt(rsq13,rcutoff2))
1933             {
1934
1935             r13              = _mm_mul_ps(rsq13,rinv13);
1936
1937             /* EWALD ELECTROSTATICS */
1938
1939             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1940             ewrt             = _mm_mul_ps(r13,ewtabscale);
1941             ewitab           = _mm_cvttps_epi32(ewrt);
1942             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1943             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1944                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1945                                          &ewtabF,&ewtabFn);
1946             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1947             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1948
1949             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
1950
1951             fscal            = felec;
1952
1953             fscal            = _mm_and_ps(fscal,cutoff_mask);
1954
1955             /* Calculate temporary vectorial force */
1956             tx               = _mm_mul_ps(fscal,dx13);
1957             ty               = _mm_mul_ps(fscal,dy13);
1958             tz               = _mm_mul_ps(fscal,dz13);
1959
1960             /* Update vectorial force */
1961             fix1             = _mm_add_ps(fix1,tx);
1962             fiy1             = _mm_add_ps(fiy1,ty);
1963             fiz1             = _mm_add_ps(fiz1,tz);
1964
1965             fjx3             = _mm_add_ps(fjx3,tx);
1966             fjy3             = _mm_add_ps(fjy3,ty);
1967             fjz3             = _mm_add_ps(fjz3,tz);
1968
1969             }
1970
1971             /**************************
1972              * CALCULATE INTERACTIONS *
1973              **************************/
1974
1975             if (gmx_mm_any_lt(rsq21,rcutoff2))
1976             {
1977
1978             r21              = _mm_mul_ps(rsq21,rinv21);
1979
1980             /* EWALD ELECTROSTATICS */
1981
1982             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1983             ewrt             = _mm_mul_ps(r21,ewtabscale);
1984             ewitab           = _mm_cvttps_epi32(ewrt);
1985             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1986             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1987                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1988                                          &ewtabF,&ewtabFn);
1989             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1990             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1991
1992             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1993
1994             fscal            = felec;
1995
1996             fscal            = _mm_and_ps(fscal,cutoff_mask);
1997
1998             /* Calculate temporary vectorial force */
1999             tx               = _mm_mul_ps(fscal,dx21);
2000             ty               = _mm_mul_ps(fscal,dy21);
2001             tz               = _mm_mul_ps(fscal,dz21);
2002
2003             /* Update vectorial force */
2004             fix2             = _mm_add_ps(fix2,tx);
2005             fiy2             = _mm_add_ps(fiy2,ty);
2006             fiz2             = _mm_add_ps(fiz2,tz);
2007
2008             fjx1             = _mm_add_ps(fjx1,tx);
2009             fjy1             = _mm_add_ps(fjy1,ty);
2010             fjz1             = _mm_add_ps(fjz1,tz);
2011
2012             }
2013
2014             /**************************
2015              * CALCULATE INTERACTIONS *
2016              **************************/
2017
2018             if (gmx_mm_any_lt(rsq22,rcutoff2))
2019             {
2020
2021             r22              = _mm_mul_ps(rsq22,rinv22);
2022
2023             /* EWALD ELECTROSTATICS */
2024
2025             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2026             ewrt             = _mm_mul_ps(r22,ewtabscale);
2027             ewitab           = _mm_cvttps_epi32(ewrt);
2028             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2029             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2030                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2031                                          &ewtabF,&ewtabFn);
2032             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2033             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2034
2035             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2036
2037             fscal            = felec;
2038
2039             fscal            = _mm_and_ps(fscal,cutoff_mask);
2040
2041             /* Calculate temporary vectorial force */
2042             tx               = _mm_mul_ps(fscal,dx22);
2043             ty               = _mm_mul_ps(fscal,dy22);
2044             tz               = _mm_mul_ps(fscal,dz22);
2045
2046             /* Update vectorial force */
2047             fix2             = _mm_add_ps(fix2,tx);
2048             fiy2             = _mm_add_ps(fiy2,ty);
2049             fiz2             = _mm_add_ps(fiz2,tz);
2050
2051             fjx2             = _mm_add_ps(fjx2,tx);
2052             fjy2             = _mm_add_ps(fjy2,ty);
2053             fjz2             = _mm_add_ps(fjz2,tz);
2054
2055             }
2056
2057             /**************************
2058              * CALCULATE INTERACTIONS *
2059              **************************/
2060
2061             if (gmx_mm_any_lt(rsq23,rcutoff2))
2062             {
2063
2064             r23              = _mm_mul_ps(rsq23,rinv23);
2065
2066             /* EWALD ELECTROSTATICS */
2067
2068             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2069             ewrt             = _mm_mul_ps(r23,ewtabscale);
2070             ewitab           = _mm_cvttps_epi32(ewrt);
2071             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2072             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2073                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2074                                          &ewtabF,&ewtabFn);
2075             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2076             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2077
2078             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
2079
2080             fscal            = felec;
2081
2082             fscal            = _mm_and_ps(fscal,cutoff_mask);
2083
2084             /* Calculate temporary vectorial force */
2085             tx               = _mm_mul_ps(fscal,dx23);
2086             ty               = _mm_mul_ps(fscal,dy23);
2087             tz               = _mm_mul_ps(fscal,dz23);
2088
2089             /* Update vectorial force */
2090             fix2             = _mm_add_ps(fix2,tx);
2091             fiy2             = _mm_add_ps(fiy2,ty);
2092             fiz2             = _mm_add_ps(fiz2,tz);
2093
2094             fjx3             = _mm_add_ps(fjx3,tx);
2095             fjy3             = _mm_add_ps(fjy3,ty);
2096             fjz3             = _mm_add_ps(fjz3,tz);
2097
2098             }
2099
2100             /**************************
2101              * CALCULATE INTERACTIONS *
2102              **************************/
2103
2104             if (gmx_mm_any_lt(rsq31,rcutoff2))
2105             {
2106
2107             r31              = _mm_mul_ps(rsq31,rinv31);
2108
2109             /* EWALD ELECTROSTATICS */
2110
2111             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2112             ewrt             = _mm_mul_ps(r31,ewtabscale);
2113             ewitab           = _mm_cvttps_epi32(ewrt);
2114             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2115             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2116                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2117                                          &ewtabF,&ewtabFn);
2118             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2119             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2120
2121             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
2122
2123             fscal            = felec;
2124
2125             fscal            = _mm_and_ps(fscal,cutoff_mask);
2126
2127             /* Calculate temporary vectorial force */
2128             tx               = _mm_mul_ps(fscal,dx31);
2129             ty               = _mm_mul_ps(fscal,dy31);
2130             tz               = _mm_mul_ps(fscal,dz31);
2131
2132             /* Update vectorial force */
2133             fix3             = _mm_add_ps(fix3,tx);
2134             fiy3             = _mm_add_ps(fiy3,ty);
2135             fiz3             = _mm_add_ps(fiz3,tz);
2136
2137             fjx1             = _mm_add_ps(fjx1,tx);
2138             fjy1             = _mm_add_ps(fjy1,ty);
2139             fjz1             = _mm_add_ps(fjz1,tz);
2140
2141             }
2142
2143             /**************************
2144              * CALCULATE INTERACTIONS *
2145              **************************/
2146
2147             if (gmx_mm_any_lt(rsq32,rcutoff2))
2148             {
2149
2150             r32              = _mm_mul_ps(rsq32,rinv32);
2151
2152             /* EWALD ELECTROSTATICS */
2153
2154             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2155             ewrt             = _mm_mul_ps(r32,ewtabscale);
2156             ewitab           = _mm_cvttps_epi32(ewrt);
2157             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2158             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2159                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2160                                          &ewtabF,&ewtabFn);
2161             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2162             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2163
2164             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
2165
2166             fscal            = felec;
2167
2168             fscal            = _mm_and_ps(fscal,cutoff_mask);
2169
2170             /* Calculate temporary vectorial force */
2171             tx               = _mm_mul_ps(fscal,dx32);
2172             ty               = _mm_mul_ps(fscal,dy32);
2173             tz               = _mm_mul_ps(fscal,dz32);
2174
2175             /* Update vectorial force */
2176             fix3             = _mm_add_ps(fix3,tx);
2177             fiy3             = _mm_add_ps(fiy3,ty);
2178             fiz3             = _mm_add_ps(fiz3,tz);
2179
2180             fjx2             = _mm_add_ps(fjx2,tx);
2181             fjy2             = _mm_add_ps(fjy2,ty);
2182             fjz2             = _mm_add_ps(fjz2,tz);
2183
2184             }
2185
2186             /**************************
2187              * CALCULATE INTERACTIONS *
2188              **************************/
2189
2190             if (gmx_mm_any_lt(rsq33,rcutoff2))
2191             {
2192
2193             r33              = _mm_mul_ps(rsq33,rinv33);
2194
2195             /* EWALD ELECTROSTATICS */
2196
2197             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2198             ewrt             = _mm_mul_ps(r33,ewtabscale);
2199             ewitab           = _mm_cvttps_epi32(ewrt);
2200             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2201             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2202                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2203                                          &ewtabF,&ewtabFn);
2204             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2205             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2206
2207             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
2208
2209             fscal            = felec;
2210
2211             fscal            = _mm_and_ps(fscal,cutoff_mask);
2212
2213             /* Calculate temporary vectorial force */
2214             tx               = _mm_mul_ps(fscal,dx33);
2215             ty               = _mm_mul_ps(fscal,dy33);
2216             tz               = _mm_mul_ps(fscal,dz33);
2217
2218             /* Update vectorial force */
2219             fix3             = _mm_add_ps(fix3,tx);
2220             fiy3             = _mm_add_ps(fiy3,ty);
2221             fiz3             = _mm_add_ps(fiz3,tz);
2222
2223             fjx3             = _mm_add_ps(fjx3,tx);
2224             fjy3             = _mm_add_ps(fjy3,ty);
2225             fjz3             = _mm_add_ps(fjz3,tz);
2226
2227             }
2228
2229             fjptrA             = f+j_coord_offsetA;
2230             fjptrB             = f+j_coord_offsetB;
2231             fjptrC             = f+j_coord_offsetC;
2232             fjptrD             = f+j_coord_offsetD;
2233
2234             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2235                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2236                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2237
2238             /* Inner loop uses 384 flops */
2239         }
2240
2241         if(jidx<j_index_end)
2242         {
2243
2244             /* Get j neighbor index, and coordinate index */
2245             jnrlistA         = jjnr[jidx];
2246             jnrlistB         = jjnr[jidx+1];
2247             jnrlistC         = jjnr[jidx+2];
2248             jnrlistD         = jjnr[jidx+3];
2249             /* Sign of each element will be negative for non-real atoms.
2250              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2251              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2252              */
2253             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2254             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
2255             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
2256             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
2257             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
2258             j_coord_offsetA  = DIM*jnrA;
2259             j_coord_offsetB  = DIM*jnrB;
2260             j_coord_offsetC  = DIM*jnrC;
2261             j_coord_offsetD  = DIM*jnrD;
2262
2263             /* load j atom coordinates */
2264             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2265                                               x+j_coord_offsetC,x+j_coord_offsetD,
2266                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2267                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2268
2269             /* Calculate displacement vector */
2270             dx00             = _mm_sub_ps(ix0,jx0);
2271             dy00             = _mm_sub_ps(iy0,jy0);
2272             dz00             = _mm_sub_ps(iz0,jz0);
2273             dx11             = _mm_sub_ps(ix1,jx1);
2274             dy11             = _mm_sub_ps(iy1,jy1);
2275             dz11             = _mm_sub_ps(iz1,jz1);
2276             dx12             = _mm_sub_ps(ix1,jx2);
2277             dy12             = _mm_sub_ps(iy1,jy2);
2278             dz12             = _mm_sub_ps(iz1,jz2);
2279             dx13             = _mm_sub_ps(ix1,jx3);
2280             dy13             = _mm_sub_ps(iy1,jy3);
2281             dz13             = _mm_sub_ps(iz1,jz3);
2282             dx21             = _mm_sub_ps(ix2,jx1);
2283             dy21             = _mm_sub_ps(iy2,jy1);
2284             dz21             = _mm_sub_ps(iz2,jz1);
2285             dx22             = _mm_sub_ps(ix2,jx2);
2286             dy22             = _mm_sub_ps(iy2,jy2);
2287             dz22             = _mm_sub_ps(iz2,jz2);
2288             dx23             = _mm_sub_ps(ix2,jx3);
2289             dy23             = _mm_sub_ps(iy2,jy3);
2290             dz23             = _mm_sub_ps(iz2,jz3);
2291             dx31             = _mm_sub_ps(ix3,jx1);
2292             dy31             = _mm_sub_ps(iy3,jy1);
2293             dz31             = _mm_sub_ps(iz3,jz1);
2294             dx32             = _mm_sub_ps(ix3,jx2);
2295             dy32             = _mm_sub_ps(iy3,jy2);
2296             dz32             = _mm_sub_ps(iz3,jz2);
2297             dx33             = _mm_sub_ps(ix3,jx3);
2298             dy33             = _mm_sub_ps(iy3,jy3);
2299             dz33             = _mm_sub_ps(iz3,jz3);
2300
2301             /* Calculate squared distance and things based on it */
2302             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2303             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2304             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2305             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2306             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2307             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2308             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2309             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2310             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2311             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2312
2313             rinv11           = gmx_mm_invsqrt_ps(rsq11);
2314             rinv12           = gmx_mm_invsqrt_ps(rsq12);
2315             rinv13           = gmx_mm_invsqrt_ps(rsq13);
2316             rinv21           = gmx_mm_invsqrt_ps(rsq21);
2317             rinv22           = gmx_mm_invsqrt_ps(rsq22);
2318             rinv23           = gmx_mm_invsqrt_ps(rsq23);
2319             rinv31           = gmx_mm_invsqrt_ps(rsq31);
2320             rinv32           = gmx_mm_invsqrt_ps(rsq32);
2321             rinv33           = gmx_mm_invsqrt_ps(rsq33);
2322
2323             rinvsq00         = gmx_mm_inv_ps(rsq00);
2324             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
2325             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
2326             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
2327             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
2328             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
2329             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
2330             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
2331             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
2332             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
2333
2334             fjx0             = _mm_setzero_ps();
2335             fjy0             = _mm_setzero_ps();
2336             fjz0             = _mm_setzero_ps();
2337             fjx1             = _mm_setzero_ps();
2338             fjy1             = _mm_setzero_ps();
2339             fjz1             = _mm_setzero_ps();
2340             fjx2             = _mm_setzero_ps();
2341             fjy2             = _mm_setzero_ps();
2342             fjz2             = _mm_setzero_ps();
2343             fjx3             = _mm_setzero_ps();
2344             fjy3             = _mm_setzero_ps();
2345             fjz3             = _mm_setzero_ps();
2346
2347             /**************************
2348              * CALCULATE INTERACTIONS *
2349              **************************/
2350
2351             if (gmx_mm_any_lt(rsq00,rcutoff2))
2352             {
2353
2354             /* LENNARD-JONES DISPERSION/REPULSION */
2355
2356             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2357             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2358
2359             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
2360
2361             fscal            = fvdw;
2362
2363             fscal            = _mm_and_ps(fscal,cutoff_mask);
2364
2365             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2366
2367             /* Calculate temporary vectorial force */
2368             tx               = _mm_mul_ps(fscal,dx00);
2369             ty               = _mm_mul_ps(fscal,dy00);
2370             tz               = _mm_mul_ps(fscal,dz00);
2371
2372             /* Update vectorial force */
2373             fix0             = _mm_add_ps(fix0,tx);
2374             fiy0             = _mm_add_ps(fiy0,ty);
2375             fiz0             = _mm_add_ps(fiz0,tz);
2376
2377             fjx0             = _mm_add_ps(fjx0,tx);
2378             fjy0             = _mm_add_ps(fjy0,ty);
2379             fjz0             = _mm_add_ps(fjz0,tz);
2380
2381             }
2382
2383             /**************************
2384              * CALCULATE INTERACTIONS *
2385              **************************/
2386
2387             if (gmx_mm_any_lt(rsq11,rcutoff2))
2388             {
2389
2390             r11              = _mm_mul_ps(rsq11,rinv11);
2391             r11              = _mm_andnot_ps(dummy_mask,r11);
2392
2393             /* EWALD ELECTROSTATICS */
2394
2395             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2396             ewrt             = _mm_mul_ps(r11,ewtabscale);
2397             ewitab           = _mm_cvttps_epi32(ewrt);
2398             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2399             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2400                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2401                                          &ewtabF,&ewtabFn);
2402             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2403             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2404
2405             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
2406
2407             fscal            = felec;
2408
2409             fscal            = _mm_and_ps(fscal,cutoff_mask);
2410
2411             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2412
2413             /* Calculate temporary vectorial force */
2414             tx               = _mm_mul_ps(fscal,dx11);
2415             ty               = _mm_mul_ps(fscal,dy11);
2416             tz               = _mm_mul_ps(fscal,dz11);
2417
2418             /* Update vectorial force */
2419             fix1             = _mm_add_ps(fix1,tx);
2420             fiy1             = _mm_add_ps(fiy1,ty);
2421             fiz1             = _mm_add_ps(fiz1,tz);
2422
2423             fjx1             = _mm_add_ps(fjx1,tx);
2424             fjy1             = _mm_add_ps(fjy1,ty);
2425             fjz1             = _mm_add_ps(fjz1,tz);
2426
2427             }
2428
2429             /**************************
2430              * CALCULATE INTERACTIONS *
2431              **************************/
2432
2433             if (gmx_mm_any_lt(rsq12,rcutoff2))
2434             {
2435
2436             r12              = _mm_mul_ps(rsq12,rinv12);
2437             r12              = _mm_andnot_ps(dummy_mask,r12);
2438
2439             /* EWALD ELECTROSTATICS */
2440
2441             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2442             ewrt             = _mm_mul_ps(r12,ewtabscale);
2443             ewitab           = _mm_cvttps_epi32(ewrt);
2444             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2445             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2446                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2447                                          &ewtabF,&ewtabFn);
2448             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2449             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2450
2451             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
2452
2453             fscal            = felec;
2454
2455             fscal            = _mm_and_ps(fscal,cutoff_mask);
2456
2457             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2458
2459             /* Calculate temporary vectorial force */
2460             tx               = _mm_mul_ps(fscal,dx12);
2461             ty               = _mm_mul_ps(fscal,dy12);
2462             tz               = _mm_mul_ps(fscal,dz12);
2463
2464             /* Update vectorial force */
2465             fix1             = _mm_add_ps(fix1,tx);
2466             fiy1             = _mm_add_ps(fiy1,ty);
2467             fiz1             = _mm_add_ps(fiz1,tz);
2468
2469             fjx2             = _mm_add_ps(fjx2,tx);
2470             fjy2             = _mm_add_ps(fjy2,ty);
2471             fjz2             = _mm_add_ps(fjz2,tz);
2472
2473             }
2474
2475             /**************************
2476              * CALCULATE INTERACTIONS *
2477              **************************/
2478
2479             if (gmx_mm_any_lt(rsq13,rcutoff2))
2480             {
2481
2482             r13              = _mm_mul_ps(rsq13,rinv13);
2483             r13              = _mm_andnot_ps(dummy_mask,r13);
2484
2485             /* EWALD ELECTROSTATICS */
2486
2487             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2488             ewrt             = _mm_mul_ps(r13,ewtabscale);
2489             ewitab           = _mm_cvttps_epi32(ewrt);
2490             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2491             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2492                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2493                                          &ewtabF,&ewtabFn);
2494             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2495             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2496
2497             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
2498
2499             fscal            = felec;
2500
2501             fscal            = _mm_and_ps(fscal,cutoff_mask);
2502
2503             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2504
2505             /* Calculate temporary vectorial force */
2506             tx               = _mm_mul_ps(fscal,dx13);
2507             ty               = _mm_mul_ps(fscal,dy13);
2508             tz               = _mm_mul_ps(fscal,dz13);
2509
2510             /* Update vectorial force */
2511             fix1             = _mm_add_ps(fix1,tx);
2512             fiy1             = _mm_add_ps(fiy1,ty);
2513             fiz1             = _mm_add_ps(fiz1,tz);
2514
2515             fjx3             = _mm_add_ps(fjx3,tx);
2516             fjy3             = _mm_add_ps(fjy3,ty);
2517             fjz3             = _mm_add_ps(fjz3,tz);
2518
2519             }
2520
2521             /**************************
2522              * CALCULATE INTERACTIONS *
2523              **************************/
2524
2525             if (gmx_mm_any_lt(rsq21,rcutoff2))
2526             {
2527
2528             r21              = _mm_mul_ps(rsq21,rinv21);
2529             r21              = _mm_andnot_ps(dummy_mask,r21);
2530
2531             /* EWALD ELECTROSTATICS */
2532
2533             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2534             ewrt             = _mm_mul_ps(r21,ewtabscale);
2535             ewitab           = _mm_cvttps_epi32(ewrt);
2536             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2537             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2538                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2539                                          &ewtabF,&ewtabFn);
2540             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2541             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2542
2543             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2544
2545             fscal            = felec;
2546
2547             fscal            = _mm_and_ps(fscal,cutoff_mask);
2548
2549             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2550
2551             /* Calculate temporary vectorial force */
2552             tx               = _mm_mul_ps(fscal,dx21);
2553             ty               = _mm_mul_ps(fscal,dy21);
2554             tz               = _mm_mul_ps(fscal,dz21);
2555
2556             /* Update vectorial force */
2557             fix2             = _mm_add_ps(fix2,tx);
2558             fiy2             = _mm_add_ps(fiy2,ty);
2559             fiz2             = _mm_add_ps(fiz2,tz);
2560
2561             fjx1             = _mm_add_ps(fjx1,tx);
2562             fjy1             = _mm_add_ps(fjy1,ty);
2563             fjz1             = _mm_add_ps(fjz1,tz);
2564
2565             }
2566
2567             /**************************
2568              * CALCULATE INTERACTIONS *
2569              **************************/
2570
2571             if (gmx_mm_any_lt(rsq22,rcutoff2))
2572             {
2573
2574             r22              = _mm_mul_ps(rsq22,rinv22);
2575             r22              = _mm_andnot_ps(dummy_mask,r22);
2576
2577             /* EWALD ELECTROSTATICS */
2578
2579             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2580             ewrt             = _mm_mul_ps(r22,ewtabscale);
2581             ewitab           = _mm_cvttps_epi32(ewrt);
2582             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2583             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2584                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2585                                          &ewtabF,&ewtabFn);
2586             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2587             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2588
2589             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2590
2591             fscal            = felec;
2592
2593             fscal            = _mm_and_ps(fscal,cutoff_mask);
2594
2595             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2596
2597             /* Calculate temporary vectorial force */
2598             tx               = _mm_mul_ps(fscal,dx22);
2599             ty               = _mm_mul_ps(fscal,dy22);
2600             tz               = _mm_mul_ps(fscal,dz22);
2601
2602             /* Update vectorial force */
2603             fix2             = _mm_add_ps(fix2,tx);
2604             fiy2             = _mm_add_ps(fiy2,ty);
2605             fiz2             = _mm_add_ps(fiz2,tz);
2606
2607             fjx2             = _mm_add_ps(fjx2,tx);
2608             fjy2             = _mm_add_ps(fjy2,ty);
2609             fjz2             = _mm_add_ps(fjz2,tz);
2610
2611             }
2612
2613             /**************************
2614              * CALCULATE INTERACTIONS *
2615              **************************/
2616
2617             if (gmx_mm_any_lt(rsq23,rcutoff2))
2618             {
2619
2620             r23              = _mm_mul_ps(rsq23,rinv23);
2621             r23              = _mm_andnot_ps(dummy_mask,r23);
2622
2623             /* EWALD ELECTROSTATICS */
2624
2625             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2626             ewrt             = _mm_mul_ps(r23,ewtabscale);
2627             ewitab           = _mm_cvttps_epi32(ewrt);
2628             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2629             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2630                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2631                                          &ewtabF,&ewtabFn);
2632             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2633             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2634
2635             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
2636
2637             fscal            = felec;
2638
2639             fscal            = _mm_and_ps(fscal,cutoff_mask);
2640
2641             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2642
2643             /* Calculate temporary vectorial force */
2644             tx               = _mm_mul_ps(fscal,dx23);
2645             ty               = _mm_mul_ps(fscal,dy23);
2646             tz               = _mm_mul_ps(fscal,dz23);
2647
2648             /* Update vectorial force */
2649             fix2             = _mm_add_ps(fix2,tx);
2650             fiy2             = _mm_add_ps(fiy2,ty);
2651             fiz2             = _mm_add_ps(fiz2,tz);
2652
2653             fjx3             = _mm_add_ps(fjx3,tx);
2654             fjy3             = _mm_add_ps(fjy3,ty);
2655             fjz3             = _mm_add_ps(fjz3,tz);
2656
2657             }
2658
2659             /**************************
2660              * CALCULATE INTERACTIONS *
2661              **************************/
2662
2663             if (gmx_mm_any_lt(rsq31,rcutoff2))
2664             {
2665
2666             r31              = _mm_mul_ps(rsq31,rinv31);
2667             r31              = _mm_andnot_ps(dummy_mask,r31);
2668
2669             /* EWALD ELECTROSTATICS */
2670
2671             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2672             ewrt             = _mm_mul_ps(r31,ewtabscale);
2673             ewitab           = _mm_cvttps_epi32(ewrt);
2674             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2675             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2676                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2677                                          &ewtabF,&ewtabFn);
2678             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2679             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2680
2681             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
2682
2683             fscal            = felec;
2684
2685             fscal            = _mm_and_ps(fscal,cutoff_mask);
2686
2687             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2688
2689             /* Calculate temporary vectorial force */
2690             tx               = _mm_mul_ps(fscal,dx31);
2691             ty               = _mm_mul_ps(fscal,dy31);
2692             tz               = _mm_mul_ps(fscal,dz31);
2693
2694             /* Update vectorial force */
2695             fix3             = _mm_add_ps(fix3,tx);
2696             fiy3             = _mm_add_ps(fiy3,ty);
2697             fiz3             = _mm_add_ps(fiz3,tz);
2698
2699             fjx1             = _mm_add_ps(fjx1,tx);
2700             fjy1             = _mm_add_ps(fjy1,ty);
2701             fjz1             = _mm_add_ps(fjz1,tz);
2702
2703             }
2704
2705             /**************************
2706              * CALCULATE INTERACTIONS *
2707              **************************/
2708
2709             if (gmx_mm_any_lt(rsq32,rcutoff2))
2710             {
2711
2712             r32              = _mm_mul_ps(rsq32,rinv32);
2713             r32              = _mm_andnot_ps(dummy_mask,r32);
2714
2715             /* EWALD ELECTROSTATICS */
2716
2717             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2718             ewrt             = _mm_mul_ps(r32,ewtabscale);
2719             ewitab           = _mm_cvttps_epi32(ewrt);
2720             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2721             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2722                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2723                                          &ewtabF,&ewtabFn);
2724             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2725             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2726
2727             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
2728
2729             fscal            = felec;
2730
2731             fscal            = _mm_and_ps(fscal,cutoff_mask);
2732
2733             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2734
2735             /* Calculate temporary vectorial force */
2736             tx               = _mm_mul_ps(fscal,dx32);
2737             ty               = _mm_mul_ps(fscal,dy32);
2738             tz               = _mm_mul_ps(fscal,dz32);
2739
2740             /* Update vectorial force */
2741             fix3             = _mm_add_ps(fix3,tx);
2742             fiy3             = _mm_add_ps(fiy3,ty);
2743             fiz3             = _mm_add_ps(fiz3,tz);
2744
2745             fjx2             = _mm_add_ps(fjx2,tx);
2746             fjy2             = _mm_add_ps(fjy2,ty);
2747             fjz2             = _mm_add_ps(fjz2,tz);
2748
2749             }
2750
2751             /**************************
2752              * CALCULATE INTERACTIONS *
2753              **************************/
2754
2755             if (gmx_mm_any_lt(rsq33,rcutoff2))
2756             {
2757
2758             r33              = _mm_mul_ps(rsq33,rinv33);
2759             r33              = _mm_andnot_ps(dummy_mask,r33);
2760
2761             /* EWALD ELECTROSTATICS */
2762
2763             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2764             ewrt             = _mm_mul_ps(r33,ewtabscale);
2765             ewitab           = _mm_cvttps_epi32(ewrt);
2766             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2767             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2768                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2769                                          &ewtabF,&ewtabFn);
2770             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2771             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2772
2773             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
2774
2775             fscal            = felec;
2776
2777             fscal            = _mm_and_ps(fscal,cutoff_mask);
2778
2779             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2780
2781             /* Calculate temporary vectorial force */
2782             tx               = _mm_mul_ps(fscal,dx33);
2783             ty               = _mm_mul_ps(fscal,dy33);
2784             tz               = _mm_mul_ps(fscal,dz33);
2785
2786             /* Update vectorial force */
2787             fix3             = _mm_add_ps(fix3,tx);
2788             fiy3             = _mm_add_ps(fiy3,ty);
2789             fiz3             = _mm_add_ps(fiz3,tz);
2790
2791             fjx3             = _mm_add_ps(fjx3,tx);
2792             fjy3             = _mm_add_ps(fjy3,ty);
2793             fjz3             = _mm_add_ps(fjz3,tz);
2794
2795             }
2796
2797             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2798             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2799             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2800             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2801
2802             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2803                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2804                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2805
2806             /* Inner loop uses 393 flops */
2807         }
2808
2809         /* End of innermost loop */
2810
2811         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2812                                               f+i_coord_offset,fshift+i_shift_offset);
2813
2814         /* Increment number of inner iterations */
2815         inneriter                  += j_index_end - j_index_start;
2816
2817         /* Outer loop uses 24 flops */
2818     }
2819
2820     /* Increment number of outer iterations */
2821     outeriter        += nri;
2822
2823     /* Update outer/inner flops */
2824
2825     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*393);
2826 }