src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_VdwLJ_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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  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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/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_ElecEw_VdwLJ_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_ElecEw_VdwLJ_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     /* Avoid stupid compiler warnings */
 170     jnrA = jnrB = jnrC = jnrD = 0;
 171     j_coord_offsetA = 0;
 172     j_coord_offsetB = 0;
 173     j_coord_offsetC = 0;
 174     j_coord_offsetD = 0;
 175
 176     outeriter        = 0;
 177     inneriter        = 0;
 178
 179     for(iidx=0;iidx<4*DIM;iidx++)
 180     {
 181         scratch[iidx] = 0.0;
 182     }
 183
 184     /* Start outer loop over neighborlists */
 185     for(iidx=0; iidx<nri; iidx++)
 186     {
 187         /* Load shift vector for this list */
 188         i_shift_offset   = DIM*shiftidx[iidx];
 189
 190         /* Load limits for loop over neighbors */
 191         j_index_start    = jindex[iidx];
 192         j_index_end      = jindex[iidx+1];
 193
 194         /* Get outer coordinate index */
 195         inr              = iinr[iidx];
 196         i_coord_offset   = DIM*inr;
 197
 198         /* Load i particle coords and add shift vector */
 199         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 200                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 201
 202         fix0             = _mm_setzero_ps();
 203         fiy0             = _mm_setzero_ps();
 204         fiz0             = _mm_setzero_ps();
 205         fix1             = _mm_setzero_ps();
 206         fiy1             = _mm_setzero_ps();
 207         fiz1             = _mm_setzero_ps();
 208         fix2             = _mm_setzero_ps();
 209         fiy2             = _mm_setzero_ps();
 210         fiz2             = _mm_setzero_ps();
 211         fix3             = _mm_setzero_ps();
 212         fiy3             = _mm_setzero_ps();
 213         fiz3             = _mm_setzero_ps();
 214
 215         /* Reset potential sums */
 216         velecsum         = _mm_setzero_ps();
 217         vvdwsum          = _mm_setzero_ps();
 218
 219         /* Start inner kernel loop */
 220         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 221         {
 222
 223             /* Get j neighbor index, and coordinate index */
 224             jnrA             = jjnr[jidx];
 225             jnrB             = jjnr[jidx+1];
 226             jnrC             = jjnr[jidx+2];
 227             jnrD             = jjnr[jidx+3];
 228             j_coord_offsetA  = DIM*jnrA;
 229             j_coord_offsetB  = DIM*jnrB;
 230             j_coord_offsetC  = DIM*jnrC;
 231             j_coord_offsetD  = DIM*jnrD;
 232
 233             /* load j atom coordinates */
 234             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 235                                               x+j_coord_offsetC,x+j_coord_offsetD,
 236                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 237                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 238
 239             /* Calculate displacement vector */
 240             dx00             = _mm_sub_ps(ix0,jx0);
 241             dy00             = _mm_sub_ps(iy0,jy0);
 242             dz00             = _mm_sub_ps(iz0,jz0);
 243             dx11             = _mm_sub_ps(ix1,jx1);
 244             dy11             = _mm_sub_ps(iy1,jy1);
 245             dz11             = _mm_sub_ps(iz1,jz1);
 246             dx12             = _mm_sub_ps(ix1,jx2);
 247             dy12             = _mm_sub_ps(iy1,jy2);
 248             dz12             = _mm_sub_ps(iz1,jz2);
 249             dx13             = _mm_sub_ps(ix1,jx3);
 250             dy13             = _mm_sub_ps(iy1,jy3);
 251             dz13             = _mm_sub_ps(iz1,jz3);
 252             dx21             = _mm_sub_ps(ix2,jx1);
 253             dy21             = _mm_sub_ps(iy2,jy1);
 254             dz21             = _mm_sub_ps(iz2,jz1);
 255             dx22             = _mm_sub_ps(ix2,jx2);
 256             dy22             = _mm_sub_ps(iy2,jy2);
 257             dz22             = _mm_sub_ps(iz2,jz2);
 258             dx23             = _mm_sub_ps(ix2,jx3);
 259             dy23             = _mm_sub_ps(iy2,jy3);
 260             dz23             = _mm_sub_ps(iz2,jz3);
 261             dx31             = _mm_sub_ps(ix3,jx1);
 262             dy31             = _mm_sub_ps(iy3,jy1);
 263             dz31             = _mm_sub_ps(iz3,jz1);
 264             dx32             = _mm_sub_ps(ix3,jx2);
 265             dy32             = _mm_sub_ps(iy3,jy2);
 266             dz32             = _mm_sub_ps(iz3,jz2);
 267             dx33             = _mm_sub_ps(ix3,jx3);
 268             dy33             = _mm_sub_ps(iy3,jy3);
 269             dz33             = _mm_sub_ps(iz3,jz3);
 270
 271             /* Calculate squared distance and things based on it */
 272             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 273             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 274             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 275             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 276             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 277             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 278             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 279             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 280             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 281             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 282
 283             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 284             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 285             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 286             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 287             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 288             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 289             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 290             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 291             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 292
 293             rinvsq00         = gmx_mm_inv_ps(rsq00);
 294             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 295             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 296             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 297             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 298             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 299             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 300             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 301             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 302             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 303
 304             fjx0             = _mm_setzero_ps();
 305             fjy0             = _mm_setzero_ps();
 306             fjz0             = _mm_setzero_ps();
 307             fjx1             = _mm_setzero_ps();
 308             fjy1             = _mm_setzero_ps();
 309             fjz1             = _mm_setzero_ps();
 310             fjx2             = _mm_setzero_ps();
 311             fjy2             = _mm_setzero_ps();
 312             fjz2             = _mm_setzero_ps();
 313             fjx3             = _mm_setzero_ps();
 314             fjy3             = _mm_setzero_ps();
 315             fjz3             = _mm_setzero_ps();
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             /* LENNARD-JONES DISPERSION/REPULSION */
 322
 323             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 324             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 325             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 326             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 327             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 328
 329             /* Update potential sum for this i atom from the interaction with this j atom. */
 330             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 331
 332             fscal            = fvdw;
 333
 334             /* Calculate temporary vectorial force */
 335             tx               = _mm_mul_ps(fscal,dx00);
 336             ty               = _mm_mul_ps(fscal,dy00);
 337             tz               = _mm_mul_ps(fscal,dz00);
 338
 339             /* Update vectorial force */
 340             fix0             = _mm_add_ps(fix0,tx);
 341             fiy0             = _mm_add_ps(fiy0,ty);
 342             fiz0             = _mm_add_ps(fiz0,tz);
 343
 344             fjx0             = _mm_add_ps(fjx0,tx);
 345             fjy0             = _mm_add_ps(fjy0,ty);
 346             fjz0             = _mm_add_ps(fjz0,tz);
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             r11              = _mm_mul_ps(rsq11,rinv11);
 353
 354             /* EWALD ELECTROSTATICS */
 355
 356             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 357             ewrt             = _mm_mul_ps(r11,ewtabscale);
 358             ewitab           = _mm_cvttps_epi32(ewrt);
 359             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 360             ewitab           = _mm_slli_epi32(ewitab,2);
 361             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 362             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 363             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 364             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 365             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 366             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 367             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 368             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 369             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 370
 371             /* Update potential sum for this i atom from the interaction with this j atom. */
 372             velecsum         = _mm_add_ps(velecsum,velec);
 373
 374             fscal            = felec;
 375
 376             /* Calculate temporary vectorial force */
 377             tx               = _mm_mul_ps(fscal,dx11);
 378             ty               = _mm_mul_ps(fscal,dy11);
 379             tz               = _mm_mul_ps(fscal,dz11);
 380
 381             /* Update vectorial force */
 382             fix1             = _mm_add_ps(fix1,tx);
 383             fiy1             = _mm_add_ps(fiy1,ty);
 384             fiz1             = _mm_add_ps(fiz1,tz);
 385
 386             fjx1             = _mm_add_ps(fjx1,tx);
 387             fjy1             = _mm_add_ps(fjy1,ty);
 388             fjz1             = _mm_add_ps(fjz1,tz);
 389
 390             /**************************
 391              * CALCULATE INTERACTIONS *
 392              **************************/
 393
 394             r12              = _mm_mul_ps(rsq12,rinv12);
 395
 396             /* EWALD ELECTROSTATICS */
 397
 398             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 399             ewrt             = _mm_mul_ps(r12,ewtabscale);
 400             ewitab           = _mm_cvttps_epi32(ewrt);
 401             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 402             ewitab           = _mm_slli_epi32(ewitab,2);
 403             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 404             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 405             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 406             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 407             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 408             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 409             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 410             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 411             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 412
 413             /* Update potential sum for this i atom from the interaction with this j atom. */
 414             velecsum         = _mm_add_ps(velecsum,velec);
 415
 416             fscal            = felec;
 417
 418             /* Calculate temporary vectorial force */
 419             tx               = _mm_mul_ps(fscal,dx12);
 420             ty               = _mm_mul_ps(fscal,dy12);
 421             tz               = _mm_mul_ps(fscal,dz12);
 422
 423             /* Update vectorial force */
 424             fix1             = _mm_add_ps(fix1,tx);
 425             fiy1             = _mm_add_ps(fiy1,ty);
 426             fiz1             = _mm_add_ps(fiz1,tz);
 427
 428             fjx2             = _mm_add_ps(fjx2,tx);
 429             fjy2             = _mm_add_ps(fjy2,ty);
 430             fjz2             = _mm_add_ps(fjz2,tz);
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             r13              = _mm_mul_ps(rsq13,rinv13);
 437
 438             /* EWALD ELECTROSTATICS */
 439
 440             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 441             ewrt             = _mm_mul_ps(r13,ewtabscale);
 442             ewitab           = _mm_cvttps_epi32(ewrt);
 443             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 444             ewitab           = _mm_slli_epi32(ewitab,2);
 445             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 446             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 447             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 448             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 449             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 450             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 451             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 452             velec            = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
 453             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velecsum         = _mm_add_ps(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = _mm_mul_ps(fscal,dx13);
 462             ty               = _mm_mul_ps(fscal,dy13);
 463             tz               = _mm_mul_ps(fscal,dz13);
 464
 465             /* Update vectorial force */
 466             fix1             = _mm_add_ps(fix1,tx);
 467             fiy1             = _mm_add_ps(fiy1,ty);
 468             fiz1             = _mm_add_ps(fiz1,tz);
 469
 470             fjx3             = _mm_add_ps(fjx3,tx);
 471             fjy3             = _mm_add_ps(fjy3,ty);
 472             fjz3             = _mm_add_ps(fjz3,tz);
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             r21              = _mm_mul_ps(rsq21,rinv21);
 479
 480             /* EWALD ELECTROSTATICS */
 481
 482             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 483             ewrt             = _mm_mul_ps(r21,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(qq21,_mm_sub_ps(rinv21,velec));
 495             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 496
 497             /* Update potential sum for this i atom from the interaction with this j atom. */
 498             velecsum         = _mm_add_ps(velecsum,velec);
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = _mm_mul_ps(fscal,dx21);
 504             ty               = _mm_mul_ps(fscal,dy21);
 505             tz               = _mm_mul_ps(fscal,dz21);
 506
 507             /* Update vectorial force */
 508             fix2             = _mm_add_ps(fix2,tx);
 509             fiy2             = _mm_add_ps(fiy2,ty);
 510             fiz2             = _mm_add_ps(fiz2,tz);
 511
 512             fjx1             = _mm_add_ps(fjx1,tx);
 513             fjy1             = _mm_add_ps(fjy1,ty);
 514             fjz1             = _mm_add_ps(fjz1,tz);
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             r22              = _mm_mul_ps(rsq22,rinv22);
 521
 522             /* EWALD ELECTROSTATICS */
 523
 524             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 525             ewrt             = _mm_mul_ps(r22,ewtabscale);
 526             ewitab           = _mm_cvttps_epi32(ewrt);
 527             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 528             ewitab           = _mm_slli_epi32(ewitab,2);
 529             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 530             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 531             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 532             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 533             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 534             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 535             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 536             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
 537             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 538
 539             /* Update potential sum for this i atom from the interaction with this j atom. */
 540             velecsum         = _mm_add_ps(velecsum,velec);
 541
 542             fscal            = felec;
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = _mm_mul_ps(fscal,dx22);
 546             ty               = _mm_mul_ps(fscal,dy22);
 547             tz               = _mm_mul_ps(fscal,dz22);
 548
 549             /* Update vectorial force */
 550             fix2             = _mm_add_ps(fix2,tx);
 551             fiy2             = _mm_add_ps(fiy2,ty);
 552             fiz2             = _mm_add_ps(fiz2,tz);
 553
 554             fjx2             = _mm_add_ps(fjx2,tx);
 555             fjy2             = _mm_add_ps(fjy2,ty);
 556             fjz2             = _mm_add_ps(fjz2,tz);
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             r23              = _mm_mul_ps(rsq23,rinv23);
 563
 564             /* EWALD ELECTROSTATICS */
 565
 566             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 567             ewrt             = _mm_mul_ps(r23,ewtabscale);
 568             ewitab           = _mm_cvttps_epi32(ewrt);
 569             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 570             ewitab           = _mm_slli_epi32(ewitab,2);
 571             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 572             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 573             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 574             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 575             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 576             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 577             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 578             velec            = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
 579             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
 580
 581             /* Update potential sum for this i atom from the interaction with this j atom. */
 582             velecsum         = _mm_add_ps(velecsum,velec);
 583
 584             fscal            = felec;
 585
 586             /* Calculate temporary vectorial force */
 587             tx               = _mm_mul_ps(fscal,dx23);
 588             ty               = _mm_mul_ps(fscal,dy23);
 589             tz               = _mm_mul_ps(fscal,dz23);
 590
 591             /* Update vectorial force */
 592             fix2             = _mm_add_ps(fix2,tx);
 593             fiy2             = _mm_add_ps(fiy2,ty);
 594             fiz2             = _mm_add_ps(fiz2,tz);
 595
 596             fjx3             = _mm_add_ps(fjx3,tx);
 597             fjy3             = _mm_add_ps(fjy3,ty);
 598             fjz3             = _mm_add_ps(fjz3,tz);
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             r31              = _mm_mul_ps(rsq31,rinv31);
 605
 606             /* EWALD ELECTROSTATICS */
 607
 608             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 609             ewrt             = _mm_mul_ps(r31,ewtabscale);
 610             ewitab           = _mm_cvttps_epi32(ewrt);
 611             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 612             ewitab           = _mm_slli_epi32(ewitab,2);
 613             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 614             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 615             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 616             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 617             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 618             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 619             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 620             velec            = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
 621             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
 622
 623             /* Update potential sum for this i atom from the interaction with this j atom. */
 624             velecsum         = _mm_add_ps(velecsum,velec);
 625
 626             fscal            = felec;
 627
 628             /* Calculate temporary vectorial force */
 629             tx               = _mm_mul_ps(fscal,dx31);
 630             ty               = _mm_mul_ps(fscal,dy31);
 631             tz               = _mm_mul_ps(fscal,dz31);
 632
 633             /* Update vectorial force */
 634             fix3             = _mm_add_ps(fix3,tx);
 635             fiy3             = _mm_add_ps(fiy3,ty);
 636             fiz3             = _mm_add_ps(fiz3,tz);
 637
 638             fjx1             = _mm_add_ps(fjx1,tx);
 639             fjy1             = _mm_add_ps(fjy1,ty);
 640             fjz1             = _mm_add_ps(fjz1,tz);
 641
 642             /**************************
 643              * CALCULATE INTERACTIONS *
 644              **************************/
 645
 646             r32              = _mm_mul_ps(rsq32,rinv32);
 647
 648             /* EWALD ELECTROSTATICS */
 649
 650             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 651             ewrt             = _mm_mul_ps(r32,ewtabscale);
 652             ewitab           = _mm_cvttps_epi32(ewrt);
 653             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 654             ewitab           = _mm_slli_epi32(ewitab,2);
 655             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 656             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 657             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 658             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 659             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 660             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 661             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 662             velec            = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
 663             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
 664
 665             /* Update potential sum for this i atom from the interaction with this j atom. */
 666             velecsum         = _mm_add_ps(velecsum,velec);
 667
 668             fscal            = felec;
 669
 670             /* Calculate temporary vectorial force */
 671             tx               = _mm_mul_ps(fscal,dx32);
 672             ty               = _mm_mul_ps(fscal,dy32);
 673             tz               = _mm_mul_ps(fscal,dz32);
 674
 675             /* Update vectorial force */
 676             fix3             = _mm_add_ps(fix3,tx);
 677             fiy3             = _mm_add_ps(fiy3,ty);
 678             fiz3             = _mm_add_ps(fiz3,tz);
 679
 680             fjx2             = _mm_add_ps(fjx2,tx);
 681             fjy2             = _mm_add_ps(fjy2,ty);
 682             fjz2             = _mm_add_ps(fjz2,tz);
 683
 684             /**************************
 685              * CALCULATE INTERACTIONS *
 686              **************************/
 687
 688             r33              = _mm_mul_ps(rsq33,rinv33);
 689
 690             /* EWALD ELECTROSTATICS */
 691
 692             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 693             ewrt             = _mm_mul_ps(r33,ewtabscale);
 694             ewitab           = _mm_cvttps_epi32(ewrt);
 695             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 696             ewitab           = _mm_slli_epi32(ewitab,2);
 697             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 698             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 699             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 700             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 701             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 702             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 703             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 704             velec            = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
 705             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
 706
 707             /* Update potential sum for this i atom from the interaction with this j atom. */
 708             velecsum         = _mm_add_ps(velecsum,velec);
 709
 710             fscal            = felec;
 711
 712             /* Calculate temporary vectorial force */
 713             tx               = _mm_mul_ps(fscal,dx33);
 714             ty               = _mm_mul_ps(fscal,dy33);
 715             tz               = _mm_mul_ps(fscal,dz33);
 716
 717             /* Update vectorial force */
 718             fix3             = _mm_add_ps(fix3,tx);
 719             fiy3             = _mm_add_ps(fiy3,ty);
 720             fiz3             = _mm_add_ps(fiz3,tz);
 721
 722             fjx3             = _mm_add_ps(fjx3,tx);
 723             fjy3             = _mm_add_ps(fjy3,ty);
 724             fjz3             = _mm_add_ps(fjz3,tz);
 725
 726             fjptrA             = f+j_coord_offsetA;
 727             fjptrB             = f+j_coord_offsetB;
 728             fjptrC             = f+j_coord_offsetC;
 729             fjptrD             = f+j_coord_offsetD;
 730
 731             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 732                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 733                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 734
 735             /* Inner loop uses 404 flops */
 736         }
 737
 738         if(jidx<j_index_end)
 739         {
 740
 741             /* Get j neighbor index, and coordinate index */
 742             jnrlistA         = jjnr[jidx];
 743             jnrlistB         = jjnr[jidx+1];
 744             jnrlistC         = jjnr[jidx+2];
 745             jnrlistD         = jjnr[jidx+3];
 746             /* Sign of each element will be negative for non-real atoms.
 747              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 748              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 749              */
 750             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 751             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 752             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 753             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 754             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 755             j_coord_offsetA  = DIM*jnrA;
 756             j_coord_offsetB  = DIM*jnrB;
 757             j_coord_offsetC  = DIM*jnrC;
 758             j_coord_offsetD  = DIM*jnrD;
 759
 760             /* load j atom coordinates */
 761             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 762                                               x+j_coord_offsetC,x+j_coord_offsetD,
 763                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 764                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 765
 766             /* Calculate displacement vector */
 767             dx00             = _mm_sub_ps(ix0,jx0);
 768             dy00             = _mm_sub_ps(iy0,jy0);
 769             dz00             = _mm_sub_ps(iz0,jz0);
 770             dx11             = _mm_sub_ps(ix1,jx1);
 771             dy11             = _mm_sub_ps(iy1,jy1);
 772             dz11             = _mm_sub_ps(iz1,jz1);
 773             dx12             = _mm_sub_ps(ix1,jx2);
 774             dy12             = _mm_sub_ps(iy1,jy2);
 775             dz12             = _mm_sub_ps(iz1,jz2);
 776             dx13             = _mm_sub_ps(ix1,jx3);
 777             dy13             = _mm_sub_ps(iy1,jy3);
 778             dz13             = _mm_sub_ps(iz1,jz3);
 779             dx21             = _mm_sub_ps(ix2,jx1);
 780             dy21             = _mm_sub_ps(iy2,jy1);
 781             dz21             = _mm_sub_ps(iz2,jz1);
 782             dx22             = _mm_sub_ps(ix2,jx2);
 783             dy22             = _mm_sub_ps(iy2,jy2);
 784             dz22             = _mm_sub_ps(iz2,jz2);
 785             dx23             = _mm_sub_ps(ix2,jx3);
 786             dy23             = _mm_sub_ps(iy2,jy3);
 787             dz23             = _mm_sub_ps(iz2,jz3);
 788             dx31             = _mm_sub_ps(ix3,jx1);
 789             dy31             = _mm_sub_ps(iy3,jy1);
 790             dz31             = _mm_sub_ps(iz3,jz1);
 791             dx32             = _mm_sub_ps(ix3,jx2);
 792             dy32             = _mm_sub_ps(iy3,jy2);
 793             dz32             = _mm_sub_ps(iz3,jz2);
 794             dx33             = _mm_sub_ps(ix3,jx3);
 795             dy33             = _mm_sub_ps(iy3,jy3);
 796             dz33             = _mm_sub_ps(iz3,jz3);
 797
 798             /* Calculate squared distance and things based on it */
 799             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 800             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 801             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 802             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 803             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 804             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 805             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 806             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 807             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 808             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 809
 810             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 811             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 812             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 813             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 814             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 815             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 816             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 817             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 818             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 819
 820             rinvsq00         = gmx_mm_inv_ps(rsq00);
 821             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 822             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 823             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 824             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 825             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 826             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 827             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 828             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 829             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 830
 831             fjx0             = _mm_setzero_ps();
 832             fjy0             = _mm_setzero_ps();
 833             fjz0             = _mm_setzero_ps();
 834             fjx1             = _mm_setzero_ps();
 835             fjy1             = _mm_setzero_ps();
 836             fjz1             = _mm_setzero_ps();
 837             fjx2             = _mm_setzero_ps();
 838             fjy2             = _mm_setzero_ps();
 839             fjz2             = _mm_setzero_ps();
 840             fjx3             = _mm_setzero_ps();
 841             fjy3             = _mm_setzero_ps();
 842             fjz3             = _mm_setzero_ps();
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             /* LENNARD-JONES DISPERSION/REPULSION */
 849
 850             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 851             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 852             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 853             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 854             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 855
 856             /* Update potential sum for this i atom from the interaction with this j atom. */
 857             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 858             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 859
 860             fscal            = fvdw;
 861
 862             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 863
 864             /* Calculate temporary vectorial force */
 865             tx               = _mm_mul_ps(fscal,dx00);
 866             ty               = _mm_mul_ps(fscal,dy00);
 867             tz               = _mm_mul_ps(fscal,dz00);
 868
 869             /* Update vectorial force */
 870             fix0             = _mm_add_ps(fix0,tx);
 871             fiy0             = _mm_add_ps(fiy0,ty);
 872             fiz0             = _mm_add_ps(fiz0,tz);
 873
 874             fjx0             = _mm_add_ps(fjx0,tx);
 875             fjy0             = _mm_add_ps(fjy0,ty);
 876             fjz0             = _mm_add_ps(fjz0,tz);
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             r11              = _mm_mul_ps(rsq11,rinv11);
 883             r11              = _mm_andnot_ps(dummy_mask,r11);
 884
 885             /* EWALD ELECTROSTATICS */
 886
 887             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 888             ewrt             = _mm_mul_ps(r11,ewtabscale);
 889             ewitab           = _mm_cvttps_epi32(ewrt);
 890             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 891             ewitab           = _mm_slli_epi32(ewitab,2);
 892             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 893             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 894             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 895             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 896             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 897             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 898             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 899             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 900             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 901
 902             /* Update potential sum for this i atom from the interaction with this j atom. */
 903             velec            = _mm_andnot_ps(dummy_mask,velec);
 904             velecsum         = _mm_add_ps(velecsum,velec);
 905
 906             fscal            = felec;
 907
 908             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 909
 910             /* Calculate temporary vectorial force */
 911             tx               = _mm_mul_ps(fscal,dx11);
 912             ty               = _mm_mul_ps(fscal,dy11);
 913             tz               = _mm_mul_ps(fscal,dz11);
 914
 915             /* Update vectorial force */
 916             fix1             = _mm_add_ps(fix1,tx);
 917             fiy1             = _mm_add_ps(fiy1,ty);
 918             fiz1             = _mm_add_ps(fiz1,tz);
 919
 920             fjx1             = _mm_add_ps(fjx1,tx);
 921             fjy1             = _mm_add_ps(fjy1,ty);
 922             fjz1             = _mm_add_ps(fjz1,tz);
 923
 924             /**************************
 925              * CALCULATE INTERACTIONS *
 926              **************************/
 927
 928             r12              = _mm_mul_ps(rsq12,rinv12);
 929             r12              = _mm_andnot_ps(dummy_mask,r12);
 930
 931             /* EWALD ELECTROSTATICS */
 932
 933             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 934             ewrt             = _mm_mul_ps(r12,ewtabscale);
 935             ewitab           = _mm_cvttps_epi32(ewrt);
 936             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 937             ewitab           = _mm_slli_epi32(ewitab,2);
 938             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 939             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 940             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 941             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 942             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 943             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 944             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 945             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 946             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 947
 948             /* Update potential sum for this i atom from the interaction with this j atom. */
 949             velec            = _mm_andnot_ps(dummy_mask,velec);
 950             velecsum         = _mm_add_ps(velecsum,velec);
 951
 952             fscal            = felec;
 953
 954             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 955
 956             /* Calculate temporary vectorial force */
 957             tx               = _mm_mul_ps(fscal,dx12);
 958             ty               = _mm_mul_ps(fscal,dy12);
 959             tz               = _mm_mul_ps(fscal,dz12);
 960
 961             /* Update vectorial force */
 962             fix1             = _mm_add_ps(fix1,tx);
 963             fiy1             = _mm_add_ps(fiy1,ty);
 964             fiz1             = _mm_add_ps(fiz1,tz);
 965
 966             fjx2             = _mm_add_ps(fjx2,tx);
 967             fjy2             = _mm_add_ps(fjy2,ty);
 968             fjz2             = _mm_add_ps(fjz2,tz);
 969
 970             /**************************
 971              * CALCULATE INTERACTIONS *
 972              **************************/
 973
 974             r13              = _mm_mul_ps(rsq13,rinv13);
 975             r13              = _mm_andnot_ps(dummy_mask,r13);
 976
 977             /* EWALD ELECTROSTATICS */
 978
 979             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 980             ewrt             = _mm_mul_ps(r13,ewtabscale);
 981             ewitab           = _mm_cvttps_epi32(ewrt);
 982             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 983             ewitab           = _mm_slli_epi32(ewitab,2);
 984             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 985             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 986             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 987             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 988             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 989             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 990             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 991             velec            = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
 992             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
 993
 994             /* Update potential sum for this i atom from the interaction with this j atom. */
 995             velec            = _mm_andnot_ps(dummy_mask,velec);
 996             velecsum         = _mm_add_ps(velecsum,velec);
 997
 998             fscal            = felec;
 999
1000             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = _mm_mul_ps(fscal,dx13);
1004             ty               = _mm_mul_ps(fscal,dy13);
1005             tz               = _mm_mul_ps(fscal,dz13);
1006
1007             /* Update vectorial force */
1008             fix1             = _mm_add_ps(fix1,tx);
1009             fiy1             = _mm_add_ps(fiy1,ty);
1010             fiz1             = _mm_add_ps(fiz1,tz);
1011
1012             fjx3             = _mm_add_ps(fjx3,tx);
1013             fjy3             = _mm_add_ps(fjy3,ty);
1014             fjz3             = _mm_add_ps(fjz3,tz);
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             r21              = _mm_mul_ps(rsq21,rinv21);
1021             r21              = _mm_andnot_ps(dummy_mask,r21);
1022
1023             /* EWALD ELECTROSTATICS */
1024
1025             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1026             ewrt             = _mm_mul_ps(r21,ewtabscale);
1027             ewitab           = _mm_cvttps_epi32(ewrt);
1028             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1029             ewitab           = _mm_slli_epi32(ewitab,2);
1030             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1031             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1032             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1033             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1034             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1035             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1036             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1037             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1038             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1039
1040             /* Update potential sum for this i atom from the interaction with this j atom. */
1041             velec            = _mm_andnot_ps(dummy_mask,velec);
1042             velecsum         = _mm_add_ps(velecsum,velec);
1043
1044             fscal            = felec;
1045
1046             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1047
1048             /* Calculate temporary vectorial force */
1049             tx               = _mm_mul_ps(fscal,dx21);
1050             ty               = _mm_mul_ps(fscal,dy21);
1051             tz               = _mm_mul_ps(fscal,dz21);
1052
1053             /* Update vectorial force */
1054             fix2             = _mm_add_ps(fix2,tx);
1055             fiy2             = _mm_add_ps(fiy2,ty);
1056             fiz2             = _mm_add_ps(fiz2,tz);
1057
1058             fjx1             = _mm_add_ps(fjx1,tx);
1059             fjy1             = _mm_add_ps(fjy1,ty);
1060             fjz1             = _mm_add_ps(fjz1,tz);
1061
1062             /**************************
1063              * CALCULATE INTERACTIONS *
1064              **************************/
1065
1066             r22              = _mm_mul_ps(rsq22,rinv22);
1067             r22              = _mm_andnot_ps(dummy_mask,r22);
1068
1069             /* EWALD ELECTROSTATICS */
1070
1071             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1072             ewrt             = _mm_mul_ps(r22,ewtabscale);
1073             ewitab           = _mm_cvttps_epi32(ewrt);
1074             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1075             ewitab           = _mm_slli_epi32(ewitab,2);
1076             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1077             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1078             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1079             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1080             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1081             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1082             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1083             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1084             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1085
1086             /* Update potential sum for this i atom from the interaction with this j atom. */
1087             velec            = _mm_andnot_ps(dummy_mask,velec);
1088             velecsum         = _mm_add_ps(velecsum,velec);
1089
1090             fscal            = felec;
1091
1092             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1093
1094             /* Calculate temporary vectorial force */
1095             tx               = _mm_mul_ps(fscal,dx22);
1096             ty               = _mm_mul_ps(fscal,dy22);
1097             tz               = _mm_mul_ps(fscal,dz22);
1098
1099             /* Update vectorial force */
1100             fix2             = _mm_add_ps(fix2,tx);
1101             fiy2             = _mm_add_ps(fiy2,ty);
1102             fiz2             = _mm_add_ps(fiz2,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              * CALCULATE INTERACTIONS *
1110              **************************/
1111
1112             r23              = _mm_mul_ps(rsq23,rinv23);
1113             r23              = _mm_andnot_ps(dummy_mask,r23);
1114
1115             /* EWALD ELECTROSTATICS */
1116
1117             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1118             ewrt             = _mm_mul_ps(r23,ewtabscale);
1119             ewitab           = _mm_cvttps_epi32(ewrt);
1120             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1121             ewitab           = _mm_slli_epi32(ewitab,2);
1122             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1123             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1124             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1125             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1126             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1127             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1128             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1129             velec            = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
1130             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1131
1132             /* Update potential sum for this i atom from the interaction with this j atom. */
1133             velec            = _mm_andnot_ps(dummy_mask,velec);
1134             velecsum         = _mm_add_ps(velecsum,velec);
1135
1136             fscal            = felec;
1137
1138             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1139
1140             /* Calculate temporary vectorial force */
1141             tx               = _mm_mul_ps(fscal,dx23);
1142             ty               = _mm_mul_ps(fscal,dy23);
1143             tz               = _mm_mul_ps(fscal,dz23);
1144
1145             /* Update vectorial force */
1146             fix2             = _mm_add_ps(fix2,tx);
1147             fiy2             = _mm_add_ps(fiy2,ty);
1148             fiz2             = _mm_add_ps(fiz2,tz);
1149
1150             fjx3             = _mm_add_ps(fjx3,tx);
1151             fjy3             = _mm_add_ps(fjy3,ty);
1152             fjz3             = _mm_add_ps(fjz3,tz);
1153
1154             /**************************
1155              * CALCULATE INTERACTIONS *
1156              **************************/
1157
1158             r31              = _mm_mul_ps(rsq31,rinv31);
1159             r31              = _mm_andnot_ps(dummy_mask,r31);
1160
1161             /* EWALD ELECTROSTATICS */
1162
1163             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164             ewrt             = _mm_mul_ps(r31,ewtabscale);
1165             ewitab           = _mm_cvttps_epi32(ewrt);
1166             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1167             ewitab           = _mm_slli_epi32(ewitab,2);
1168             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1169             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1170             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1171             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1172             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1173             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1174             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1175             velec            = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
1176             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1177
1178             /* Update potential sum for this i atom from the interaction with this j atom. */
1179             velec            = _mm_andnot_ps(dummy_mask,velec);
1180             velecsum         = _mm_add_ps(velecsum,velec);
1181
1182             fscal            = felec;
1183
1184             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1185
1186             /* Calculate temporary vectorial force */
1187             tx               = _mm_mul_ps(fscal,dx31);
1188             ty               = _mm_mul_ps(fscal,dy31);
1189             tz               = _mm_mul_ps(fscal,dz31);
1190
1191             /* Update vectorial force */
1192             fix3             = _mm_add_ps(fix3,tx);
1193             fiy3             = _mm_add_ps(fiy3,ty);
1194             fiz3             = _mm_add_ps(fiz3,tz);
1195
1196             fjx1             = _mm_add_ps(fjx1,tx);
1197             fjy1             = _mm_add_ps(fjy1,ty);
1198             fjz1             = _mm_add_ps(fjz1,tz);
1199
1200             /**************************
1201              * CALCULATE INTERACTIONS *
1202              **************************/
1203
1204             r32              = _mm_mul_ps(rsq32,rinv32);
1205             r32              = _mm_andnot_ps(dummy_mask,r32);
1206
1207             /* EWALD ELECTROSTATICS */
1208
1209             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1210             ewrt             = _mm_mul_ps(r32,ewtabscale);
1211             ewitab           = _mm_cvttps_epi32(ewrt);
1212             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1213             ewitab           = _mm_slli_epi32(ewitab,2);
1214             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1215             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1216             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1217             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1218             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1219             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1220             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1221             velec            = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
1222             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1223
1224             /* Update potential sum for this i atom from the interaction with this j atom. */
1225             velec            = _mm_andnot_ps(dummy_mask,velec);
1226             velecsum         = _mm_add_ps(velecsum,velec);
1227
1228             fscal            = felec;
1229
1230             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1231
1232             /* Calculate temporary vectorial force */
1233             tx               = _mm_mul_ps(fscal,dx32);
1234             ty               = _mm_mul_ps(fscal,dy32);
1235             tz               = _mm_mul_ps(fscal,dz32);
1236
1237             /* Update vectorial force */
1238             fix3             = _mm_add_ps(fix3,tx);
1239             fiy3             = _mm_add_ps(fiy3,ty);
1240             fiz3             = _mm_add_ps(fiz3,tz);
1241
1242             fjx2             = _mm_add_ps(fjx2,tx);
1243             fjy2             = _mm_add_ps(fjy2,ty);
1244             fjz2             = _mm_add_ps(fjz2,tz);
1245
1246             /**************************
1247              * CALCULATE INTERACTIONS *
1248              **************************/
1249
1250             r33              = _mm_mul_ps(rsq33,rinv33);
1251             r33              = _mm_andnot_ps(dummy_mask,r33);
1252
1253             /* EWALD ELECTROSTATICS */
1254
1255             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1256             ewrt             = _mm_mul_ps(r33,ewtabscale);
1257             ewitab           = _mm_cvttps_epi32(ewrt);
1258             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1259             ewitab           = _mm_slli_epi32(ewitab,2);
1260             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1261             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1262             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1263             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1264             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1265             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1266             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1267             velec            = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
1268             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1269
1270             /* Update potential sum for this i atom from the interaction with this j atom. */
1271             velec            = _mm_andnot_ps(dummy_mask,velec);
1272             velecsum         = _mm_add_ps(velecsum,velec);
1273
1274             fscal            = felec;
1275
1276             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1277
1278             /* Calculate temporary vectorial force */
1279             tx               = _mm_mul_ps(fscal,dx33);
1280             ty               = _mm_mul_ps(fscal,dy33);
1281             tz               = _mm_mul_ps(fscal,dz33);
1282
1283             /* Update vectorial force */
1284             fix3             = _mm_add_ps(fix3,tx);
1285             fiy3             = _mm_add_ps(fiy3,ty);
1286             fiz3             = _mm_add_ps(fiz3,tz);
1287
1288             fjx3             = _mm_add_ps(fjx3,tx);
1289             fjy3             = _mm_add_ps(fjy3,ty);
1290             fjz3             = _mm_add_ps(fjz3,tz);
1291
1292             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1293             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1294             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1295             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1296
1297             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1298                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1299                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1300
1301             /* Inner loop uses 413 flops */
1302         }
1303
1304         /* End of innermost loop */
1305
1306         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1307                                               f+i_coord_offset,fshift+i_shift_offset);
1308
1309         ggid                        = gid[iidx];
1310         /* Update potential energies */
1311         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1312         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1313
1314         /* Increment number of inner iterations */
1315         inneriter                  += j_index_end - j_index_start;
1316
1317         /* Outer loop uses 26 flops */
1318     }
1319
1320     /* Increment number of outer iterations */
1321     outeriter        += nri;
1322
1323     /* Update outer/inner flops */
1324
1325     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*413);
1326 }
1327 /*
1328  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_single
1329  * Electrostatics interaction: Ewald
1330  * VdW interaction:            LennardJones
1331  * Geometry:                   Water4-Water4
1332  * Calculate force/pot:        Force
1333  */
1334 void
1335 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_single
1336                     (t_nblist                    * gmx_restrict       nlist,
1337                      rvec                        * gmx_restrict          xx,
1338                      rvec                        * gmx_restrict          ff,
1339                      t_forcerec                  * gmx_restrict          fr,
1340                      t_mdatoms                   * gmx_restrict     mdatoms,
1341                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1342                      t_nrnb                      * gmx_restrict        nrnb)
1343 {
1344     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1345      * just 0 for non-waters.
1346      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1347      * jnr indices corresponding to data put in the four positions in the SIMD register.
1348      */
1349     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1350     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1351     int              jnrA,jnrB,jnrC,jnrD;
1352     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1353     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1354     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1355     real             rcutoff_scalar;
1356     real             *shiftvec,*fshift,*x,*f;
1357     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1358     real             scratch[4*DIM];
1359     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1360     int              vdwioffset0;
1361     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1362     int              vdwioffset1;
1363     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1364     int              vdwioffset2;
1365     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1366     int              vdwioffset3;
1367     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1368     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1369     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1370     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1371     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1372     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1373     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1374     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1375     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1376     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1377     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1378     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1379     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1380     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1381     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1382     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1383     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1384     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1385     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1386     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1387     real             *charge;
1388     int              nvdwtype;
1389     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1390     int              *vdwtype;
1391     real             *vdwparam;
1392     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1393     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1394     __m128i          ewitab;
1395     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1396     real             *ewtab;
1397     __m128           dummy_mask,cutoff_mask;
1398     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1399     __m128           one     = _mm_set1_ps(1.0);
1400     __m128           two     = _mm_set1_ps(2.0);
1401     x                = xx[0];
1402     f                = ff[0];
1403
1404     nri              = nlist->nri;
1405     iinr             = nlist->iinr;
1406     jindex           = nlist->jindex;
1407     jjnr             = nlist->jjnr;
1408     shiftidx         = nlist->shift;
1409     gid              = nlist->gid;
1410     shiftvec         = fr->shift_vec[0];
1411     fshift           = fr->fshift[0];
1412     facel            = _mm_set1_ps(fr->epsfac);
1413     charge           = mdatoms->chargeA;
1414     nvdwtype         = fr->ntype;
1415     vdwparam         = fr->nbfp;
1416     vdwtype          = mdatoms->typeA;
1417
1418     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1419     ewtab            = fr->ic->tabq_coul_F;
1420     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1421     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1422
1423     /* Setup water-specific parameters */
1424     inr              = nlist->iinr[0];
1425     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1426     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1427     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1428     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1429
1430     jq1              = _mm_set1_ps(charge[inr+1]);
1431     jq2              = _mm_set1_ps(charge[inr+2]);
1432     jq3              = _mm_set1_ps(charge[inr+3]);
1433     vdwjidx0A        = 2*vdwtype[inr+0];
1434     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1435     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1436     qq11             = _mm_mul_ps(iq1,jq1);
1437     qq12             = _mm_mul_ps(iq1,jq2);
1438     qq13             = _mm_mul_ps(iq1,jq3);
1439     qq21             = _mm_mul_ps(iq2,jq1);
1440     qq22             = _mm_mul_ps(iq2,jq2);
1441     qq23             = _mm_mul_ps(iq2,jq3);
1442     qq31             = _mm_mul_ps(iq3,jq1);
1443     qq32             = _mm_mul_ps(iq3,jq2);
1444     qq33             = _mm_mul_ps(iq3,jq3);
1445
1446     /* Avoid stupid compiler warnings */
1447     jnrA = jnrB = jnrC = jnrD = 0;
1448     j_coord_offsetA = 0;
1449     j_coord_offsetB = 0;
1450     j_coord_offsetC = 0;
1451     j_coord_offsetD = 0;
1452
1453     outeriter        = 0;
1454     inneriter        = 0;
1455
1456     for(iidx=0;iidx<4*DIM;iidx++)
1457     {
1458         scratch[iidx] = 0.0;
1459     }
1460
1461     /* Start outer loop over neighborlists */
1462     for(iidx=0; iidx<nri; iidx++)
1463     {
1464         /* Load shift vector for this list */
1465         i_shift_offset   = DIM*shiftidx[iidx];
1466
1467         /* Load limits for loop over neighbors */
1468         j_index_start    = jindex[iidx];
1469         j_index_end      = jindex[iidx+1];
1470
1471         /* Get outer coordinate index */
1472         inr              = iinr[iidx];
1473         i_coord_offset   = DIM*inr;
1474
1475         /* Load i particle coords and add shift vector */
1476         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1477                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1478
1479         fix0             = _mm_setzero_ps();
1480         fiy0             = _mm_setzero_ps();
1481         fiz0             = _mm_setzero_ps();
1482         fix1             = _mm_setzero_ps();
1483         fiy1             = _mm_setzero_ps();
1484         fiz1             = _mm_setzero_ps();
1485         fix2             = _mm_setzero_ps();
1486         fiy2             = _mm_setzero_ps();
1487         fiz2             = _mm_setzero_ps();
1488         fix3             = _mm_setzero_ps();
1489         fiy3             = _mm_setzero_ps();
1490         fiz3             = _mm_setzero_ps();
1491
1492         /* Start inner kernel loop */
1493         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1494         {
1495
1496             /* Get j neighbor index, and coordinate index */
1497             jnrA             = jjnr[jidx];
1498             jnrB             = jjnr[jidx+1];
1499             jnrC             = jjnr[jidx+2];
1500             jnrD             = jjnr[jidx+3];
1501             j_coord_offsetA  = DIM*jnrA;
1502             j_coord_offsetB  = DIM*jnrB;
1503             j_coord_offsetC  = DIM*jnrC;
1504             j_coord_offsetD  = DIM*jnrD;
1505
1506             /* load j atom coordinates */
1507             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1508                                               x+j_coord_offsetC,x+j_coord_offsetD,
1509                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1510                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1511
1512             /* Calculate displacement vector */
1513             dx00             = _mm_sub_ps(ix0,jx0);
1514             dy00             = _mm_sub_ps(iy0,jy0);
1515             dz00             = _mm_sub_ps(iz0,jz0);
1516             dx11             = _mm_sub_ps(ix1,jx1);
1517             dy11             = _mm_sub_ps(iy1,jy1);
1518             dz11             = _mm_sub_ps(iz1,jz1);
1519             dx12             = _mm_sub_ps(ix1,jx2);
1520             dy12             = _mm_sub_ps(iy1,jy2);
1521             dz12             = _mm_sub_ps(iz1,jz2);
1522             dx13             = _mm_sub_ps(ix1,jx3);
1523             dy13             = _mm_sub_ps(iy1,jy3);
1524             dz13             = _mm_sub_ps(iz1,jz3);
1525             dx21             = _mm_sub_ps(ix2,jx1);
1526             dy21             = _mm_sub_ps(iy2,jy1);
1527             dz21             = _mm_sub_ps(iz2,jz1);
1528             dx22             = _mm_sub_ps(ix2,jx2);
1529             dy22             = _mm_sub_ps(iy2,jy2);
1530             dz22             = _mm_sub_ps(iz2,jz2);
1531             dx23             = _mm_sub_ps(ix2,jx3);
1532             dy23             = _mm_sub_ps(iy2,jy3);
1533             dz23             = _mm_sub_ps(iz2,jz3);
1534             dx31             = _mm_sub_ps(ix3,jx1);
1535             dy31             = _mm_sub_ps(iy3,jy1);
1536             dz31             = _mm_sub_ps(iz3,jz1);
1537             dx32             = _mm_sub_ps(ix3,jx2);
1538             dy32             = _mm_sub_ps(iy3,jy2);
1539             dz32             = _mm_sub_ps(iz3,jz2);
1540             dx33             = _mm_sub_ps(ix3,jx3);
1541             dy33             = _mm_sub_ps(iy3,jy3);
1542             dz33             = _mm_sub_ps(iz3,jz3);
1543
1544             /* Calculate squared distance and things based on it */
1545             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1546             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1547             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1548             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1549             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1550             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1551             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1552             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1553             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1554             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1555
1556             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1557             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1558             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1559             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1560             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1561             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1562             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1563             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1564             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1565
1566             rinvsq00         = gmx_mm_inv_ps(rsq00);
1567             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1568             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1569             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1570             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1571             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1572             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1573             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1574             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1575             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1576
1577             fjx0             = _mm_setzero_ps();
1578             fjy0             = _mm_setzero_ps();
1579             fjz0             = _mm_setzero_ps();
1580             fjx1             = _mm_setzero_ps();
1581             fjy1             = _mm_setzero_ps();
1582             fjz1             = _mm_setzero_ps();
1583             fjx2             = _mm_setzero_ps();
1584             fjy2             = _mm_setzero_ps();
1585             fjz2             = _mm_setzero_ps();
1586             fjx3             = _mm_setzero_ps();
1587             fjy3             = _mm_setzero_ps();
1588             fjz3             = _mm_setzero_ps();
1589
1590             /**************************
1591              * CALCULATE INTERACTIONS *
1592              **************************/
1593
1594             /* LENNARD-JONES DISPERSION/REPULSION */
1595
1596             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1597             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1598
1599             fscal            = fvdw;
1600
1601             /* Calculate temporary vectorial force */
1602             tx               = _mm_mul_ps(fscal,dx00);
1603             ty               = _mm_mul_ps(fscal,dy00);
1604             tz               = _mm_mul_ps(fscal,dz00);
1605
1606             /* Update vectorial force */
1607             fix0             = _mm_add_ps(fix0,tx);
1608             fiy0             = _mm_add_ps(fiy0,ty);
1609             fiz0             = _mm_add_ps(fiz0,tz);
1610
1611             fjx0             = _mm_add_ps(fjx0,tx);
1612             fjy0             = _mm_add_ps(fjy0,ty);
1613             fjz0             = _mm_add_ps(fjz0,tz);
1614
1615             /**************************
1616              * CALCULATE INTERACTIONS *
1617              **************************/
1618
1619             r11              = _mm_mul_ps(rsq11,rinv11);
1620
1621             /* EWALD ELECTROSTATICS */
1622
1623             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1624             ewrt             = _mm_mul_ps(r11,ewtabscale);
1625             ewitab           = _mm_cvttps_epi32(ewrt);
1626             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1627             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1628                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1629                                          &ewtabF,&ewtabFn);
1630             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1631             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1632
1633             fscal            = felec;
1634
1635             /* Calculate temporary vectorial force */
1636             tx               = _mm_mul_ps(fscal,dx11);
1637             ty               = _mm_mul_ps(fscal,dy11);
1638             tz               = _mm_mul_ps(fscal,dz11);
1639
1640             /* Update vectorial force */
1641             fix1             = _mm_add_ps(fix1,tx);
1642             fiy1             = _mm_add_ps(fiy1,ty);
1643             fiz1             = _mm_add_ps(fiz1,tz);
1644
1645             fjx1             = _mm_add_ps(fjx1,tx);
1646             fjy1             = _mm_add_ps(fjy1,ty);
1647             fjz1             = _mm_add_ps(fjz1,tz);
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             r12              = _mm_mul_ps(rsq12,rinv12);
1654
1655             /* EWALD ELECTROSTATICS */
1656
1657             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1658             ewrt             = _mm_mul_ps(r12,ewtabscale);
1659             ewitab           = _mm_cvttps_epi32(ewrt);
1660             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1661             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1662                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1663                                          &ewtabF,&ewtabFn);
1664             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1665             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1666
1667             fscal            = felec;
1668
1669             /* Calculate temporary vectorial force */
1670             tx               = _mm_mul_ps(fscal,dx12);
1671             ty               = _mm_mul_ps(fscal,dy12);
1672             tz               = _mm_mul_ps(fscal,dz12);
1673
1674             /* Update vectorial force */
1675             fix1             = _mm_add_ps(fix1,tx);
1676             fiy1             = _mm_add_ps(fiy1,ty);
1677             fiz1             = _mm_add_ps(fiz1,tz);
1678
1679             fjx2             = _mm_add_ps(fjx2,tx);
1680             fjy2             = _mm_add_ps(fjy2,ty);
1681             fjz2             = _mm_add_ps(fjz2,tz);
1682
1683             /**************************
1684              * CALCULATE INTERACTIONS *
1685              **************************/
1686
1687             r13              = _mm_mul_ps(rsq13,rinv13);
1688
1689             /* EWALD ELECTROSTATICS */
1690
1691             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1692             ewrt             = _mm_mul_ps(r13,ewtabscale);
1693             ewitab           = _mm_cvttps_epi32(ewrt);
1694             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1695             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1696                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1697                                          &ewtabF,&ewtabFn);
1698             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1699             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1700
1701             fscal            = felec;
1702
1703             /* Calculate temporary vectorial force */
1704             tx               = _mm_mul_ps(fscal,dx13);
1705             ty               = _mm_mul_ps(fscal,dy13);
1706             tz               = _mm_mul_ps(fscal,dz13);
1707
1708             /* Update vectorial force */
1709             fix1             = _mm_add_ps(fix1,tx);
1710             fiy1             = _mm_add_ps(fiy1,ty);
1711             fiz1             = _mm_add_ps(fiz1,tz);
1712
1713             fjx3             = _mm_add_ps(fjx3,tx);
1714             fjy3             = _mm_add_ps(fjy3,ty);
1715             fjz3             = _mm_add_ps(fjz3,tz);
1716
1717             /**************************
1718              * CALCULATE INTERACTIONS *
1719              **************************/
1720
1721             r21              = _mm_mul_ps(rsq21,rinv21);
1722
1723             /* EWALD ELECTROSTATICS */
1724
1725             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1726             ewrt             = _mm_mul_ps(r21,ewtabscale);
1727             ewitab           = _mm_cvttps_epi32(ewrt);
1728             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1729             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1730                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1731                                          &ewtabF,&ewtabFn);
1732             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1733             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1734
1735             fscal            = felec;
1736
1737             /* Calculate temporary vectorial force */
1738             tx               = _mm_mul_ps(fscal,dx21);
1739             ty               = _mm_mul_ps(fscal,dy21);
1740             tz               = _mm_mul_ps(fscal,dz21);
1741
1742             /* Update vectorial force */
1743             fix2             = _mm_add_ps(fix2,tx);
1744             fiy2             = _mm_add_ps(fiy2,ty);
1745             fiz2             = _mm_add_ps(fiz2,tz);
1746
1747             fjx1             = _mm_add_ps(fjx1,tx);
1748             fjy1             = _mm_add_ps(fjy1,ty);
1749             fjz1             = _mm_add_ps(fjz1,tz);
1750
1751             /**************************
1752              * CALCULATE INTERACTIONS *
1753              **************************/
1754
1755             r22              = _mm_mul_ps(rsq22,rinv22);
1756
1757             /* EWALD ELECTROSTATICS */
1758
1759             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1760             ewrt             = _mm_mul_ps(r22,ewtabscale);
1761             ewitab           = _mm_cvttps_epi32(ewrt);
1762             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1763             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1764                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1765                                          &ewtabF,&ewtabFn);
1766             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1767             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1768
1769             fscal            = felec;
1770
1771             /* Calculate temporary vectorial force */
1772             tx               = _mm_mul_ps(fscal,dx22);
1773             ty               = _mm_mul_ps(fscal,dy22);
1774             tz               = _mm_mul_ps(fscal,dz22);
1775
1776             /* Update vectorial force */
1777             fix2             = _mm_add_ps(fix2,tx);
1778             fiy2             = _mm_add_ps(fiy2,ty);
1779             fiz2             = _mm_add_ps(fiz2,tz);
1780
1781             fjx2             = _mm_add_ps(fjx2,tx);
1782             fjy2             = _mm_add_ps(fjy2,ty);
1783             fjz2             = _mm_add_ps(fjz2,tz);
1784
1785             /**************************
1786              * CALCULATE INTERACTIONS *
1787              **************************/
1788
1789             r23              = _mm_mul_ps(rsq23,rinv23);
1790
1791             /* EWALD ELECTROSTATICS */
1792
1793             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1794             ewrt             = _mm_mul_ps(r23,ewtabscale);
1795             ewitab           = _mm_cvttps_epi32(ewrt);
1796             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1797             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1798                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1799                                          &ewtabF,&ewtabFn);
1800             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1801             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1802
1803             fscal            = felec;
1804
1805             /* Calculate temporary vectorial force */
1806             tx               = _mm_mul_ps(fscal,dx23);
1807             ty               = _mm_mul_ps(fscal,dy23);
1808             tz               = _mm_mul_ps(fscal,dz23);
1809
1810             /* Update vectorial force */
1811             fix2             = _mm_add_ps(fix2,tx);
1812             fiy2             = _mm_add_ps(fiy2,ty);
1813             fiz2             = _mm_add_ps(fiz2,tz);
1814
1815             fjx3             = _mm_add_ps(fjx3,tx);
1816             fjy3             = _mm_add_ps(fjy3,ty);
1817             fjz3             = _mm_add_ps(fjz3,tz);
1818
1819             /**************************
1820              * CALCULATE INTERACTIONS *
1821              **************************/
1822
1823             r31              = _mm_mul_ps(rsq31,rinv31);
1824
1825             /* EWALD ELECTROSTATICS */
1826
1827             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1828             ewrt             = _mm_mul_ps(r31,ewtabscale);
1829             ewitab           = _mm_cvttps_epi32(ewrt);
1830             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1831             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1832                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1833                                          &ewtabF,&ewtabFn);
1834             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1835             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1836
1837             fscal            = felec;
1838
1839             /* Calculate temporary vectorial force */
1840             tx               = _mm_mul_ps(fscal,dx31);
1841             ty               = _mm_mul_ps(fscal,dy31);
1842             tz               = _mm_mul_ps(fscal,dz31);
1843
1844             /* Update vectorial force */
1845             fix3             = _mm_add_ps(fix3,tx);
1846             fiy3             = _mm_add_ps(fiy3,ty);
1847             fiz3             = _mm_add_ps(fiz3,tz);
1848
1849             fjx1             = _mm_add_ps(fjx1,tx);
1850             fjy1             = _mm_add_ps(fjy1,ty);
1851             fjz1             = _mm_add_ps(fjz1,tz);
1852
1853             /**************************
1854              * CALCULATE INTERACTIONS *
1855              **************************/
1856
1857             r32              = _mm_mul_ps(rsq32,rinv32);
1858
1859             /* EWALD ELECTROSTATICS */
1860
1861             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1862             ewrt             = _mm_mul_ps(r32,ewtabscale);
1863             ewitab           = _mm_cvttps_epi32(ewrt);
1864             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1865             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1866                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1867                                          &ewtabF,&ewtabFn);
1868             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1869             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1870
1871             fscal            = felec;
1872
1873             /* Calculate temporary vectorial force */
1874             tx               = _mm_mul_ps(fscal,dx32);
1875             ty               = _mm_mul_ps(fscal,dy32);
1876             tz               = _mm_mul_ps(fscal,dz32);
1877
1878             /* Update vectorial force */
1879             fix3             = _mm_add_ps(fix3,tx);
1880             fiy3             = _mm_add_ps(fiy3,ty);
1881             fiz3             = _mm_add_ps(fiz3,tz);
1882
1883             fjx2             = _mm_add_ps(fjx2,tx);
1884             fjy2             = _mm_add_ps(fjy2,ty);
1885             fjz2             = _mm_add_ps(fjz2,tz);
1886
1887             /**************************
1888              * CALCULATE INTERACTIONS *
1889              **************************/
1890
1891             r33              = _mm_mul_ps(rsq33,rinv33);
1892
1893             /* EWALD ELECTROSTATICS */
1894
1895             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1896             ewrt             = _mm_mul_ps(r33,ewtabscale);
1897             ewitab           = _mm_cvttps_epi32(ewrt);
1898             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1899             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1900                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1901                                          &ewtabF,&ewtabFn);
1902             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1903             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1904
1905             fscal            = felec;
1906
1907             /* Calculate temporary vectorial force */
1908             tx               = _mm_mul_ps(fscal,dx33);
1909             ty               = _mm_mul_ps(fscal,dy33);
1910             tz               = _mm_mul_ps(fscal,dz33);
1911
1912             /* Update vectorial force */
1913             fix3             = _mm_add_ps(fix3,tx);
1914             fiy3             = _mm_add_ps(fiy3,ty);
1915             fiz3             = _mm_add_ps(fiz3,tz);
1916
1917             fjx3             = _mm_add_ps(fjx3,tx);
1918             fjy3             = _mm_add_ps(fjy3,ty);
1919             fjz3             = _mm_add_ps(fjz3,tz);
1920
1921             fjptrA             = f+j_coord_offsetA;
1922             fjptrB             = f+j_coord_offsetB;
1923             fjptrC             = f+j_coord_offsetC;
1924             fjptrD             = f+j_coord_offsetD;
1925
1926             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1927                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1928                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1929
1930             /* Inner loop uses 354 flops */
1931         }
1932
1933         if(jidx<j_index_end)
1934         {
1935
1936             /* Get j neighbor index, and coordinate index */
1937             jnrlistA         = jjnr[jidx];
1938             jnrlistB         = jjnr[jidx+1];
1939             jnrlistC         = jjnr[jidx+2];
1940             jnrlistD         = jjnr[jidx+3];
1941             /* Sign of each element will be negative for non-real atoms.
1942              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1943              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1944              */
1945             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1946             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1947             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1948             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1949             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1950             j_coord_offsetA  = DIM*jnrA;
1951             j_coord_offsetB  = DIM*jnrB;
1952             j_coord_offsetC  = DIM*jnrC;
1953             j_coord_offsetD  = DIM*jnrD;
1954
1955             /* load j atom coordinates */
1956             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1957                                               x+j_coord_offsetC,x+j_coord_offsetD,
1958                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1959                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1960
1961             /* Calculate displacement vector */
1962             dx00             = _mm_sub_ps(ix0,jx0);
1963             dy00             = _mm_sub_ps(iy0,jy0);
1964             dz00             = _mm_sub_ps(iz0,jz0);
1965             dx11             = _mm_sub_ps(ix1,jx1);
1966             dy11             = _mm_sub_ps(iy1,jy1);
1967             dz11             = _mm_sub_ps(iz1,jz1);
1968             dx12             = _mm_sub_ps(ix1,jx2);
1969             dy12             = _mm_sub_ps(iy1,jy2);
1970             dz12             = _mm_sub_ps(iz1,jz2);
1971             dx13             = _mm_sub_ps(ix1,jx3);
1972             dy13             = _mm_sub_ps(iy1,jy3);
1973             dz13             = _mm_sub_ps(iz1,jz3);
1974             dx21             = _mm_sub_ps(ix2,jx1);
1975             dy21             = _mm_sub_ps(iy2,jy1);
1976             dz21             = _mm_sub_ps(iz2,jz1);
1977             dx22             = _mm_sub_ps(ix2,jx2);
1978             dy22             = _mm_sub_ps(iy2,jy2);
1979             dz22             = _mm_sub_ps(iz2,jz2);
1980             dx23             = _mm_sub_ps(ix2,jx3);
1981             dy23             = _mm_sub_ps(iy2,jy3);
1982             dz23             = _mm_sub_ps(iz2,jz3);
1983             dx31             = _mm_sub_ps(ix3,jx1);
1984             dy31             = _mm_sub_ps(iy3,jy1);
1985             dz31             = _mm_sub_ps(iz3,jz1);
1986             dx32             = _mm_sub_ps(ix3,jx2);
1987             dy32             = _mm_sub_ps(iy3,jy2);
1988             dz32             = _mm_sub_ps(iz3,jz2);
1989             dx33             = _mm_sub_ps(ix3,jx3);
1990             dy33             = _mm_sub_ps(iy3,jy3);
1991             dz33             = _mm_sub_ps(iz3,jz3);
1992
1993             /* Calculate squared distance and things based on it */
1994             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1995             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1996             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1997             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1998             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1999             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2000             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2001             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2002             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2003             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2004
2005             rinv11           = gmx_mm_invsqrt_ps(rsq11);
2006             rinv12           = gmx_mm_invsqrt_ps(rsq12);
2007             rinv13           = gmx_mm_invsqrt_ps(rsq13);
2008             rinv21           = gmx_mm_invsqrt_ps(rsq21);
2009             rinv22           = gmx_mm_invsqrt_ps(rsq22);
2010             rinv23           = gmx_mm_invsqrt_ps(rsq23);
2011             rinv31           = gmx_mm_invsqrt_ps(rsq31);
2012             rinv32           = gmx_mm_invsqrt_ps(rsq32);
2013             rinv33           = gmx_mm_invsqrt_ps(rsq33);
2014
2015             rinvsq00         = gmx_mm_inv_ps(rsq00);
2016             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
2017             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
2018             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
2019             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
2020             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
2021             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
2022             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
2023             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
2024             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
2025
2026             fjx0             = _mm_setzero_ps();
2027             fjy0             = _mm_setzero_ps();
2028             fjz0             = _mm_setzero_ps();
2029             fjx1             = _mm_setzero_ps();
2030             fjy1             = _mm_setzero_ps();
2031             fjz1             = _mm_setzero_ps();
2032             fjx2             = _mm_setzero_ps();
2033             fjy2             = _mm_setzero_ps();
2034             fjz2             = _mm_setzero_ps();
2035             fjx3             = _mm_setzero_ps();
2036             fjy3             = _mm_setzero_ps();
2037             fjz3             = _mm_setzero_ps();
2038
2039             /**************************
2040              * CALCULATE INTERACTIONS *
2041              **************************/
2042
2043             /* LENNARD-JONES DISPERSION/REPULSION */
2044
2045             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2046             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2047
2048             fscal            = fvdw;
2049
2050             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2051
2052             /* Calculate temporary vectorial force */
2053             tx               = _mm_mul_ps(fscal,dx00);
2054             ty               = _mm_mul_ps(fscal,dy00);
2055             tz               = _mm_mul_ps(fscal,dz00);
2056
2057             /* Update vectorial force */
2058             fix0             = _mm_add_ps(fix0,tx);
2059             fiy0             = _mm_add_ps(fiy0,ty);
2060             fiz0             = _mm_add_ps(fiz0,tz);
2061
2062             fjx0             = _mm_add_ps(fjx0,tx);
2063             fjy0             = _mm_add_ps(fjy0,ty);
2064             fjz0             = _mm_add_ps(fjz0,tz);
2065
2066             /**************************
2067              * CALCULATE INTERACTIONS *
2068              **************************/
2069
2070             r11              = _mm_mul_ps(rsq11,rinv11);
2071             r11              = _mm_andnot_ps(dummy_mask,r11);
2072
2073             /* EWALD ELECTROSTATICS */
2074
2075             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2076             ewrt             = _mm_mul_ps(r11,ewtabscale);
2077             ewitab           = _mm_cvttps_epi32(ewrt);
2078             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2079             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2080                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2081                                          &ewtabF,&ewtabFn);
2082             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2083             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2084
2085             fscal            = felec;
2086
2087             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2088
2089             /* Calculate temporary vectorial force */
2090             tx               = _mm_mul_ps(fscal,dx11);
2091             ty               = _mm_mul_ps(fscal,dy11);
2092             tz               = _mm_mul_ps(fscal,dz11);
2093
2094             /* Update vectorial force */
2095             fix1             = _mm_add_ps(fix1,tx);
2096             fiy1             = _mm_add_ps(fiy1,ty);
2097             fiz1             = _mm_add_ps(fiz1,tz);
2098
2099             fjx1             = _mm_add_ps(fjx1,tx);
2100             fjy1             = _mm_add_ps(fjy1,ty);
2101             fjz1             = _mm_add_ps(fjz1,tz);
2102
2103             /**************************
2104              * CALCULATE INTERACTIONS *
2105              **************************/
2106
2107             r12              = _mm_mul_ps(rsq12,rinv12);
2108             r12              = _mm_andnot_ps(dummy_mask,r12);
2109
2110             /* EWALD ELECTROSTATICS */
2111
2112             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2113             ewrt             = _mm_mul_ps(r12,ewtabscale);
2114             ewitab           = _mm_cvttps_epi32(ewrt);
2115             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2116             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2117                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2118                                          &ewtabF,&ewtabFn);
2119             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2120             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2121
2122             fscal            = felec;
2123
2124             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2125
2126             /* Calculate temporary vectorial force */
2127             tx               = _mm_mul_ps(fscal,dx12);
2128             ty               = _mm_mul_ps(fscal,dy12);
2129             tz               = _mm_mul_ps(fscal,dz12);
2130
2131             /* Update vectorial force */
2132             fix1             = _mm_add_ps(fix1,tx);
2133             fiy1             = _mm_add_ps(fiy1,ty);
2134             fiz1             = _mm_add_ps(fiz1,tz);
2135
2136             fjx2             = _mm_add_ps(fjx2,tx);
2137             fjy2             = _mm_add_ps(fjy2,ty);
2138             fjz2             = _mm_add_ps(fjz2,tz);
2139
2140             /**************************
2141              * CALCULATE INTERACTIONS *
2142              **************************/
2143
2144             r13              = _mm_mul_ps(rsq13,rinv13);
2145             r13              = _mm_andnot_ps(dummy_mask,r13);
2146
2147             /* EWALD ELECTROSTATICS */
2148
2149             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2150             ewrt             = _mm_mul_ps(r13,ewtabscale);
2151             ewitab           = _mm_cvttps_epi32(ewrt);
2152             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2153             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2154                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2155                                          &ewtabF,&ewtabFn);
2156             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2157             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2158
2159             fscal            = felec;
2160
2161             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2162
2163             /* Calculate temporary vectorial force */
2164             tx               = _mm_mul_ps(fscal,dx13);
2165             ty               = _mm_mul_ps(fscal,dy13);
2166             tz               = _mm_mul_ps(fscal,dz13);
2167
2168             /* Update vectorial force */
2169             fix1             = _mm_add_ps(fix1,tx);
2170             fiy1             = _mm_add_ps(fiy1,ty);
2171             fiz1             = _mm_add_ps(fiz1,tz);
2172
2173             fjx3             = _mm_add_ps(fjx3,tx);
2174             fjy3             = _mm_add_ps(fjy3,ty);
2175             fjz3             = _mm_add_ps(fjz3,tz);
2176
2177             /**************************
2178              * CALCULATE INTERACTIONS *
2179              **************************/
2180
2181             r21              = _mm_mul_ps(rsq21,rinv21);
2182             r21              = _mm_andnot_ps(dummy_mask,r21);
2183
2184             /* EWALD ELECTROSTATICS */
2185
2186             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2187             ewrt             = _mm_mul_ps(r21,ewtabscale);
2188             ewitab           = _mm_cvttps_epi32(ewrt);
2189             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2190             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2191                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2192                                          &ewtabF,&ewtabFn);
2193             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2194             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2195
2196             fscal            = felec;
2197
2198             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2199
2200             /* Calculate temporary vectorial force */
2201             tx               = _mm_mul_ps(fscal,dx21);
2202             ty               = _mm_mul_ps(fscal,dy21);
2203             tz               = _mm_mul_ps(fscal,dz21);
2204
2205             /* Update vectorial force */
2206             fix2             = _mm_add_ps(fix2,tx);
2207             fiy2             = _mm_add_ps(fiy2,ty);
2208             fiz2             = _mm_add_ps(fiz2,tz);
2209
2210             fjx1             = _mm_add_ps(fjx1,tx);
2211             fjy1             = _mm_add_ps(fjy1,ty);
2212             fjz1             = _mm_add_ps(fjz1,tz);
2213
2214             /**************************
2215              * CALCULATE INTERACTIONS *
2216              **************************/
2217
2218             r22              = _mm_mul_ps(rsq22,rinv22);
2219             r22              = _mm_andnot_ps(dummy_mask,r22);
2220
2221             /* EWALD ELECTROSTATICS */
2222
2223             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2224             ewrt             = _mm_mul_ps(r22,ewtabscale);
2225             ewitab           = _mm_cvttps_epi32(ewrt);
2226             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2227             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2228                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2229                                          &ewtabF,&ewtabFn);
2230             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2231             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2232
2233             fscal            = felec;
2234
2235             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2236
2237             /* Calculate temporary vectorial force */
2238             tx               = _mm_mul_ps(fscal,dx22);
2239             ty               = _mm_mul_ps(fscal,dy22);
2240             tz               = _mm_mul_ps(fscal,dz22);
2241
2242             /* Update vectorial force */
2243             fix2             = _mm_add_ps(fix2,tx);
2244             fiy2             = _mm_add_ps(fiy2,ty);
2245             fiz2             = _mm_add_ps(fiz2,tz);
2246
2247             fjx2             = _mm_add_ps(fjx2,tx);
2248             fjy2             = _mm_add_ps(fjy2,ty);
2249             fjz2             = _mm_add_ps(fjz2,tz);
2250
2251             /**************************
2252              * CALCULATE INTERACTIONS *
2253              **************************/
2254
2255             r23              = _mm_mul_ps(rsq23,rinv23);
2256             r23              = _mm_andnot_ps(dummy_mask,r23);
2257
2258             /* EWALD ELECTROSTATICS */
2259
2260             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2261             ewrt             = _mm_mul_ps(r23,ewtabscale);
2262             ewitab           = _mm_cvttps_epi32(ewrt);
2263             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2264             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2265                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2266                                          &ewtabF,&ewtabFn);
2267             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2268             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2269
2270             fscal            = felec;
2271
2272             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2273
2274             /* Calculate temporary vectorial force */
2275             tx               = _mm_mul_ps(fscal,dx23);
2276             ty               = _mm_mul_ps(fscal,dy23);
2277             tz               = _mm_mul_ps(fscal,dz23);
2278
2279             /* Update vectorial force */
2280             fix2             = _mm_add_ps(fix2,tx);
2281             fiy2             = _mm_add_ps(fiy2,ty);
2282             fiz2             = _mm_add_ps(fiz2,tz);
2283
2284             fjx3             = _mm_add_ps(fjx3,tx);
2285             fjy3             = _mm_add_ps(fjy3,ty);
2286             fjz3             = _mm_add_ps(fjz3,tz);
2287
2288             /**************************
2289              * CALCULATE INTERACTIONS *
2290              **************************/
2291
2292             r31              = _mm_mul_ps(rsq31,rinv31);
2293             r31              = _mm_andnot_ps(dummy_mask,r31);
2294
2295             /* EWALD ELECTROSTATICS */
2296
2297             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2298             ewrt             = _mm_mul_ps(r31,ewtabscale);
2299             ewitab           = _mm_cvttps_epi32(ewrt);
2300             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2301             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2302                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2303                                          &ewtabF,&ewtabFn);
2304             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2305             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2306
2307             fscal            = felec;
2308
2309             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2310
2311             /* Calculate temporary vectorial force */
2312             tx               = _mm_mul_ps(fscal,dx31);
2313             ty               = _mm_mul_ps(fscal,dy31);
2314             tz               = _mm_mul_ps(fscal,dz31);
2315
2316             /* Update vectorial force */
2317             fix3             = _mm_add_ps(fix3,tx);
2318             fiy3             = _mm_add_ps(fiy3,ty);
2319             fiz3             = _mm_add_ps(fiz3,tz);
2320
2321             fjx1             = _mm_add_ps(fjx1,tx);
2322             fjy1             = _mm_add_ps(fjy1,ty);
2323             fjz1             = _mm_add_ps(fjz1,tz);
2324
2325             /**************************
2326              * CALCULATE INTERACTIONS *
2327              **************************/
2328
2329             r32              = _mm_mul_ps(rsq32,rinv32);
2330             r32              = _mm_andnot_ps(dummy_mask,r32);
2331
2332             /* EWALD ELECTROSTATICS */
2333
2334             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2335             ewrt             = _mm_mul_ps(r32,ewtabscale);
2336             ewitab           = _mm_cvttps_epi32(ewrt);
2337             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2338             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2339                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2340                                          &ewtabF,&ewtabFn);
2341             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2342             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2343
2344             fscal            = felec;
2345
2346             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2347
2348             /* Calculate temporary vectorial force */
2349             tx               = _mm_mul_ps(fscal,dx32);
2350             ty               = _mm_mul_ps(fscal,dy32);
2351             tz               = _mm_mul_ps(fscal,dz32);
2352
2353             /* Update vectorial force */
2354             fix3             = _mm_add_ps(fix3,tx);
2355             fiy3             = _mm_add_ps(fiy3,ty);
2356             fiz3             = _mm_add_ps(fiz3,tz);
2357
2358             fjx2             = _mm_add_ps(fjx2,tx);
2359             fjy2             = _mm_add_ps(fjy2,ty);
2360             fjz2             = _mm_add_ps(fjz2,tz);
2361
2362             /**************************
2363              * CALCULATE INTERACTIONS *
2364              **************************/
2365
2366             r33              = _mm_mul_ps(rsq33,rinv33);
2367             r33              = _mm_andnot_ps(dummy_mask,r33);
2368
2369             /* EWALD ELECTROSTATICS */
2370
2371             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2372             ewrt             = _mm_mul_ps(r33,ewtabscale);
2373             ewitab           = _mm_cvttps_epi32(ewrt);
2374             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2375             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2376                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2377                                          &ewtabF,&ewtabFn);
2378             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2379             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2380
2381             fscal            = felec;
2382
2383             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2384
2385             /* Calculate temporary vectorial force */
2386             tx               = _mm_mul_ps(fscal,dx33);
2387             ty               = _mm_mul_ps(fscal,dy33);
2388             tz               = _mm_mul_ps(fscal,dz33);
2389
2390             /* Update vectorial force */
2391             fix3             = _mm_add_ps(fix3,tx);
2392             fiy3             = _mm_add_ps(fiy3,ty);
2393             fiz3             = _mm_add_ps(fiz3,tz);
2394
2395             fjx3             = _mm_add_ps(fjx3,tx);
2396             fjy3             = _mm_add_ps(fjy3,ty);
2397             fjz3             = _mm_add_ps(fjz3,tz);
2398
2399             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2400             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2401             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2402             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2403
2404             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2405                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2406                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2407
2408             /* Inner loop uses 363 flops */
2409         }
2410
2411         /* End of innermost loop */
2412
2413         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2414                                               f+i_coord_offset,fshift+i_shift_offset);
2415
2416         /* Increment number of inner iterations */
2417         inneriter                  += j_index_end - j_index_start;
2418
2419         /* Outer loop uses 24 flops */
2420     }
2421
2422     /* Increment number of outer iterations */
2423     outeriter        += nri;
2424
2425     /* Update outer/inner flops */
2426
2427     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*363);
2428 }