src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_VdwNone_GeomW4W4_sse2_single.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_sse2_single
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwNone_GeomW4W4_VF_sse2_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset1;
  83     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  89     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  91     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  93     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  94     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  95     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  96     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  97     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  98     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  99     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 100     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 101     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 102     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 103     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     __m128i          ewitab;
 106     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 107     real             *ewtab;
 108     __m128           dummy_mask,cutoff_mask;
 109     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 110     __m128           one     = _mm_set1_ps(1.0);
 111     __m128           two     = _mm_set1_ps(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm_set1_ps(fr->ic->epsfac);
 124     charge           = mdatoms->chargeA;
 125
 126     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 127     ewtab            = fr->ic->tabq_coul_FDV0;
 128     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 129     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 134     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 135     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 136
 137     jq1              = _mm_set1_ps(charge[inr+1]);
 138     jq2              = _mm_set1_ps(charge[inr+2]);
 139     jq3              = _mm_set1_ps(charge[inr+3]);
 140     qq11             = _mm_mul_ps(iq1,jq1);
 141     qq12             = _mm_mul_ps(iq1,jq2);
 142     qq13             = _mm_mul_ps(iq1,jq3);
 143     qq21             = _mm_mul_ps(iq2,jq1);
 144     qq22             = _mm_mul_ps(iq2,jq2);
 145     qq23             = _mm_mul_ps(iq2,jq3);
 146     qq31             = _mm_mul_ps(iq3,jq1);
 147     qq32             = _mm_mul_ps(iq3,jq2);
 148     qq33             = _mm_mul_ps(iq3,jq3);
 149
 150     /* Avoid stupid compiler warnings */
 151     jnrA = jnrB = jnrC = jnrD = 0;
 152     j_coord_offsetA = 0;
 153     j_coord_offsetB = 0;
 154     j_coord_offsetC = 0;
 155     j_coord_offsetD = 0;
 156
 157     outeriter        = 0;
 158     inneriter        = 0;
 159
 160     for(iidx=0;iidx<4*DIM;iidx++)
 161     {
 162         scratch[iidx] = 0.0;
 163     }
 164
 165     /* Start outer loop over neighborlists */
 166     for(iidx=0; iidx<nri; iidx++)
 167     {
 168         /* Load shift vector for this list */
 169         i_shift_offset   = DIM*shiftidx[iidx];
 170
 171         /* Load limits for loop over neighbors */
 172         j_index_start    = jindex[iidx];
 173         j_index_end      = jindex[iidx+1];
 174
 175         /* Get outer coordinate index */
 176         inr              = iinr[iidx];
 177         i_coord_offset   = DIM*inr;
 178
 179         /* Load i particle coords and add shift vector */
 180         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 181                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 182
 183         fix1             = _mm_setzero_ps();
 184         fiy1             = _mm_setzero_ps();
 185         fiz1             = _mm_setzero_ps();
 186         fix2             = _mm_setzero_ps();
 187         fiy2             = _mm_setzero_ps();
 188         fiz2             = _mm_setzero_ps();
 189         fix3             = _mm_setzero_ps();
 190         fiy3             = _mm_setzero_ps();
 191         fiz3             = _mm_setzero_ps();
 192
 193         /* Reset potential sums */
 194         velecsum         = _mm_setzero_ps();
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 198         {
 199
 200             /* Get j neighbor index, and coordinate index */
 201             jnrA             = jjnr[jidx];
 202             jnrB             = jjnr[jidx+1];
 203             jnrC             = jjnr[jidx+2];
 204             jnrD             = jjnr[jidx+3];
 205             j_coord_offsetA  = DIM*jnrA;
 206             j_coord_offsetB  = DIM*jnrB;
 207             j_coord_offsetC  = DIM*jnrC;
 208             j_coord_offsetD  = DIM*jnrD;
 209
 210             /* load j atom coordinates */
 211             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 212                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 213                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 214
 215             /* Calculate displacement vector */
 216             dx11             = _mm_sub_ps(ix1,jx1);
 217             dy11             = _mm_sub_ps(iy1,jy1);
 218             dz11             = _mm_sub_ps(iz1,jz1);
 219             dx12             = _mm_sub_ps(ix1,jx2);
 220             dy12             = _mm_sub_ps(iy1,jy2);
 221             dz12             = _mm_sub_ps(iz1,jz2);
 222             dx13             = _mm_sub_ps(ix1,jx3);
 223             dy13             = _mm_sub_ps(iy1,jy3);
 224             dz13             = _mm_sub_ps(iz1,jz3);
 225             dx21             = _mm_sub_ps(ix2,jx1);
 226             dy21             = _mm_sub_ps(iy2,jy1);
 227             dz21             = _mm_sub_ps(iz2,jz1);
 228             dx22             = _mm_sub_ps(ix2,jx2);
 229             dy22             = _mm_sub_ps(iy2,jy2);
 230             dz22             = _mm_sub_ps(iz2,jz2);
 231             dx23             = _mm_sub_ps(ix2,jx3);
 232             dy23             = _mm_sub_ps(iy2,jy3);
 233             dz23             = _mm_sub_ps(iz2,jz3);
 234             dx31             = _mm_sub_ps(ix3,jx1);
 235             dy31             = _mm_sub_ps(iy3,jy1);
 236             dz31             = _mm_sub_ps(iz3,jz1);
 237             dx32             = _mm_sub_ps(ix3,jx2);
 238             dy32             = _mm_sub_ps(iy3,jy2);
 239             dz32             = _mm_sub_ps(iz3,jz2);
 240             dx33             = _mm_sub_ps(ix3,jx3);
 241             dy33             = _mm_sub_ps(iy3,jy3);
 242             dz33             = _mm_sub_ps(iz3,jz3);
 243
 244             /* Calculate squared distance and things based on it */
 245             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 246             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 247             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 248             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 249             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 250             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 251             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 252             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 253             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 254
 255             rinv11           = sse2_invsqrt_f(rsq11);
 256             rinv12           = sse2_invsqrt_f(rsq12);
 257             rinv13           = sse2_invsqrt_f(rsq13);
 258             rinv21           = sse2_invsqrt_f(rsq21);
 259             rinv22           = sse2_invsqrt_f(rsq22);
 260             rinv23           = sse2_invsqrt_f(rsq23);
 261             rinv31           = sse2_invsqrt_f(rsq31);
 262             rinv32           = sse2_invsqrt_f(rsq32);
 263             rinv33           = sse2_invsqrt_f(rsq33);
 264
 265             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 266             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 267             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 268             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 269             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 270             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 271             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 272             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 273             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 274
 275             fjx1             = _mm_setzero_ps();
 276             fjy1             = _mm_setzero_ps();
 277             fjz1             = _mm_setzero_ps();
 278             fjx2             = _mm_setzero_ps();
 279             fjy2             = _mm_setzero_ps();
 280             fjz2             = _mm_setzero_ps();
 281             fjx3             = _mm_setzero_ps();
 282             fjy3             = _mm_setzero_ps();
 283             fjz3             = _mm_setzero_ps();
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             r11              = _mm_mul_ps(rsq11,rinv11);
 290
 291             /* EWALD ELECTROSTATICS */
 292
 293             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 294             ewrt             = _mm_mul_ps(r11,ewtabscale);
 295             ewitab           = _mm_cvttps_epi32(ewrt);
 296             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 297             ewitab           = _mm_slli_epi32(ewitab,2);
 298             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 299             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 300             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 301             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 302             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 303             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 304             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 305             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 306             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 307
 308             /* Update potential sum for this i atom from the interaction with this j atom. */
 309             velecsum         = _mm_add_ps(velecsum,velec);
 310
 311             fscal            = felec;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm_mul_ps(fscal,dx11);
 315             ty               = _mm_mul_ps(fscal,dy11);
 316             tz               = _mm_mul_ps(fscal,dz11);
 317
 318             /* Update vectorial force */
 319             fix1             = _mm_add_ps(fix1,tx);
 320             fiy1             = _mm_add_ps(fiy1,ty);
 321             fiz1             = _mm_add_ps(fiz1,tz);
 322
 323             fjx1             = _mm_add_ps(fjx1,tx);
 324             fjy1             = _mm_add_ps(fjy1,ty);
 325             fjz1             = _mm_add_ps(fjz1,tz);
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             r12              = _mm_mul_ps(rsq12,rinv12);
 332
 333             /* EWALD ELECTROSTATICS */
 334
 335             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 336             ewrt             = _mm_mul_ps(r12,ewtabscale);
 337             ewitab           = _mm_cvttps_epi32(ewrt);
 338             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 339             ewitab           = _mm_slli_epi32(ewitab,2);
 340             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 341             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 342             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 343             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 344             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 345             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 346             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 347             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 348             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 349
 350             /* Update potential sum for this i atom from the interaction with this j atom. */
 351             velecsum         = _mm_add_ps(velecsum,velec);
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = _mm_mul_ps(fscal,dx12);
 357             ty               = _mm_mul_ps(fscal,dy12);
 358             tz               = _mm_mul_ps(fscal,dz12);
 359
 360             /* Update vectorial force */
 361             fix1             = _mm_add_ps(fix1,tx);
 362             fiy1             = _mm_add_ps(fiy1,ty);
 363             fiz1             = _mm_add_ps(fiz1,tz);
 364
 365             fjx2             = _mm_add_ps(fjx2,tx);
 366             fjy2             = _mm_add_ps(fjy2,ty);
 367             fjz2             = _mm_add_ps(fjz2,tz);
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             r13              = _mm_mul_ps(rsq13,rinv13);
 374
 375             /* EWALD ELECTROSTATICS */
 376
 377             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 378             ewrt             = _mm_mul_ps(r13,ewtabscale);
 379             ewitab           = _mm_cvttps_epi32(ewrt);
 380             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 381             ewitab           = _mm_slli_epi32(ewitab,2);
 382             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 383             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 384             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 385             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 386             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 387             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 388             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 389             velec            = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
 390             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
 391
 392             /* Update potential sum for this i atom from the interaction with this j atom. */
 393             velecsum         = _mm_add_ps(velecsum,velec);
 394
 395             fscal            = felec;
 396
 397             /* Calculate temporary vectorial force */
 398             tx               = _mm_mul_ps(fscal,dx13);
 399             ty               = _mm_mul_ps(fscal,dy13);
 400             tz               = _mm_mul_ps(fscal,dz13);
 401
 402             /* Update vectorial force */
 403             fix1             = _mm_add_ps(fix1,tx);
 404             fiy1             = _mm_add_ps(fiy1,ty);
 405             fiz1             = _mm_add_ps(fiz1,tz);
 406
 407             fjx3             = _mm_add_ps(fjx3,tx);
 408             fjy3             = _mm_add_ps(fjy3,ty);
 409             fjz3             = _mm_add_ps(fjz3,tz);
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             r21              = _mm_mul_ps(rsq21,rinv21);
 416
 417             /* EWALD ELECTROSTATICS */
 418
 419             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 420             ewrt             = _mm_mul_ps(r21,ewtabscale);
 421             ewitab           = _mm_cvttps_epi32(ewrt);
 422             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 423             ewitab           = _mm_slli_epi32(ewitab,2);
 424             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 425             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 426             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 427             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 428             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 429             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 430             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 431             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
 432             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velecsum         = _mm_add_ps(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = _mm_mul_ps(fscal,dx21);
 441             ty               = _mm_mul_ps(fscal,dy21);
 442             tz               = _mm_mul_ps(fscal,dz21);
 443
 444             /* Update vectorial force */
 445             fix2             = _mm_add_ps(fix2,tx);
 446             fiy2             = _mm_add_ps(fiy2,ty);
 447             fiz2             = _mm_add_ps(fiz2,tz);
 448
 449             fjx1             = _mm_add_ps(fjx1,tx);
 450             fjy1             = _mm_add_ps(fjy1,ty);
 451             fjz1             = _mm_add_ps(fjz1,tz);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             r22              = _mm_mul_ps(rsq22,rinv22);
 458
 459             /* EWALD ELECTROSTATICS */
 460
 461             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 462             ewrt             = _mm_mul_ps(r22,ewtabscale);
 463             ewitab           = _mm_cvttps_epi32(ewrt);
 464             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 465             ewitab           = _mm_slli_epi32(ewitab,2);
 466             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 467             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 468             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 469             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 470             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 471             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 472             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 473             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
 474             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 475
 476             /* Update potential sum for this i atom from the interaction with this j atom. */
 477             velecsum         = _mm_add_ps(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             /* Calculate temporary vectorial force */
 482             tx               = _mm_mul_ps(fscal,dx22);
 483             ty               = _mm_mul_ps(fscal,dy22);
 484             tz               = _mm_mul_ps(fscal,dz22);
 485
 486             /* Update vectorial force */
 487             fix2             = _mm_add_ps(fix2,tx);
 488             fiy2             = _mm_add_ps(fiy2,ty);
 489             fiz2             = _mm_add_ps(fiz2,tz);
 490
 491             fjx2             = _mm_add_ps(fjx2,tx);
 492             fjy2             = _mm_add_ps(fjy2,ty);
 493             fjz2             = _mm_add_ps(fjz2,tz);
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             r23              = _mm_mul_ps(rsq23,rinv23);
 500
 501             /* EWALD ELECTROSTATICS */
 502
 503             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 504             ewrt             = _mm_mul_ps(r23,ewtabscale);
 505             ewitab           = _mm_cvttps_epi32(ewrt);
 506             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 507             ewitab           = _mm_slli_epi32(ewitab,2);
 508             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 509             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 510             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 511             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 512             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 513             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 514             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 515             velec            = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
 516             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
 517
 518             /* Update potential sum for this i atom from the interaction with this j atom. */
 519             velecsum         = _mm_add_ps(velecsum,velec);
 520
 521             fscal            = felec;
 522
 523             /* Calculate temporary vectorial force */
 524             tx               = _mm_mul_ps(fscal,dx23);
 525             ty               = _mm_mul_ps(fscal,dy23);
 526             tz               = _mm_mul_ps(fscal,dz23);
 527
 528             /* Update vectorial force */
 529             fix2             = _mm_add_ps(fix2,tx);
 530             fiy2             = _mm_add_ps(fiy2,ty);
 531             fiz2             = _mm_add_ps(fiz2,tz);
 532
 533             fjx3             = _mm_add_ps(fjx3,tx);
 534             fjy3             = _mm_add_ps(fjy3,ty);
 535             fjz3             = _mm_add_ps(fjz3,tz);
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             r31              = _mm_mul_ps(rsq31,rinv31);
 542
 543             /* EWALD ELECTROSTATICS */
 544
 545             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 546             ewrt             = _mm_mul_ps(r31,ewtabscale);
 547             ewitab           = _mm_cvttps_epi32(ewrt);
 548             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 549             ewitab           = _mm_slli_epi32(ewitab,2);
 550             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 551             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 552             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 553             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 554             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 555             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 556             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 557             velec            = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
 558             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
 559
 560             /* Update potential sum for this i atom from the interaction with this j atom. */
 561             velecsum         = _mm_add_ps(velecsum,velec);
 562
 563             fscal            = felec;
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = _mm_mul_ps(fscal,dx31);
 567             ty               = _mm_mul_ps(fscal,dy31);
 568             tz               = _mm_mul_ps(fscal,dz31);
 569
 570             /* Update vectorial force */
 571             fix3             = _mm_add_ps(fix3,tx);
 572             fiy3             = _mm_add_ps(fiy3,ty);
 573             fiz3             = _mm_add_ps(fiz3,tz);
 574
 575             fjx1             = _mm_add_ps(fjx1,tx);
 576             fjy1             = _mm_add_ps(fjy1,ty);
 577             fjz1             = _mm_add_ps(fjz1,tz);
 578
 579             /**************************
 580              * CALCULATE INTERACTIONS *
 581              **************************/
 582
 583             r32              = _mm_mul_ps(rsq32,rinv32);
 584
 585             /* EWALD ELECTROSTATICS */
 586
 587             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 588             ewrt             = _mm_mul_ps(r32,ewtabscale);
 589             ewitab           = _mm_cvttps_epi32(ewrt);
 590             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 591             ewitab           = _mm_slli_epi32(ewitab,2);
 592             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 593             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 594             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 595             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 596             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 597             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 598             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 599             velec            = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
 600             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
 601
 602             /* Update potential sum for this i atom from the interaction with this j atom. */
 603             velecsum         = _mm_add_ps(velecsum,velec);
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = _mm_mul_ps(fscal,dx32);
 609             ty               = _mm_mul_ps(fscal,dy32);
 610             tz               = _mm_mul_ps(fscal,dz32);
 611
 612             /* Update vectorial force */
 613             fix3             = _mm_add_ps(fix3,tx);
 614             fiy3             = _mm_add_ps(fiy3,ty);
 615             fiz3             = _mm_add_ps(fiz3,tz);
 616
 617             fjx2             = _mm_add_ps(fjx2,tx);
 618             fjy2             = _mm_add_ps(fjy2,ty);
 619             fjz2             = _mm_add_ps(fjz2,tz);
 620
 621             /**************************
 622              * CALCULATE INTERACTIONS *
 623              **************************/
 624
 625             r33              = _mm_mul_ps(rsq33,rinv33);
 626
 627             /* EWALD ELECTROSTATICS */
 628
 629             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 630             ewrt             = _mm_mul_ps(r33,ewtabscale);
 631             ewitab           = _mm_cvttps_epi32(ewrt);
 632             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 633             ewitab           = _mm_slli_epi32(ewitab,2);
 634             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 635             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 636             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 637             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 638             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 639             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 640             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 641             velec            = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
 642             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
 643
 644             /* Update potential sum for this i atom from the interaction with this j atom. */
 645             velecsum         = _mm_add_ps(velecsum,velec);
 646
 647             fscal            = felec;
 648
 649             /* Calculate temporary vectorial force */
 650             tx               = _mm_mul_ps(fscal,dx33);
 651             ty               = _mm_mul_ps(fscal,dy33);
 652             tz               = _mm_mul_ps(fscal,dz33);
 653
 654             /* Update vectorial force */
 655             fix3             = _mm_add_ps(fix3,tx);
 656             fiy3             = _mm_add_ps(fiy3,ty);
 657             fiz3             = _mm_add_ps(fiz3,tz);
 658
 659             fjx3             = _mm_add_ps(fjx3,tx);
 660             fjy3             = _mm_add_ps(fjy3,ty);
 661             fjz3             = _mm_add_ps(fjz3,tz);
 662
 663             fjptrA             = f+j_coord_offsetA;
 664             fjptrB             = f+j_coord_offsetB;
 665             fjptrC             = f+j_coord_offsetC;
 666             fjptrD             = f+j_coord_offsetD;
 667
 668             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 669                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 670
 671             /* Inner loop uses 369 flops */
 672         }
 673
 674         if(jidx<j_index_end)
 675         {
 676
 677             /* Get j neighbor index, and coordinate index */
 678             jnrlistA         = jjnr[jidx];
 679             jnrlistB         = jjnr[jidx+1];
 680             jnrlistC         = jjnr[jidx+2];
 681             jnrlistD         = jjnr[jidx+3];
 682             /* Sign of each element will be negative for non-real atoms.
 683              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 684              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 685              */
 686             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 687             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 688             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 689             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 690             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 691             j_coord_offsetA  = DIM*jnrA;
 692             j_coord_offsetB  = DIM*jnrB;
 693             j_coord_offsetC  = DIM*jnrC;
 694             j_coord_offsetD  = DIM*jnrD;
 695
 696             /* load j atom coordinates */
 697             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 698                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 699                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 700
 701             /* Calculate displacement vector */
 702             dx11             = _mm_sub_ps(ix1,jx1);
 703             dy11             = _mm_sub_ps(iy1,jy1);
 704             dz11             = _mm_sub_ps(iz1,jz1);
 705             dx12             = _mm_sub_ps(ix1,jx2);
 706             dy12             = _mm_sub_ps(iy1,jy2);
 707             dz12             = _mm_sub_ps(iz1,jz2);
 708             dx13             = _mm_sub_ps(ix1,jx3);
 709             dy13             = _mm_sub_ps(iy1,jy3);
 710             dz13             = _mm_sub_ps(iz1,jz3);
 711             dx21             = _mm_sub_ps(ix2,jx1);
 712             dy21             = _mm_sub_ps(iy2,jy1);
 713             dz21             = _mm_sub_ps(iz2,jz1);
 714             dx22             = _mm_sub_ps(ix2,jx2);
 715             dy22             = _mm_sub_ps(iy2,jy2);
 716             dz22             = _mm_sub_ps(iz2,jz2);
 717             dx23             = _mm_sub_ps(ix2,jx3);
 718             dy23             = _mm_sub_ps(iy2,jy3);
 719             dz23             = _mm_sub_ps(iz2,jz3);
 720             dx31             = _mm_sub_ps(ix3,jx1);
 721             dy31             = _mm_sub_ps(iy3,jy1);
 722             dz31             = _mm_sub_ps(iz3,jz1);
 723             dx32             = _mm_sub_ps(ix3,jx2);
 724             dy32             = _mm_sub_ps(iy3,jy2);
 725             dz32             = _mm_sub_ps(iz3,jz2);
 726             dx33             = _mm_sub_ps(ix3,jx3);
 727             dy33             = _mm_sub_ps(iy3,jy3);
 728             dz33             = _mm_sub_ps(iz3,jz3);
 729
 730             /* Calculate squared distance and things based on it */
 731             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 732             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 733             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 734             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 735             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 736             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 737             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 738             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 739             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 740
 741             rinv11           = sse2_invsqrt_f(rsq11);
 742             rinv12           = sse2_invsqrt_f(rsq12);
 743             rinv13           = sse2_invsqrt_f(rsq13);
 744             rinv21           = sse2_invsqrt_f(rsq21);
 745             rinv22           = sse2_invsqrt_f(rsq22);
 746             rinv23           = sse2_invsqrt_f(rsq23);
 747             rinv31           = sse2_invsqrt_f(rsq31);
 748             rinv32           = sse2_invsqrt_f(rsq32);
 749             rinv33           = sse2_invsqrt_f(rsq33);
 750
 751             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 752             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 753             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 754             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 755             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 756             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 757             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 758             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 759             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 760
 761             fjx1             = _mm_setzero_ps();
 762             fjy1             = _mm_setzero_ps();
 763             fjz1             = _mm_setzero_ps();
 764             fjx2             = _mm_setzero_ps();
 765             fjy2             = _mm_setzero_ps();
 766             fjz2             = _mm_setzero_ps();
 767             fjx3             = _mm_setzero_ps();
 768             fjy3             = _mm_setzero_ps();
 769             fjz3             = _mm_setzero_ps();
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             r11              = _mm_mul_ps(rsq11,rinv11);
 776             r11              = _mm_andnot_ps(dummy_mask,r11);
 777
 778             /* EWALD ELECTROSTATICS */
 779
 780             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 781             ewrt             = _mm_mul_ps(r11,ewtabscale);
 782             ewitab           = _mm_cvttps_epi32(ewrt);
 783             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 784             ewitab           = _mm_slli_epi32(ewitab,2);
 785             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 786             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 787             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 788             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 789             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 790             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 791             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 792             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 793             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 794
 795             /* Update potential sum for this i atom from the interaction with this j atom. */
 796             velec            = _mm_andnot_ps(dummy_mask,velec);
 797             velecsum         = _mm_add_ps(velecsum,velec);
 798
 799             fscal            = felec;
 800
 801             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 802
 803             /* Calculate temporary vectorial force */
 804             tx               = _mm_mul_ps(fscal,dx11);
 805             ty               = _mm_mul_ps(fscal,dy11);
 806             tz               = _mm_mul_ps(fscal,dz11);
 807
 808             /* Update vectorial force */
 809             fix1             = _mm_add_ps(fix1,tx);
 810             fiy1             = _mm_add_ps(fiy1,ty);
 811             fiz1             = _mm_add_ps(fiz1,tz);
 812
 813             fjx1             = _mm_add_ps(fjx1,tx);
 814             fjy1             = _mm_add_ps(fjy1,ty);
 815             fjz1             = _mm_add_ps(fjz1,tz);
 816
 817             /**************************
 818              * CALCULATE INTERACTIONS *
 819              **************************/
 820
 821             r12              = _mm_mul_ps(rsq12,rinv12);
 822             r12              = _mm_andnot_ps(dummy_mask,r12);
 823
 824             /* EWALD ELECTROSTATICS */
 825
 826             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 827             ewrt             = _mm_mul_ps(r12,ewtabscale);
 828             ewitab           = _mm_cvttps_epi32(ewrt);
 829             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 830             ewitab           = _mm_slli_epi32(ewitab,2);
 831             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 832             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 833             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 834             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 835             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 836             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 837             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 838             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 839             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 840
 841             /* Update potential sum for this i atom from the interaction with this j atom. */
 842             velec            = _mm_andnot_ps(dummy_mask,velec);
 843             velecsum         = _mm_add_ps(velecsum,velec);
 844
 845             fscal            = felec;
 846
 847             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 848
 849             /* Calculate temporary vectorial force */
 850             tx               = _mm_mul_ps(fscal,dx12);
 851             ty               = _mm_mul_ps(fscal,dy12);
 852             tz               = _mm_mul_ps(fscal,dz12);
 853
 854             /* Update vectorial force */
 855             fix1             = _mm_add_ps(fix1,tx);
 856             fiy1             = _mm_add_ps(fiy1,ty);
 857             fiz1             = _mm_add_ps(fiz1,tz);
 858
 859             fjx2             = _mm_add_ps(fjx2,tx);
 860             fjy2             = _mm_add_ps(fjy2,ty);
 861             fjz2             = _mm_add_ps(fjz2,tz);
 862
 863             /**************************
 864              * CALCULATE INTERACTIONS *
 865              **************************/
 866
 867             r13              = _mm_mul_ps(rsq13,rinv13);
 868             r13              = _mm_andnot_ps(dummy_mask,r13);
 869
 870             /* EWALD ELECTROSTATICS */
 871
 872             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 873             ewrt             = _mm_mul_ps(r13,ewtabscale);
 874             ewitab           = _mm_cvttps_epi32(ewrt);
 875             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 876             ewitab           = _mm_slli_epi32(ewitab,2);
 877             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 878             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 879             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 880             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 881             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 882             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 883             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 884             velec            = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
 885             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
 886
 887             /* Update potential sum for this i atom from the interaction with this j atom. */
 888             velec            = _mm_andnot_ps(dummy_mask,velec);
 889             velecsum         = _mm_add_ps(velecsum,velec);
 890
 891             fscal            = felec;
 892
 893             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 894
 895             /* Calculate temporary vectorial force */
 896             tx               = _mm_mul_ps(fscal,dx13);
 897             ty               = _mm_mul_ps(fscal,dy13);
 898             tz               = _mm_mul_ps(fscal,dz13);
 899
 900             /* Update vectorial force */
 901             fix1             = _mm_add_ps(fix1,tx);
 902             fiy1             = _mm_add_ps(fiy1,ty);
 903             fiz1             = _mm_add_ps(fiz1,tz);
 904
 905             fjx3             = _mm_add_ps(fjx3,tx);
 906             fjy3             = _mm_add_ps(fjy3,ty);
 907             fjz3             = _mm_add_ps(fjz3,tz);
 908
 909             /**************************
 910              * CALCULATE INTERACTIONS *
 911              **************************/
 912
 913             r21              = _mm_mul_ps(rsq21,rinv21);
 914             r21              = _mm_andnot_ps(dummy_mask,r21);
 915
 916             /* EWALD ELECTROSTATICS */
 917
 918             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 919             ewrt             = _mm_mul_ps(r21,ewtabscale);
 920             ewitab           = _mm_cvttps_epi32(ewrt);
 921             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 922             ewitab           = _mm_slli_epi32(ewitab,2);
 923             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 924             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 925             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 926             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 927             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 928             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 929             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 930             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
 931             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 932
 933             /* Update potential sum for this i atom from the interaction with this j atom. */
 934             velec            = _mm_andnot_ps(dummy_mask,velec);
 935             velecsum         = _mm_add_ps(velecsum,velec);
 936
 937             fscal            = felec;
 938
 939             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 940
 941             /* Calculate temporary vectorial force */
 942             tx               = _mm_mul_ps(fscal,dx21);
 943             ty               = _mm_mul_ps(fscal,dy21);
 944             tz               = _mm_mul_ps(fscal,dz21);
 945
 946             /* Update vectorial force */
 947             fix2             = _mm_add_ps(fix2,tx);
 948             fiy2             = _mm_add_ps(fiy2,ty);
 949             fiz2             = _mm_add_ps(fiz2,tz);
 950
 951             fjx1             = _mm_add_ps(fjx1,tx);
 952             fjy1             = _mm_add_ps(fjy1,ty);
 953             fjz1             = _mm_add_ps(fjz1,tz);
 954
 955             /**************************
 956              * CALCULATE INTERACTIONS *
 957              **************************/
 958
 959             r22              = _mm_mul_ps(rsq22,rinv22);
 960             r22              = _mm_andnot_ps(dummy_mask,r22);
 961
 962             /* EWALD ELECTROSTATICS */
 963
 964             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 965             ewrt             = _mm_mul_ps(r22,ewtabscale);
 966             ewitab           = _mm_cvttps_epi32(ewrt);
 967             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 968             ewitab           = _mm_slli_epi32(ewitab,2);
 969             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 970             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 971             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 972             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 973             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 974             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 975             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 976             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
 977             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 978
 979             /* Update potential sum for this i atom from the interaction with this j atom. */
 980             velec            = _mm_andnot_ps(dummy_mask,velec);
 981             velecsum         = _mm_add_ps(velecsum,velec);
 982
 983             fscal            = felec;
 984
 985             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = _mm_mul_ps(fscal,dx22);
 989             ty               = _mm_mul_ps(fscal,dy22);
 990             tz               = _mm_mul_ps(fscal,dz22);
 991
 992             /* Update vectorial force */
 993             fix2             = _mm_add_ps(fix2,tx);
 994             fiy2             = _mm_add_ps(fiy2,ty);
 995             fiz2             = _mm_add_ps(fiz2,tz);
 996
 997             fjx2             = _mm_add_ps(fjx2,tx);
 998             fjy2             = _mm_add_ps(fjy2,ty);
 999             fjz2             = _mm_add_ps(fjz2,tz);
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             r23              = _mm_mul_ps(rsq23,rinv23);
1006             r23              = _mm_andnot_ps(dummy_mask,r23);
1007
1008             /* EWALD ELECTROSTATICS */
1009
1010             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1011             ewrt             = _mm_mul_ps(r23,ewtabscale);
1012             ewitab           = _mm_cvttps_epi32(ewrt);
1013             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1014             ewitab           = _mm_slli_epi32(ewitab,2);
1015             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1016             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1017             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1018             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1019             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1020             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1021             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1022             velec            = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
1023             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1024
1025             /* Update potential sum for this i atom from the interaction with this j atom. */
1026             velec            = _mm_andnot_ps(dummy_mask,velec);
1027             velecsum         = _mm_add_ps(velecsum,velec);
1028
1029             fscal            = felec;
1030
1031             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1032
1033             /* Calculate temporary vectorial force */
1034             tx               = _mm_mul_ps(fscal,dx23);
1035             ty               = _mm_mul_ps(fscal,dy23);
1036             tz               = _mm_mul_ps(fscal,dz23);
1037
1038             /* Update vectorial force */
1039             fix2             = _mm_add_ps(fix2,tx);
1040             fiy2             = _mm_add_ps(fiy2,ty);
1041             fiz2             = _mm_add_ps(fiz2,tz);
1042
1043             fjx3             = _mm_add_ps(fjx3,tx);
1044             fjy3             = _mm_add_ps(fjy3,ty);
1045             fjz3             = _mm_add_ps(fjz3,tz);
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             r31              = _mm_mul_ps(rsq31,rinv31);
1052             r31              = _mm_andnot_ps(dummy_mask,r31);
1053
1054             /* EWALD ELECTROSTATICS */
1055
1056             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1057             ewrt             = _mm_mul_ps(r31,ewtabscale);
1058             ewitab           = _mm_cvttps_epi32(ewrt);
1059             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1060             ewitab           = _mm_slli_epi32(ewitab,2);
1061             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1062             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1063             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1064             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1065             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1066             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1067             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1068             velec            = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
1069             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1070
1071             /* Update potential sum for this i atom from the interaction with this j atom. */
1072             velec            = _mm_andnot_ps(dummy_mask,velec);
1073             velecsum         = _mm_add_ps(velecsum,velec);
1074
1075             fscal            = felec;
1076
1077             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = _mm_mul_ps(fscal,dx31);
1081             ty               = _mm_mul_ps(fscal,dy31);
1082             tz               = _mm_mul_ps(fscal,dz31);
1083
1084             /* Update vectorial force */
1085             fix3             = _mm_add_ps(fix3,tx);
1086             fiy3             = _mm_add_ps(fiy3,ty);
1087             fiz3             = _mm_add_ps(fiz3,tz);
1088
1089             fjx1             = _mm_add_ps(fjx1,tx);
1090             fjy1             = _mm_add_ps(fjy1,ty);
1091             fjz1             = _mm_add_ps(fjz1,tz);
1092
1093             /**************************
1094              * CALCULATE INTERACTIONS *
1095              **************************/
1096
1097             r32              = _mm_mul_ps(rsq32,rinv32);
1098             r32              = _mm_andnot_ps(dummy_mask,r32);
1099
1100             /* EWALD ELECTROSTATICS */
1101
1102             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1103             ewrt             = _mm_mul_ps(r32,ewtabscale);
1104             ewitab           = _mm_cvttps_epi32(ewrt);
1105             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1106             ewitab           = _mm_slli_epi32(ewitab,2);
1107             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1108             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1109             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1110             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1111             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1112             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1113             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1114             velec            = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
1115             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1116
1117             /* Update potential sum for this i atom from the interaction with this j atom. */
1118             velec            = _mm_andnot_ps(dummy_mask,velec);
1119             velecsum         = _mm_add_ps(velecsum,velec);
1120
1121             fscal            = felec;
1122
1123             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1124
1125             /* Calculate temporary vectorial force */
1126             tx               = _mm_mul_ps(fscal,dx32);
1127             ty               = _mm_mul_ps(fscal,dy32);
1128             tz               = _mm_mul_ps(fscal,dz32);
1129
1130             /* Update vectorial force */
1131             fix3             = _mm_add_ps(fix3,tx);
1132             fiy3             = _mm_add_ps(fiy3,ty);
1133             fiz3             = _mm_add_ps(fiz3,tz);
1134
1135             fjx2             = _mm_add_ps(fjx2,tx);
1136             fjy2             = _mm_add_ps(fjy2,ty);
1137             fjz2             = _mm_add_ps(fjz2,tz);
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             r33              = _mm_mul_ps(rsq33,rinv33);
1144             r33              = _mm_andnot_ps(dummy_mask,r33);
1145
1146             /* EWALD ELECTROSTATICS */
1147
1148             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1149             ewrt             = _mm_mul_ps(r33,ewtabscale);
1150             ewitab           = _mm_cvttps_epi32(ewrt);
1151             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1152             ewitab           = _mm_slli_epi32(ewitab,2);
1153             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1154             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1155             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1156             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1157             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1158             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1159             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1160             velec            = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
1161             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1162
1163             /* Update potential sum for this i atom from the interaction with this j atom. */
1164             velec            = _mm_andnot_ps(dummy_mask,velec);
1165             velecsum         = _mm_add_ps(velecsum,velec);
1166
1167             fscal            = felec;
1168
1169             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = _mm_mul_ps(fscal,dx33);
1173             ty               = _mm_mul_ps(fscal,dy33);
1174             tz               = _mm_mul_ps(fscal,dz33);
1175
1176             /* Update vectorial force */
1177             fix3             = _mm_add_ps(fix3,tx);
1178             fiy3             = _mm_add_ps(fiy3,ty);
1179             fiz3             = _mm_add_ps(fiz3,tz);
1180
1181             fjx3             = _mm_add_ps(fjx3,tx);
1182             fjy3             = _mm_add_ps(fjy3,ty);
1183             fjz3             = _mm_add_ps(fjz3,tz);
1184
1185             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1186             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1187             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1188             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1189
1190             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1191                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1192
1193             /* Inner loop uses 378 flops */
1194         }
1195
1196         /* End of innermost loop */
1197
1198         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1199                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1200
1201         ggid                        = gid[iidx];
1202         /* Update potential energies */
1203         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1204
1205         /* Increment number of inner iterations */
1206         inneriter                  += j_index_end - j_index_start;
1207
1208         /* Outer loop uses 19 flops */
1209     }
1210
1211     /* Increment number of outer iterations */
1212     outeriter        += nri;
1213
1214     /* Update outer/inner flops */
1215
1216     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*378);
1217 }
1218 /*
1219  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4W4_F_sse2_single
1220  * Electrostatics interaction: Ewald
1221  * VdW interaction:            None
1222  * Geometry:                   Water4-Water4
1223  * Calculate force/pot:        Force
1224  */
1225 void
1226 nb_kernel_ElecEw_VdwNone_GeomW4W4_F_sse2_single
1227                     (t_nblist                    * gmx_restrict       nlist,
1228                      rvec                        * gmx_restrict          xx,
1229                      rvec                        * gmx_restrict          ff,
1230                      struct t_forcerec           * gmx_restrict          fr,
1231                      t_mdatoms                   * gmx_restrict     mdatoms,
1232                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1233                      t_nrnb                      * gmx_restrict        nrnb)
1234 {
1235     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1236      * just 0 for non-waters.
1237      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1238      * jnr indices corresponding to data put in the four positions in the SIMD register.
1239      */
1240     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1241     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1242     int              jnrA,jnrB,jnrC,jnrD;
1243     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1244     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1245     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1246     real             rcutoff_scalar;
1247     real             *shiftvec,*fshift,*x,*f;
1248     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1249     real             scratch[4*DIM];
1250     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1251     int              vdwioffset1;
1252     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1253     int              vdwioffset2;
1254     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1255     int              vdwioffset3;
1256     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1257     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1258     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1259     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1260     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1261     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1262     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1263     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1264     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1265     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1266     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1267     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1268     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1269     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1270     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1271     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1272     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1273     real             *charge;
1274     __m128i          ewitab;
1275     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1276     real             *ewtab;
1277     __m128           dummy_mask,cutoff_mask;
1278     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1279     __m128           one     = _mm_set1_ps(1.0);
1280     __m128           two     = _mm_set1_ps(2.0);
1281     x                = xx[0];
1282     f                = ff[0];
1283
1284     nri              = nlist->nri;
1285     iinr             = nlist->iinr;
1286     jindex           = nlist->jindex;
1287     jjnr             = nlist->jjnr;
1288     shiftidx         = nlist->shift;
1289     gid              = nlist->gid;
1290     shiftvec         = fr->shift_vec[0];
1291     fshift           = fr->fshift[0];
1292     facel            = _mm_set1_ps(fr->ic->epsfac);
1293     charge           = mdatoms->chargeA;
1294
1295     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1296     ewtab            = fr->ic->tabq_coul_F;
1297     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1298     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1299
1300     /* Setup water-specific parameters */
1301     inr              = nlist->iinr[0];
1302     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1303     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1304     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1305
1306     jq1              = _mm_set1_ps(charge[inr+1]);
1307     jq2              = _mm_set1_ps(charge[inr+2]);
1308     jq3              = _mm_set1_ps(charge[inr+3]);
1309     qq11             = _mm_mul_ps(iq1,jq1);
1310     qq12             = _mm_mul_ps(iq1,jq2);
1311     qq13             = _mm_mul_ps(iq1,jq3);
1312     qq21             = _mm_mul_ps(iq2,jq1);
1313     qq22             = _mm_mul_ps(iq2,jq2);
1314     qq23             = _mm_mul_ps(iq2,jq3);
1315     qq31             = _mm_mul_ps(iq3,jq1);
1316     qq32             = _mm_mul_ps(iq3,jq2);
1317     qq33             = _mm_mul_ps(iq3,jq3);
1318
1319     /* Avoid stupid compiler warnings */
1320     jnrA = jnrB = jnrC = jnrD = 0;
1321     j_coord_offsetA = 0;
1322     j_coord_offsetB = 0;
1323     j_coord_offsetC = 0;
1324     j_coord_offsetD = 0;
1325
1326     outeriter        = 0;
1327     inneriter        = 0;
1328
1329     for(iidx=0;iidx<4*DIM;iidx++)
1330     {
1331         scratch[iidx] = 0.0;
1332     }
1333
1334     /* Start outer loop over neighborlists */
1335     for(iidx=0; iidx<nri; iidx++)
1336     {
1337         /* Load shift vector for this list */
1338         i_shift_offset   = DIM*shiftidx[iidx];
1339
1340         /* Load limits for loop over neighbors */
1341         j_index_start    = jindex[iidx];
1342         j_index_end      = jindex[iidx+1];
1343
1344         /* Get outer coordinate index */
1345         inr              = iinr[iidx];
1346         i_coord_offset   = DIM*inr;
1347
1348         /* Load i particle coords and add shift vector */
1349         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1350                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1351
1352         fix1             = _mm_setzero_ps();
1353         fiy1             = _mm_setzero_ps();
1354         fiz1             = _mm_setzero_ps();
1355         fix2             = _mm_setzero_ps();
1356         fiy2             = _mm_setzero_ps();
1357         fiz2             = _mm_setzero_ps();
1358         fix3             = _mm_setzero_ps();
1359         fiy3             = _mm_setzero_ps();
1360         fiz3             = _mm_setzero_ps();
1361
1362         /* Start inner kernel loop */
1363         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1364         {
1365
1366             /* Get j neighbor index, and coordinate index */
1367             jnrA             = jjnr[jidx];
1368             jnrB             = jjnr[jidx+1];
1369             jnrC             = jjnr[jidx+2];
1370             jnrD             = jjnr[jidx+3];
1371             j_coord_offsetA  = DIM*jnrA;
1372             j_coord_offsetB  = DIM*jnrB;
1373             j_coord_offsetC  = DIM*jnrC;
1374             j_coord_offsetD  = DIM*jnrD;
1375
1376             /* load j atom coordinates */
1377             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1378                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1379                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1380
1381             /* Calculate displacement vector */
1382             dx11             = _mm_sub_ps(ix1,jx1);
1383             dy11             = _mm_sub_ps(iy1,jy1);
1384             dz11             = _mm_sub_ps(iz1,jz1);
1385             dx12             = _mm_sub_ps(ix1,jx2);
1386             dy12             = _mm_sub_ps(iy1,jy2);
1387             dz12             = _mm_sub_ps(iz1,jz2);
1388             dx13             = _mm_sub_ps(ix1,jx3);
1389             dy13             = _mm_sub_ps(iy1,jy3);
1390             dz13             = _mm_sub_ps(iz1,jz3);
1391             dx21             = _mm_sub_ps(ix2,jx1);
1392             dy21             = _mm_sub_ps(iy2,jy1);
1393             dz21             = _mm_sub_ps(iz2,jz1);
1394             dx22             = _mm_sub_ps(ix2,jx2);
1395             dy22             = _mm_sub_ps(iy2,jy2);
1396             dz22             = _mm_sub_ps(iz2,jz2);
1397             dx23             = _mm_sub_ps(ix2,jx3);
1398             dy23             = _mm_sub_ps(iy2,jy3);
1399             dz23             = _mm_sub_ps(iz2,jz3);
1400             dx31             = _mm_sub_ps(ix3,jx1);
1401             dy31             = _mm_sub_ps(iy3,jy1);
1402             dz31             = _mm_sub_ps(iz3,jz1);
1403             dx32             = _mm_sub_ps(ix3,jx2);
1404             dy32             = _mm_sub_ps(iy3,jy2);
1405             dz32             = _mm_sub_ps(iz3,jz2);
1406             dx33             = _mm_sub_ps(ix3,jx3);
1407             dy33             = _mm_sub_ps(iy3,jy3);
1408             dz33             = _mm_sub_ps(iz3,jz3);
1409
1410             /* Calculate squared distance and things based on it */
1411             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1412             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1413             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1414             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1415             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1416             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1417             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1418             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1419             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1420
1421             rinv11           = sse2_invsqrt_f(rsq11);
1422             rinv12           = sse2_invsqrt_f(rsq12);
1423             rinv13           = sse2_invsqrt_f(rsq13);
1424             rinv21           = sse2_invsqrt_f(rsq21);
1425             rinv22           = sse2_invsqrt_f(rsq22);
1426             rinv23           = sse2_invsqrt_f(rsq23);
1427             rinv31           = sse2_invsqrt_f(rsq31);
1428             rinv32           = sse2_invsqrt_f(rsq32);
1429             rinv33           = sse2_invsqrt_f(rsq33);
1430
1431             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1432             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1433             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1434             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1435             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1436             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1437             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1438             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1439             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1440
1441             fjx1             = _mm_setzero_ps();
1442             fjy1             = _mm_setzero_ps();
1443             fjz1             = _mm_setzero_ps();
1444             fjx2             = _mm_setzero_ps();
1445             fjy2             = _mm_setzero_ps();
1446             fjz2             = _mm_setzero_ps();
1447             fjx3             = _mm_setzero_ps();
1448             fjy3             = _mm_setzero_ps();
1449             fjz3             = _mm_setzero_ps();
1450
1451             /**************************
1452              * CALCULATE INTERACTIONS *
1453              **************************/
1454
1455             r11              = _mm_mul_ps(rsq11,rinv11);
1456
1457             /* EWALD ELECTROSTATICS */
1458
1459             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1460             ewrt             = _mm_mul_ps(r11,ewtabscale);
1461             ewitab           = _mm_cvttps_epi32(ewrt);
1462             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1463             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1464                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1465                                          &ewtabF,&ewtabFn);
1466             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1467             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1468
1469             fscal            = felec;
1470
1471             /* Calculate temporary vectorial force */
1472             tx               = _mm_mul_ps(fscal,dx11);
1473             ty               = _mm_mul_ps(fscal,dy11);
1474             tz               = _mm_mul_ps(fscal,dz11);
1475
1476             /* Update vectorial force */
1477             fix1             = _mm_add_ps(fix1,tx);
1478             fiy1             = _mm_add_ps(fiy1,ty);
1479             fiz1             = _mm_add_ps(fiz1,tz);
1480
1481             fjx1             = _mm_add_ps(fjx1,tx);
1482             fjy1             = _mm_add_ps(fjy1,ty);
1483             fjz1             = _mm_add_ps(fjz1,tz);
1484
1485             /**************************
1486              * CALCULATE INTERACTIONS *
1487              **************************/
1488
1489             r12              = _mm_mul_ps(rsq12,rinv12);
1490
1491             /* EWALD ELECTROSTATICS */
1492
1493             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1494             ewrt             = _mm_mul_ps(r12,ewtabscale);
1495             ewitab           = _mm_cvttps_epi32(ewrt);
1496             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1497             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1498                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1499                                          &ewtabF,&ewtabFn);
1500             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1501             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1502
1503             fscal            = felec;
1504
1505             /* Calculate temporary vectorial force */
1506             tx               = _mm_mul_ps(fscal,dx12);
1507             ty               = _mm_mul_ps(fscal,dy12);
1508             tz               = _mm_mul_ps(fscal,dz12);
1509
1510             /* Update vectorial force */
1511             fix1             = _mm_add_ps(fix1,tx);
1512             fiy1             = _mm_add_ps(fiy1,ty);
1513             fiz1             = _mm_add_ps(fiz1,tz);
1514
1515             fjx2             = _mm_add_ps(fjx2,tx);
1516             fjy2             = _mm_add_ps(fjy2,ty);
1517             fjz2             = _mm_add_ps(fjz2,tz);
1518
1519             /**************************
1520              * CALCULATE INTERACTIONS *
1521              **************************/
1522
1523             r13              = _mm_mul_ps(rsq13,rinv13);
1524
1525             /* EWALD ELECTROSTATICS */
1526
1527             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1528             ewrt             = _mm_mul_ps(r13,ewtabscale);
1529             ewitab           = _mm_cvttps_epi32(ewrt);
1530             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1531             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1532                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1533                                          &ewtabF,&ewtabFn);
1534             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1535             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1536
1537             fscal            = felec;
1538
1539             /* Calculate temporary vectorial force */
1540             tx               = _mm_mul_ps(fscal,dx13);
1541             ty               = _mm_mul_ps(fscal,dy13);
1542             tz               = _mm_mul_ps(fscal,dz13);
1543
1544             /* Update vectorial force */
1545             fix1             = _mm_add_ps(fix1,tx);
1546             fiy1             = _mm_add_ps(fiy1,ty);
1547             fiz1             = _mm_add_ps(fiz1,tz);
1548
1549             fjx3             = _mm_add_ps(fjx3,tx);
1550             fjy3             = _mm_add_ps(fjy3,ty);
1551             fjz3             = _mm_add_ps(fjz3,tz);
1552
1553             /**************************
1554              * CALCULATE INTERACTIONS *
1555              **************************/
1556
1557             r21              = _mm_mul_ps(rsq21,rinv21);
1558
1559             /* EWALD ELECTROSTATICS */
1560
1561             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1562             ewrt             = _mm_mul_ps(r21,ewtabscale);
1563             ewitab           = _mm_cvttps_epi32(ewrt);
1564             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1565             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1566                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1567                                          &ewtabF,&ewtabFn);
1568             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1569             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1570
1571             fscal            = felec;
1572
1573             /* Calculate temporary vectorial force */
1574             tx               = _mm_mul_ps(fscal,dx21);
1575             ty               = _mm_mul_ps(fscal,dy21);
1576             tz               = _mm_mul_ps(fscal,dz21);
1577
1578             /* Update vectorial force */
1579             fix2             = _mm_add_ps(fix2,tx);
1580             fiy2             = _mm_add_ps(fiy2,ty);
1581             fiz2             = _mm_add_ps(fiz2,tz);
1582
1583             fjx1             = _mm_add_ps(fjx1,tx);
1584             fjy1             = _mm_add_ps(fjy1,ty);
1585             fjz1             = _mm_add_ps(fjz1,tz);
1586
1587             /**************************
1588              * CALCULATE INTERACTIONS *
1589              **************************/
1590
1591             r22              = _mm_mul_ps(rsq22,rinv22);
1592
1593             /* EWALD ELECTROSTATICS */
1594
1595             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1596             ewrt             = _mm_mul_ps(r22,ewtabscale);
1597             ewitab           = _mm_cvttps_epi32(ewrt);
1598             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1599             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1600                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1601                                          &ewtabF,&ewtabFn);
1602             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1603             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1604
1605             fscal            = felec;
1606
1607             /* Calculate temporary vectorial force */
1608             tx               = _mm_mul_ps(fscal,dx22);
1609             ty               = _mm_mul_ps(fscal,dy22);
1610             tz               = _mm_mul_ps(fscal,dz22);
1611
1612             /* Update vectorial force */
1613             fix2             = _mm_add_ps(fix2,tx);
1614             fiy2             = _mm_add_ps(fiy2,ty);
1615             fiz2             = _mm_add_ps(fiz2,tz);
1616
1617             fjx2             = _mm_add_ps(fjx2,tx);
1618             fjy2             = _mm_add_ps(fjy2,ty);
1619             fjz2             = _mm_add_ps(fjz2,tz);
1620
1621             /**************************
1622              * CALCULATE INTERACTIONS *
1623              **************************/
1624
1625             r23              = _mm_mul_ps(rsq23,rinv23);
1626
1627             /* EWALD ELECTROSTATICS */
1628
1629             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1630             ewrt             = _mm_mul_ps(r23,ewtabscale);
1631             ewitab           = _mm_cvttps_epi32(ewrt);
1632             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1633             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1634                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1635                                          &ewtabF,&ewtabFn);
1636             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1637             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1638
1639             fscal            = felec;
1640
1641             /* Calculate temporary vectorial force */
1642             tx               = _mm_mul_ps(fscal,dx23);
1643             ty               = _mm_mul_ps(fscal,dy23);
1644             tz               = _mm_mul_ps(fscal,dz23);
1645
1646             /* Update vectorial force */
1647             fix2             = _mm_add_ps(fix2,tx);
1648             fiy2             = _mm_add_ps(fiy2,ty);
1649             fiz2             = _mm_add_ps(fiz2,tz);
1650
1651             fjx3             = _mm_add_ps(fjx3,tx);
1652             fjy3             = _mm_add_ps(fjy3,ty);
1653             fjz3             = _mm_add_ps(fjz3,tz);
1654
1655             /**************************
1656              * CALCULATE INTERACTIONS *
1657              **************************/
1658
1659             r31              = _mm_mul_ps(rsq31,rinv31);
1660
1661             /* EWALD ELECTROSTATICS */
1662
1663             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1664             ewrt             = _mm_mul_ps(r31,ewtabscale);
1665             ewitab           = _mm_cvttps_epi32(ewrt);
1666             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1667             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1668                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1669                                          &ewtabF,&ewtabFn);
1670             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1671             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1672
1673             fscal            = felec;
1674
1675             /* Calculate temporary vectorial force */
1676             tx               = _mm_mul_ps(fscal,dx31);
1677             ty               = _mm_mul_ps(fscal,dy31);
1678             tz               = _mm_mul_ps(fscal,dz31);
1679
1680             /* Update vectorial force */
1681             fix3             = _mm_add_ps(fix3,tx);
1682             fiy3             = _mm_add_ps(fiy3,ty);
1683             fiz3             = _mm_add_ps(fiz3,tz);
1684
1685             fjx1             = _mm_add_ps(fjx1,tx);
1686             fjy1             = _mm_add_ps(fjy1,ty);
1687             fjz1             = _mm_add_ps(fjz1,tz);
1688
1689             /**************************
1690              * CALCULATE INTERACTIONS *
1691              **************************/
1692
1693             r32              = _mm_mul_ps(rsq32,rinv32);
1694
1695             /* EWALD ELECTROSTATICS */
1696
1697             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1698             ewrt             = _mm_mul_ps(r32,ewtabscale);
1699             ewitab           = _mm_cvttps_epi32(ewrt);
1700             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1701             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1702                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1703                                          &ewtabF,&ewtabFn);
1704             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1705             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1706
1707             fscal            = felec;
1708
1709             /* Calculate temporary vectorial force */
1710             tx               = _mm_mul_ps(fscal,dx32);
1711             ty               = _mm_mul_ps(fscal,dy32);
1712             tz               = _mm_mul_ps(fscal,dz32);
1713
1714             /* Update vectorial force */
1715             fix3             = _mm_add_ps(fix3,tx);
1716             fiy3             = _mm_add_ps(fiy3,ty);
1717             fiz3             = _mm_add_ps(fiz3,tz);
1718
1719             fjx2             = _mm_add_ps(fjx2,tx);
1720             fjy2             = _mm_add_ps(fjy2,ty);
1721             fjz2             = _mm_add_ps(fjz2,tz);
1722
1723             /**************************
1724              * CALCULATE INTERACTIONS *
1725              **************************/
1726
1727             r33              = _mm_mul_ps(rsq33,rinv33);
1728
1729             /* EWALD ELECTROSTATICS */
1730
1731             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1732             ewrt             = _mm_mul_ps(r33,ewtabscale);
1733             ewitab           = _mm_cvttps_epi32(ewrt);
1734             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1735             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1736                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1737                                          &ewtabF,&ewtabFn);
1738             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1739             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1740
1741             fscal            = felec;
1742
1743             /* Calculate temporary vectorial force */
1744             tx               = _mm_mul_ps(fscal,dx33);
1745             ty               = _mm_mul_ps(fscal,dy33);
1746             tz               = _mm_mul_ps(fscal,dz33);
1747
1748             /* Update vectorial force */
1749             fix3             = _mm_add_ps(fix3,tx);
1750             fiy3             = _mm_add_ps(fiy3,ty);
1751             fiz3             = _mm_add_ps(fiz3,tz);
1752
1753             fjx3             = _mm_add_ps(fjx3,tx);
1754             fjy3             = _mm_add_ps(fjy3,ty);
1755             fjz3             = _mm_add_ps(fjz3,tz);
1756
1757             fjptrA             = f+j_coord_offsetA;
1758             fjptrB             = f+j_coord_offsetB;
1759             fjptrC             = f+j_coord_offsetC;
1760             fjptrD             = f+j_coord_offsetD;
1761
1762             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1763                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1764
1765             /* Inner loop uses 324 flops */
1766         }
1767
1768         if(jidx<j_index_end)
1769         {
1770
1771             /* Get j neighbor index, and coordinate index */
1772             jnrlistA         = jjnr[jidx];
1773             jnrlistB         = jjnr[jidx+1];
1774             jnrlistC         = jjnr[jidx+2];
1775             jnrlistD         = jjnr[jidx+3];
1776             /* Sign of each element will be negative for non-real atoms.
1777              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1778              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1779              */
1780             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1781             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1782             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1783             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1784             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1785             j_coord_offsetA  = DIM*jnrA;
1786             j_coord_offsetB  = DIM*jnrB;
1787             j_coord_offsetC  = DIM*jnrC;
1788             j_coord_offsetD  = DIM*jnrD;
1789
1790             /* load j atom coordinates */
1791             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1792                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1793                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1794
1795             /* Calculate displacement vector */
1796             dx11             = _mm_sub_ps(ix1,jx1);
1797             dy11             = _mm_sub_ps(iy1,jy1);
1798             dz11             = _mm_sub_ps(iz1,jz1);
1799             dx12             = _mm_sub_ps(ix1,jx2);
1800             dy12             = _mm_sub_ps(iy1,jy2);
1801             dz12             = _mm_sub_ps(iz1,jz2);
1802             dx13             = _mm_sub_ps(ix1,jx3);
1803             dy13             = _mm_sub_ps(iy1,jy3);
1804             dz13             = _mm_sub_ps(iz1,jz3);
1805             dx21             = _mm_sub_ps(ix2,jx1);
1806             dy21             = _mm_sub_ps(iy2,jy1);
1807             dz21             = _mm_sub_ps(iz2,jz1);
1808             dx22             = _mm_sub_ps(ix2,jx2);
1809             dy22             = _mm_sub_ps(iy2,jy2);
1810             dz22             = _mm_sub_ps(iz2,jz2);
1811             dx23             = _mm_sub_ps(ix2,jx3);
1812             dy23             = _mm_sub_ps(iy2,jy3);
1813             dz23             = _mm_sub_ps(iz2,jz3);
1814             dx31             = _mm_sub_ps(ix3,jx1);
1815             dy31             = _mm_sub_ps(iy3,jy1);
1816             dz31             = _mm_sub_ps(iz3,jz1);
1817             dx32             = _mm_sub_ps(ix3,jx2);
1818             dy32             = _mm_sub_ps(iy3,jy2);
1819             dz32             = _mm_sub_ps(iz3,jz2);
1820             dx33             = _mm_sub_ps(ix3,jx3);
1821             dy33             = _mm_sub_ps(iy3,jy3);
1822             dz33             = _mm_sub_ps(iz3,jz3);
1823
1824             /* Calculate squared distance and things based on it */
1825             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1826             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1827             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1828             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1829             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1830             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1831             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1832             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1833             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1834
1835             rinv11           = sse2_invsqrt_f(rsq11);
1836             rinv12           = sse2_invsqrt_f(rsq12);
1837             rinv13           = sse2_invsqrt_f(rsq13);
1838             rinv21           = sse2_invsqrt_f(rsq21);
1839             rinv22           = sse2_invsqrt_f(rsq22);
1840             rinv23           = sse2_invsqrt_f(rsq23);
1841             rinv31           = sse2_invsqrt_f(rsq31);
1842             rinv32           = sse2_invsqrt_f(rsq32);
1843             rinv33           = sse2_invsqrt_f(rsq33);
1844
1845             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1846             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1847             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1848             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1849             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1850             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1851             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1852             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1853             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1854
1855             fjx1             = _mm_setzero_ps();
1856             fjy1             = _mm_setzero_ps();
1857             fjz1             = _mm_setzero_ps();
1858             fjx2             = _mm_setzero_ps();
1859             fjy2             = _mm_setzero_ps();
1860             fjz2             = _mm_setzero_ps();
1861             fjx3             = _mm_setzero_ps();
1862             fjy3             = _mm_setzero_ps();
1863             fjz3             = _mm_setzero_ps();
1864
1865             /**************************
1866              * CALCULATE INTERACTIONS *
1867              **************************/
1868
1869             r11              = _mm_mul_ps(rsq11,rinv11);
1870             r11              = _mm_andnot_ps(dummy_mask,r11);
1871
1872             /* EWALD ELECTROSTATICS */
1873
1874             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1875             ewrt             = _mm_mul_ps(r11,ewtabscale);
1876             ewitab           = _mm_cvttps_epi32(ewrt);
1877             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1878             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1879                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1880                                          &ewtabF,&ewtabFn);
1881             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1882             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1883
1884             fscal            = felec;
1885
1886             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1887
1888             /* Calculate temporary vectorial force */
1889             tx               = _mm_mul_ps(fscal,dx11);
1890             ty               = _mm_mul_ps(fscal,dy11);
1891             tz               = _mm_mul_ps(fscal,dz11);
1892
1893             /* Update vectorial force */
1894             fix1             = _mm_add_ps(fix1,tx);
1895             fiy1             = _mm_add_ps(fiy1,ty);
1896             fiz1             = _mm_add_ps(fiz1,tz);
1897
1898             fjx1             = _mm_add_ps(fjx1,tx);
1899             fjy1             = _mm_add_ps(fjy1,ty);
1900             fjz1             = _mm_add_ps(fjz1,tz);
1901
1902             /**************************
1903              * CALCULATE INTERACTIONS *
1904              **************************/
1905
1906             r12              = _mm_mul_ps(rsq12,rinv12);
1907             r12              = _mm_andnot_ps(dummy_mask,r12);
1908
1909             /* EWALD ELECTROSTATICS */
1910
1911             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1912             ewrt             = _mm_mul_ps(r12,ewtabscale);
1913             ewitab           = _mm_cvttps_epi32(ewrt);
1914             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1915             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1916                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1917                                          &ewtabF,&ewtabFn);
1918             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1919             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1920
1921             fscal            = felec;
1922
1923             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1924
1925             /* Calculate temporary vectorial force */
1926             tx               = _mm_mul_ps(fscal,dx12);
1927             ty               = _mm_mul_ps(fscal,dy12);
1928             tz               = _mm_mul_ps(fscal,dz12);
1929
1930             /* Update vectorial force */
1931             fix1             = _mm_add_ps(fix1,tx);
1932             fiy1             = _mm_add_ps(fiy1,ty);
1933             fiz1             = _mm_add_ps(fiz1,tz);
1934
1935             fjx2             = _mm_add_ps(fjx2,tx);
1936             fjy2             = _mm_add_ps(fjy2,ty);
1937             fjz2             = _mm_add_ps(fjz2,tz);
1938
1939             /**************************
1940              * CALCULATE INTERACTIONS *
1941              **************************/
1942
1943             r13              = _mm_mul_ps(rsq13,rinv13);
1944             r13              = _mm_andnot_ps(dummy_mask,r13);
1945
1946             /* EWALD ELECTROSTATICS */
1947
1948             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1949             ewrt             = _mm_mul_ps(r13,ewtabscale);
1950             ewitab           = _mm_cvttps_epi32(ewrt);
1951             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1952             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1953                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1954                                          &ewtabF,&ewtabFn);
1955             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1956             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1957
1958             fscal            = felec;
1959
1960             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1961
1962             /* Calculate temporary vectorial force */
1963             tx               = _mm_mul_ps(fscal,dx13);
1964             ty               = _mm_mul_ps(fscal,dy13);
1965             tz               = _mm_mul_ps(fscal,dz13);
1966
1967             /* Update vectorial force */
1968             fix1             = _mm_add_ps(fix1,tx);
1969             fiy1             = _mm_add_ps(fiy1,ty);
1970             fiz1             = _mm_add_ps(fiz1,tz);
1971
1972             fjx3             = _mm_add_ps(fjx3,tx);
1973             fjy3             = _mm_add_ps(fjy3,ty);
1974             fjz3             = _mm_add_ps(fjz3,tz);
1975
1976             /**************************
1977              * CALCULATE INTERACTIONS *
1978              **************************/
1979
1980             r21              = _mm_mul_ps(rsq21,rinv21);
1981             r21              = _mm_andnot_ps(dummy_mask,r21);
1982
1983             /* EWALD ELECTROSTATICS */
1984
1985             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1986             ewrt             = _mm_mul_ps(r21,ewtabscale);
1987             ewitab           = _mm_cvttps_epi32(ewrt);
1988             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1989             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1990                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1991                                          &ewtabF,&ewtabFn);
1992             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1993             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1994
1995             fscal            = felec;
1996
1997             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1998
1999             /* Calculate temporary vectorial force */
2000             tx               = _mm_mul_ps(fscal,dx21);
2001             ty               = _mm_mul_ps(fscal,dy21);
2002             tz               = _mm_mul_ps(fscal,dz21);
2003
2004             /* Update vectorial force */
2005             fix2             = _mm_add_ps(fix2,tx);
2006             fiy2             = _mm_add_ps(fiy2,ty);
2007             fiz2             = _mm_add_ps(fiz2,tz);
2008
2009             fjx1             = _mm_add_ps(fjx1,tx);
2010             fjy1             = _mm_add_ps(fjy1,ty);
2011             fjz1             = _mm_add_ps(fjz1,tz);
2012
2013             /**************************
2014              * CALCULATE INTERACTIONS *
2015              **************************/
2016
2017             r22              = _mm_mul_ps(rsq22,rinv22);
2018             r22              = _mm_andnot_ps(dummy_mask,r22);
2019
2020             /* EWALD ELECTROSTATICS */
2021
2022             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2023             ewrt             = _mm_mul_ps(r22,ewtabscale);
2024             ewitab           = _mm_cvttps_epi32(ewrt);
2025             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2026             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2027                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2028                                          &ewtabF,&ewtabFn);
2029             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2030             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2031
2032             fscal            = felec;
2033
2034             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2035
2036             /* Calculate temporary vectorial force */
2037             tx               = _mm_mul_ps(fscal,dx22);
2038             ty               = _mm_mul_ps(fscal,dy22);
2039             tz               = _mm_mul_ps(fscal,dz22);
2040
2041             /* Update vectorial force */
2042             fix2             = _mm_add_ps(fix2,tx);
2043             fiy2             = _mm_add_ps(fiy2,ty);
2044             fiz2             = _mm_add_ps(fiz2,tz);
2045
2046             fjx2             = _mm_add_ps(fjx2,tx);
2047             fjy2             = _mm_add_ps(fjy2,ty);
2048             fjz2             = _mm_add_ps(fjz2,tz);
2049
2050             /**************************
2051              * CALCULATE INTERACTIONS *
2052              **************************/
2053
2054             r23              = _mm_mul_ps(rsq23,rinv23);
2055             r23              = _mm_andnot_ps(dummy_mask,r23);
2056
2057             /* EWALD ELECTROSTATICS */
2058
2059             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2060             ewrt             = _mm_mul_ps(r23,ewtabscale);
2061             ewitab           = _mm_cvttps_epi32(ewrt);
2062             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2063             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2064                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2065                                          &ewtabF,&ewtabFn);
2066             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2067             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2068
2069             fscal            = felec;
2070
2071             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2072
2073             /* Calculate temporary vectorial force */
2074             tx               = _mm_mul_ps(fscal,dx23);
2075             ty               = _mm_mul_ps(fscal,dy23);
2076             tz               = _mm_mul_ps(fscal,dz23);
2077
2078             /* Update vectorial force */
2079             fix2             = _mm_add_ps(fix2,tx);
2080             fiy2             = _mm_add_ps(fiy2,ty);
2081             fiz2             = _mm_add_ps(fiz2,tz);
2082
2083             fjx3             = _mm_add_ps(fjx3,tx);
2084             fjy3             = _mm_add_ps(fjy3,ty);
2085             fjz3             = _mm_add_ps(fjz3,tz);
2086
2087             /**************************
2088              * CALCULATE INTERACTIONS *
2089              **************************/
2090
2091             r31              = _mm_mul_ps(rsq31,rinv31);
2092             r31              = _mm_andnot_ps(dummy_mask,r31);
2093
2094             /* EWALD ELECTROSTATICS */
2095
2096             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2097             ewrt             = _mm_mul_ps(r31,ewtabscale);
2098             ewitab           = _mm_cvttps_epi32(ewrt);
2099             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2100             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2101                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2102                                          &ewtabF,&ewtabFn);
2103             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2104             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2105
2106             fscal            = felec;
2107
2108             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2109
2110             /* Calculate temporary vectorial force */
2111             tx               = _mm_mul_ps(fscal,dx31);
2112             ty               = _mm_mul_ps(fscal,dy31);
2113             tz               = _mm_mul_ps(fscal,dz31);
2114
2115             /* Update vectorial force */
2116             fix3             = _mm_add_ps(fix3,tx);
2117             fiy3             = _mm_add_ps(fiy3,ty);
2118             fiz3             = _mm_add_ps(fiz3,tz);
2119
2120             fjx1             = _mm_add_ps(fjx1,tx);
2121             fjy1             = _mm_add_ps(fjy1,ty);
2122             fjz1             = _mm_add_ps(fjz1,tz);
2123
2124             /**************************
2125              * CALCULATE INTERACTIONS *
2126              **************************/
2127
2128             r32              = _mm_mul_ps(rsq32,rinv32);
2129             r32              = _mm_andnot_ps(dummy_mask,r32);
2130
2131             /* EWALD ELECTROSTATICS */
2132
2133             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2134             ewrt             = _mm_mul_ps(r32,ewtabscale);
2135             ewitab           = _mm_cvttps_epi32(ewrt);
2136             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2137             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2138                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2139                                          &ewtabF,&ewtabFn);
2140             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2141             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2142
2143             fscal            = felec;
2144
2145             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2146
2147             /* Calculate temporary vectorial force */
2148             tx               = _mm_mul_ps(fscal,dx32);
2149             ty               = _mm_mul_ps(fscal,dy32);
2150             tz               = _mm_mul_ps(fscal,dz32);
2151
2152             /* Update vectorial force */
2153             fix3             = _mm_add_ps(fix3,tx);
2154             fiy3             = _mm_add_ps(fiy3,ty);
2155             fiz3             = _mm_add_ps(fiz3,tz);
2156
2157             fjx2             = _mm_add_ps(fjx2,tx);
2158             fjy2             = _mm_add_ps(fjy2,ty);
2159             fjz2             = _mm_add_ps(fjz2,tz);
2160
2161             /**************************
2162              * CALCULATE INTERACTIONS *
2163              **************************/
2164
2165             r33              = _mm_mul_ps(rsq33,rinv33);
2166             r33              = _mm_andnot_ps(dummy_mask,r33);
2167
2168             /* EWALD ELECTROSTATICS */
2169
2170             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2171             ewrt             = _mm_mul_ps(r33,ewtabscale);
2172             ewitab           = _mm_cvttps_epi32(ewrt);
2173             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2174             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2175                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2176                                          &ewtabF,&ewtabFn);
2177             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2178             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2179
2180             fscal            = felec;
2181
2182             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2183
2184             /* Calculate temporary vectorial force */
2185             tx               = _mm_mul_ps(fscal,dx33);
2186             ty               = _mm_mul_ps(fscal,dy33);
2187             tz               = _mm_mul_ps(fscal,dz33);
2188
2189             /* Update vectorial force */
2190             fix3             = _mm_add_ps(fix3,tx);
2191             fiy3             = _mm_add_ps(fiy3,ty);
2192             fiz3             = _mm_add_ps(fiz3,tz);
2193
2194             fjx3             = _mm_add_ps(fjx3,tx);
2195             fjy3             = _mm_add_ps(fjy3,ty);
2196             fjz3             = _mm_add_ps(fjz3,tz);
2197
2198             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2199             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2200             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2201             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2202
2203             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2204                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2205
2206             /* Inner loop uses 333 flops */
2207         }
2208
2209         /* End of innermost loop */
2210
2211         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2212                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
2213
2214         /* Increment number of inner iterations */
2215         inneriter                  += j_index_end - j_index_start;
2216
2217         /* Outer loop uses 18 flops */
2218     }
2219
2220     /* Increment number of outer iterations */
2221     outeriter        += nri;
2222
2223     /* Update outer/inner flops */
2224
2225     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*333);
2226 }