src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_VdwLJ_GeomW3W3_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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_VdwLJ_GeomW3W3_VF_sse2_single
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJ_GeomW3W3_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              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  91     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  93     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 110     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 111     __m128i          ewitab;
 112     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 113     real             *ewtab;
 114     __m128           dummy_mask,cutoff_mask;
 115     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 116     __m128           one     = _mm_set1_ps(1.0);
 117     __m128           two     = _mm_set1_ps(2.0);
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = _mm_set1_ps(fr->ic->epsfac);
 130     charge           = mdatoms->chargeA;
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 136     ewtab            = fr->ic->tabq_coul_FDV0;
 137     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 138     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 143     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 144     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 145     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 146
 147     jq0              = _mm_set1_ps(charge[inr+0]);
 148     jq1              = _mm_set1_ps(charge[inr+1]);
 149     jq2              = _mm_set1_ps(charge[inr+2]);
 150     vdwjidx0A        = 2*vdwtype[inr+0];
 151     qq00             = _mm_mul_ps(iq0,jq0);
 152     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 153     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 154     qq01             = _mm_mul_ps(iq0,jq1);
 155     qq02             = _mm_mul_ps(iq0,jq2);
 156     qq10             = _mm_mul_ps(iq1,jq0);
 157     qq11             = _mm_mul_ps(iq1,jq1);
 158     qq12             = _mm_mul_ps(iq1,jq2);
 159     qq20             = _mm_mul_ps(iq2,jq0);
 160     qq21             = _mm_mul_ps(iq2,jq1);
 161     qq22             = _mm_mul_ps(iq2,jq2);
 162
 163     /* Avoid stupid compiler warnings */
 164     jnrA = jnrB = jnrC = jnrD = 0;
 165     j_coord_offsetA = 0;
 166     j_coord_offsetB = 0;
 167     j_coord_offsetC = 0;
 168     j_coord_offsetD = 0;
 169
 170     outeriter        = 0;
 171     inneriter        = 0;
 172
 173     for(iidx=0;iidx<4*DIM;iidx++)
 174     {
 175         scratch[iidx] = 0.0;
 176     }
 177
 178     /* Start outer loop over neighborlists */
 179     for(iidx=0; iidx<nri; iidx++)
 180     {
 181         /* Load shift vector for this list */
 182         i_shift_offset   = DIM*shiftidx[iidx];
 183
 184         /* Load limits for loop over neighbors */
 185         j_index_start    = jindex[iidx];
 186         j_index_end      = jindex[iidx+1];
 187
 188         /* Get outer coordinate index */
 189         inr              = iinr[iidx];
 190         i_coord_offset   = DIM*inr;
 191
 192         /* Load i particle coords and add shift vector */
 193         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 194                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 195
 196         fix0             = _mm_setzero_ps();
 197         fiy0             = _mm_setzero_ps();
 198         fiz0             = _mm_setzero_ps();
 199         fix1             = _mm_setzero_ps();
 200         fiy1             = _mm_setzero_ps();
 201         fiz1             = _mm_setzero_ps();
 202         fix2             = _mm_setzero_ps();
 203         fiy2             = _mm_setzero_ps();
 204         fiz2             = _mm_setzero_ps();
 205
 206         /* Reset potential sums */
 207         velecsum         = _mm_setzero_ps();
 208         vvdwsum          = _mm_setzero_ps();
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 212         {
 213
 214             /* Get j neighbor index, and coordinate index */
 215             jnrA             = jjnr[jidx];
 216             jnrB             = jjnr[jidx+1];
 217             jnrC             = jjnr[jidx+2];
 218             jnrD             = jjnr[jidx+3];
 219             j_coord_offsetA  = DIM*jnrA;
 220             j_coord_offsetB  = DIM*jnrB;
 221             j_coord_offsetC  = DIM*jnrC;
 222             j_coord_offsetD  = DIM*jnrD;
 223
 224             /* load j atom coordinates */
 225             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 226                                               x+j_coord_offsetC,x+j_coord_offsetD,
 227                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 228
 229             /* Calculate displacement vector */
 230             dx00             = _mm_sub_ps(ix0,jx0);
 231             dy00             = _mm_sub_ps(iy0,jy0);
 232             dz00             = _mm_sub_ps(iz0,jz0);
 233             dx01             = _mm_sub_ps(ix0,jx1);
 234             dy01             = _mm_sub_ps(iy0,jy1);
 235             dz01             = _mm_sub_ps(iz0,jz1);
 236             dx02             = _mm_sub_ps(ix0,jx2);
 237             dy02             = _mm_sub_ps(iy0,jy2);
 238             dz02             = _mm_sub_ps(iz0,jz2);
 239             dx10             = _mm_sub_ps(ix1,jx0);
 240             dy10             = _mm_sub_ps(iy1,jy0);
 241             dz10             = _mm_sub_ps(iz1,jz0);
 242             dx11             = _mm_sub_ps(ix1,jx1);
 243             dy11             = _mm_sub_ps(iy1,jy1);
 244             dz11             = _mm_sub_ps(iz1,jz1);
 245             dx12             = _mm_sub_ps(ix1,jx2);
 246             dy12             = _mm_sub_ps(iy1,jy2);
 247             dz12             = _mm_sub_ps(iz1,jz2);
 248             dx20             = _mm_sub_ps(ix2,jx0);
 249             dy20             = _mm_sub_ps(iy2,jy0);
 250             dz20             = _mm_sub_ps(iz2,jz0);
 251             dx21             = _mm_sub_ps(ix2,jx1);
 252             dy21             = _mm_sub_ps(iy2,jy1);
 253             dz21             = _mm_sub_ps(iz2,jz1);
 254             dx22             = _mm_sub_ps(ix2,jx2);
 255             dy22             = _mm_sub_ps(iy2,jy2);
 256             dz22             = _mm_sub_ps(iz2,jz2);
 257
 258             /* Calculate squared distance and things based on it */
 259             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 260             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 261             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 262             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 263             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 264             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 265             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 266             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 267             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 268
 269             rinv00           = sse2_invsqrt_f(rsq00);
 270             rinv01           = sse2_invsqrt_f(rsq01);
 271             rinv02           = sse2_invsqrt_f(rsq02);
 272             rinv10           = sse2_invsqrt_f(rsq10);
 273             rinv11           = sse2_invsqrt_f(rsq11);
 274             rinv12           = sse2_invsqrt_f(rsq12);
 275             rinv20           = sse2_invsqrt_f(rsq20);
 276             rinv21           = sse2_invsqrt_f(rsq21);
 277             rinv22           = sse2_invsqrt_f(rsq22);
 278
 279             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 280             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 281             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 282             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 283             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 284             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 285             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 286             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 287             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 288
 289             fjx0             = _mm_setzero_ps();
 290             fjy0             = _mm_setzero_ps();
 291             fjz0             = _mm_setzero_ps();
 292             fjx1             = _mm_setzero_ps();
 293             fjy1             = _mm_setzero_ps();
 294             fjz1             = _mm_setzero_ps();
 295             fjx2             = _mm_setzero_ps();
 296             fjy2             = _mm_setzero_ps();
 297             fjz2             = _mm_setzero_ps();
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             r00              = _mm_mul_ps(rsq00,rinv00);
 304
 305             /* EWALD ELECTROSTATICS */
 306
 307             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 308             ewrt             = _mm_mul_ps(r00,ewtabscale);
 309             ewitab           = _mm_cvttps_epi32(ewrt);
 310             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 311             ewitab           = _mm_slli_epi32(ewitab,2);
 312             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 313             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 314             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 315             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 316             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 317             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 318             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 319             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 320             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 321
 322             /* LENNARD-JONES DISPERSION/REPULSION */
 323
 324             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 325             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 326             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 327             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 328             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velecsum         = _mm_add_ps(velecsum,velec);
 332             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 333
 334             fscal            = _mm_add_ps(felec,fvdw);
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = _mm_mul_ps(fscal,dx00);
 338             ty               = _mm_mul_ps(fscal,dy00);
 339             tz               = _mm_mul_ps(fscal,dz00);
 340
 341             /* Update vectorial force */
 342             fix0             = _mm_add_ps(fix0,tx);
 343             fiy0             = _mm_add_ps(fiy0,ty);
 344             fiz0             = _mm_add_ps(fiz0,tz);
 345
 346             fjx0             = _mm_add_ps(fjx0,tx);
 347             fjy0             = _mm_add_ps(fjy0,ty);
 348             fjz0             = _mm_add_ps(fjz0,tz);
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             r01              = _mm_mul_ps(rsq01,rinv01);
 355
 356             /* EWALD ELECTROSTATICS */
 357
 358             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 359             ewrt             = _mm_mul_ps(r01,ewtabscale);
 360             ewitab           = _mm_cvttps_epi32(ewrt);
 361             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 362             ewitab           = _mm_slli_epi32(ewitab,2);
 363             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 364             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 365             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 366             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 367             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 368             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 369             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 370             velec            = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
 371             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velecsum         = _mm_add_ps(velecsum,velec);
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = _mm_mul_ps(fscal,dx01);
 380             ty               = _mm_mul_ps(fscal,dy01);
 381             tz               = _mm_mul_ps(fscal,dz01);
 382
 383             /* Update vectorial force */
 384             fix0             = _mm_add_ps(fix0,tx);
 385             fiy0             = _mm_add_ps(fiy0,ty);
 386             fiz0             = _mm_add_ps(fiz0,tz);
 387
 388             fjx1             = _mm_add_ps(fjx1,tx);
 389             fjy1             = _mm_add_ps(fjy1,ty);
 390             fjz1             = _mm_add_ps(fjz1,tz);
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             r02              = _mm_mul_ps(rsq02,rinv02);
 397
 398             /* EWALD ELECTROSTATICS */
 399
 400             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 401             ewrt             = _mm_mul_ps(r02,ewtabscale);
 402             ewitab           = _mm_cvttps_epi32(ewrt);
 403             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 404             ewitab           = _mm_slli_epi32(ewitab,2);
 405             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 406             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 407             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 408             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 409             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 410             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 411             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 412             velec            = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
 413             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velecsum         = _mm_add_ps(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = _mm_mul_ps(fscal,dx02);
 422             ty               = _mm_mul_ps(fscal,dy02);
 423             tz               = _mm_mul_ps(fscal,dz02);
 424
 425             /* Update vectorial force */
 426             fix0             = _mm_add_ps(fix0,tx);
 427             fiy0             = _mm_add_ps(fiy0,ty);
 428             fiz0             = _mm_add_ps(fiz0,tz);
 429
 430             fjx2             = _mm_add_ps(fjx2,tx);
 431             fjy2             = _mm_add_ps(fjy2,ty);
 432             fjz2             = _mm_add_ps(fjz2,tz);
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             r10              = _mm_mul_ps(rsq10,rinv10);
 439
 440             /* EWALD ELECTROSTATICS */
 441
 442             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 443             ewrt             = _mm_mul_ps(r10,ewtabscale);
 444             ewitab           = _mm_cvttps_epi32(ewrt);
 445             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 446             ewitab           = _mm_slli_epi32(ewitab,2);
 447             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 448             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 449             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 450             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 451             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 452             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 453             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 454             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 455             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 456
 457             /* Update potential sum for this i atom from the interaction with this j atom. */
 458             velecsum         = _mm_add_ps(velecsum,velec);
 459
 460             fscal            = felec;
 461
 462             /* Calculate temporary vectorial force */
 463             tx               = _mm_mul_ps(fscal,dx10);
 464             ty               = _mm_mul_ps(fscal,dy10);
 465             tz               = _mm_mul_ps(fscal,dz10);
 466
 467             /* Update vectorial force */
 468             fix1             = _mm_add_ps(fix1,tx);
 469             fiy1             = _mm_add_ps(fiy1,ty);
 470             fiz1             = _mm_add_ps(fiz1,tz);
 471
 472             fjx0             = _mm_add_ps(fjx0,tx);
 473             fjy0             = _mm_add_ps(fjy0,ty);
 474             fjz0             = _mm_add_ps(fjz0,tz);
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             r11              = _mm_mul_ps(rsq11,rinv11);
 481
 482             /* EWALD ELECTROSTATICS */
 483
 484             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 485             ewrt             = _mm_mul_ps(r11,ewtabscale);
 486             ewitab           = _mm_cvttps_epi32(ewrt);
 487             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 488             ewitab           = _mm_slli_epi32(ewitab,2);
 489             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 490             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 491             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 492             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 493             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 494             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 495             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 496             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 497             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velecsum         = _mm_add_ps(velecsum,velec);
 501
 502             fscal            = felec;
 503
 504             /* Calculate temporary vectorial force */
 505             tx               = _mm_mul_ps(fscal,dx11);
 506             ty               = _mm_mul_ps(fscal,dy11);
 507             tz               = _mm_mul_ps(fscal,dz11);
 508
 509             /* Update vectorial force */
 510             fix1             = _mm_add_ps(fix1,tx);
 511             fiy1             = _mm_add_ps(fiy1,ty);
 512             fiz1             = _mm_add_ps(fiz1,tz);
 513
 514             fjx1             = _mm_add_ps(fjx1,tx);
 515             fjy1             = _mm_add_ps(fjy1,ty);
 516             fjz1             = _mm_add_ps(fjz1,tz);
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             r12              = _mm_mul_ps(rsq12,rinv12);
 523
 524             /* EWALD ELECTROSTATICS */
 525
 526             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 527             ewrt             = _mm_mul_ps(r12,ewtabscale);
 528             ewitab           = _mm_cvttps_epi32(ewrt);
 529             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 530             ewitab           = _mm_slli_epi32(ewitab,2);
 531             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 532             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 533             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 534             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 535             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 536             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 537             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 538             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 539             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 540
 541             /* Update potential sum for this i atom from the interaction with this j atom. */
 542             velecsum         = _mm_add_ps(velecsum,velec);
 543
 544             fscal            = felec;
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = _mm_mul_ps(fscal,dx12);
 548             ty               = _mm_mul_ps(fscal,dy12);
 549             tz               = _mm_mul_ps(fscal,dz12);
 550
 551             /* Update vectorial force */
 552             fix1             = _mm_add_ps(fix1,tx);
 553             fiy1             = _mm_add_ps(fiy1,ty);
 554             fiz1             = _mm_add_ps(fiz1,tz);
 555
 556             fjx2             = _mm_add_ps(fjx2,tx);
 557             fjy2             = _mm_add_ps(fjy2,ty);
 558             fjz2             = _mm_add_ps(fjz2,tz);
 559
 560             /**************************
 561              * CALCULATE INTERACTIONS *
 562              **************************/
 563
 564             r20              = _mm_mul_ps(rsq20,rinv20);
 565
 566             /* EWALD ELECTROSTATICS */
 567
 568             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 569             ewrt             = _mm_mul_ps(r20,ewtabscale);
 570             ewitab           = _mm_cvttps_epi32(ewrt);
 571             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 572             ewitab           = _mm_slli_epi32(ewitab,2);
 573             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 574             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 575             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 576             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 577             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 578             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 579             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 580             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 581             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 582
 583             /* Update potential sum for this i atom from the interaction with this j atom. */
 584             velecsum         = _mm_add_ps(velecsum,velec);
 585
 586             fscal            = felec;
 587
 588             /* Calculate temporary vectorial force */
 589             tx               = _mm_mul_ps(fscal,dx20);
 590             ty               = _mm_mul_ps(fscal,dy20);
 591             tz               = _mm_mul_ps(fscal,dz20);
 592
 593             /* Update vectorial force */
 594             fix2             = _mm_add_ps(fix2,tx);
 595             fiy2             = _mm_add_ps(fiy2,ty);
 596             fiz2             = _mm_add_ps(fiz2,tz);
 597
 598             fjx0             = _mm_add_ps(fjx0,tx);
 599             fjy0             = _mm_add_ps(fjy0,ty);
 600             fjz0             = _mm_add_ps(fjz0,tz);
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             r21              = _mm_mul_ps(rsq21,rinv21);
 607
 608             /* EWALD ELECTROSTATICS */
 609
 610             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 611             ewrt             = _mm_mul_ps(r21,ewtabscale);
 612             ewitab           = _mm_cvttps_epi32(ewrt);
 613             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 614             ewitab           = _mm_slli_epi32(ewitab,2);
 615             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 616             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 617             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 618             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 619             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 620             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 621             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 622             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
 623             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 624
 625             /* Update potential sum for this i atom from the interaction with this j atom. */
 626             velecsum         = _mm_add_ps(velecsum,velec);
 627
 628             fscal            = felec;
 629
 630             /* Calculate temporary vectorial force */
 631             tx               = _mm_mul_ps(fscal,dx21);
 632             ty               = _mm_mul_ps(fscal,dy21);
 633             tz               = _mm_mul_ps(fscal,dz21);
 634
 635             /* Update vectorial force */
 636             fix2             = _mm_add_ps(fix2,tx);
 637             fiy2             = _mm_add_ps(fiy2,ty);
 638             fiz2             = _mm_add_ps(fiz2,tz);
 639
 640             fjx1             = _mm_add_ps(fjx1,tx);
 641             fjy1             = _mm_add_ps(fjy1,ty);
 642             fjz1             = _mm_add_ps(fjz1,tz);
 643
 644             /**************************
 645              * CALCULATE INTERACTIONS *
 646              **************************/
 647
 648             r22              = _mm_mul_ps(rsq22,rinv22);
 649
 650             /* EWALD ELECTROSTATICS */
 651
 652             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 653             ewrt             = _mm_mul_ps(r22,ewtabscale);
 654             ewitab           = _mm_cvttps_epi32(ewrt);
 655             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 656             ewitab           = _mm_slli_epi32(ewitab,2);
 657             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 658             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 659             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 660             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 661             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 662             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 663             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 664             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
 665             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 666
 667             /* Update potential sum for this i atom from the interaction with this j atom. */
 668             velecsum         = _mm_add_ps(velecsum,velec);
 669
 670             fscal            = felec;
 671
 672             /* Calculate temporary vectorial force */
 673             tx               = _mm_mul_ps(fscal,dx22);
 674             ty               = _mm_mul_ps(fscal,dy22);
 675             tz               = _mm_mul_ps(fscal,dz22);
 676
 677             /* Update vectorial force */
 678             fix2             = _mm_add_ps(fix2,tx);
 679             fiy2             = _mm_add_ps(fiy2,ty);
 680             fiz2             = _mm_add_ps(fiz2,tz);
 681
 682             fjx2             = _mm_add_ps(fjx2,tx);
 683             fjy2             = _mm_add_ps(fjy2,ty);
 684             fjz2             = _mm_add_ps(fjz2,tz);
 685
 686             fjptrA             = f+j_coord_offsetA;
 687             fjptrB             = f+j_coord_offsetB;
 688             fjptrC             = f+j_coord_offsetC;
 689             fjptrD             = f+j_coord_offsetD;
 690
 691             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 692                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 693
 694             /* Inner loop uses 381 flops */
 695         }
 696
 697         if(jidx<j_index_end)
 698         {
 699
 700             /* Get j neighbor index, and coordinate index */
 701             jnrlistA         = jjnr[jidx];
 702             jnrlistB         = jjnr[jidx+1];
 703             jnrlistC         = jjnr[jidx+2];
 704             jnrlistD         = jjnr[jidx+3];
 705             /* Sign of each element will be negative for non-real atoms.
 706              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 707              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 708              */
 709             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 710             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 711             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 712             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 713             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 714             j_coord_offsetA  = DIM*jnrA;
 715             j_coord_offsetB  = DIM*jnrB;
 716             j_coord_offsetC  = DIM*jnrC;
 717             j_coord_offsetD  = DIM*jnrD;
 718
 719             /* load j atom coordinates */
 720             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 721                                               x+j_coord_offsetC,x+j_coord_offsetD,
 722                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 723
 724             /* Calculate displacement vector */
 725             dx00             = _mm_sub_ps(ix0,jx0);
 726             dy00             = _mm_sub_ps(iy0,jy0);
 727             dz00             = _mm_sub_ps(iz0,jz0);
 728             dx01             = _mm_sub_ps(ix0,jx1);
 729             dy01             = _mm_sub_ps(iy0,jy1);
 730             dz01             = _mm_sub_ps(iz0,jz1);
 731             dx02             = _mm_sub_ps(ix0,jx2);
 732             dy02             = _mm_sub_ps(iy0,jy2);
 733             dz02             = _mm_sub_ps(iz0,jz2);
 734             dx10             = _mm_sub_ps(ix1,jx0);
 735             dy10             = _mm_sub_ps(iy1,jy0);
 736             dz10             = _mm_sub_ps(iz1,jz0);
 737             dx11             = _mm_sub_ps(ix1,jx1);
 738             dy11             = _mm_sub_ps(iy1,jy1);
 739             dz11             = _mm_sub_ps(iz1,jz1);
 740             dx12             = _mm_sub_ps(ix1,jx2);
 741             dy12             = _mm_sub_ps(iy1,jy2);
 742             dz12             = _mm_sub_ps(iz1,jz2);
 743             dx20             = _mm_sub_ps(ix2,jx0);
 744             dy20             = _mm_sub_ps(iy2,jy0);
 745             dz20             = _mm_sub_ps(iz2,jz0);
 746             dx21             = _mm_sub_ps(ix2,jx1);
 747             dy21             = _mm_sub_ps(iy2,jy1);
 748             dz21             = _mm_sub_ps(iz2,jz1);
 749             dx22             = _mm_sub_ps(ix2,jx2);
 750             dy22             = _mm_sub_ps(iy2,jy2);
 751             dz22             = _mm_sub_ps(iz2,jz2);
 752
 753             /* Calculate squared distance and things based on it */
 754             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 755             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 756             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 757             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 758             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 759             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 760             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 761             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 762             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 763
 764             rinv00           = sse2_invsqrt_f(rsq00);
 765             rinv01           = sse2_invsqrt_f(rsq01);
 766             rinv02           = sse2_invsqrt_f(rsq02);
 767             rinv10           = sse2_invsqrt_f(rsq10);
 768             rinv11           = sse2_invsqrt_f(rsq11);
 769             rinv12           = sse2_invsqrt_f(rsq12);
 770             rinv20           = sse2_invsqrt_f(rsq20);
 771             rinv21           = sse2_invsqrt_f(rsq21);
 772             rinv22           = sse2_invsqrt_f(rsq22);
 773
 774             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 775             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 776             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 777             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 778             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 779             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 780             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 781             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 782             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 783
 784             fjx0             = _mm_setzero_ps();
 785             fjy0             = _mm_setzero_ps();
 786             fjz0             = _mm_setzero_ps();
 787             fjx1             = _mm_setzero_ps();
 788             fjy1             = _mm_setzero_ps();
 789             fjz1             = _mm_setzero_ps();
 790             fjx2             = _mm_setzero_ps();
 791             fjy2             = _mm_setzero_ps();
 792             fjz2             = _mm_setzero_ps();
 793
 794             /**************************
 795              * CALCULATE INTERACTIONS *
 796              **************************/
 797
 798             r00              = _mm_mul_ps(rsq00,rinv00);
 799             r00              = _mm_andnot_ps(dummy_mask,r00);
 800
 801             /* EWALD ELECTROSTATICS */
 802
 803             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 804             ewrt             = _mm_mul_ps(r00,ewtabscale);
 805             ewitab           = _mm_cvttps_epi32(ewrt);
 806             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 807             ewitab           = _mm_slli_epi32(ewitab,2);
 808             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 809             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 810             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 811             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 812             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 813             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 814             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 815             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 816             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 817
 818             /* LENNARD-JONES DISPERSION/REPULSION */
 819
 820             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 821             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 822             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 823             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 824             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 825
 826             /* Update potential sum for this i atom from the interaction with this j atom. */
 827             velec            = _mm_andnot_ps(dummy_mask,velec);
 828             velecsum         = _mm_add_ps(velecsum,velec);
 829             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 830             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 831
 832             fscal            = _mm_add_ps(felec,fvdw);
 833
 834             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 835
 836             /* Calculate temporary vectorial force */
 837             tx               = _mm_mul_ps(fscal,dx00);
 838             ty               = _mm_mul_ps(fscal,dy00);
 839             tz               = _mm_mul_ps(fscal,dz00);
 840
 841             /* Update vectorial force */
 842             fix0             = _mm_add_ps(fix0,tx);
 843             fiy0             = _mm_add_ps(fiy0,ty);
 844             fiz0             = _mm_add_ps(fiz0,tz);
 845
 846             fjx0             = _mm_add_ps(fjx0,tx);
 847             fjy0             = _mm_add_ps(fjy0,ty);
 848             fjz0             = _mm_add_ps(fjz0,tz);
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             r01              = _mm_mul_ps(rsq01,rinv01);
 855             r01              = _mm_andnot_ps(dummy_mask,r01);
 856
 857             /* EWALD ELECTROSTATICS */
 858
 859             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 860             ewrt             = _mm_mul_ps(r01,ewtabscale);
 861             ewitab           = _mm_cvttps_epi32(ewrt);
 862             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 863             ewitab           = _mm_slli_epi32(ewitab,2);
 864             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 865             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 866             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 867             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 868             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 869             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 870             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 871             velec            = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
 872             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
 873
 874             /* Update potential sum for this i atom from the interaction with this j atom. */
 875             velec            = _mm_andnot_ps(dummy_mask,velec);
 876             velecsum         = _mm_add_ps(velecsum,velec);
 877
 878             fscal            = felec;
 879
 880             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 881
 882             /* Calculate temporary vectorial force */
 883             tx               = _mm_mul_ps(fscal,dx01);
 884             ty               = _mm_mul_ps(fscal,dy01);
 885             tz               = _mm_mul_ps(fscal,dz01);
 886
 887             /* Update vectorial force */
 888             fix0             = _mm_add_ps(fix0,tx);
 889             fiy0             = _mm_add_ps(fiy0,ty);
 890             fiz0             = _mm_add_ps(fiz0,tz);
 891
 892             fjx1             = _mm_add_ps(fjx1,tx);
 893             fjy1             = _mm_add_ps(fjy1,ty);
 894             fjz1             = _mm_add_ps(fjz1,tz);
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             r02              = _mm_mul_ps(rsq02,rinv02);
 901             r02              = _mm_andnot_ps(dummy_mask,r02);
 902
 903             /* EWALD ELECTROSTATICS */
 904
 905             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 906             ewrt             = _mm_mul_ps(r02,ewtabscale);
 907             ewitab           = _mm_cvttps_epi32(ewrt);
 908             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 909             ewitab           = _mm_slli_epi32(ewitab,2);
 910             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 911             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 912             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 913             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 914             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 915             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 916             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 917             velec            = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
 918             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
 919
 920             /* Update potential sum for this i atom from the interaction with this j atom. */
 921             velec            = _mm_andnot_ps(dummy_mask,velec);
 922             velecsum         = _mm_add_ps(velecsum,velec);
 923
 924             fscal            = felec;
 925
 926             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 927
 928             /* Calculate temporary vectorial force */
 929             tx               = _mm_mul_ps(fscal,dx02);
 930             ty               = _mm_mul_ps(fscal,dy02);
 931             tz               = _mm_mul_ps(fscal,dz02);
 932
 933             /* Update vectorial force */
 934             fix0             = _mm_add_ps(fix0,tx);
 935             fiy0             = _mm_add_ps(fiy0,ty);
 936             fiz0             = _mm_add_ps(fiz0,tz);
 937
 938             fjx2             = _mm_add_ps(fjx2,tx);
 939             fjy2             = _mm_add_ps(fjy2,ty);
 940             fjz2             = _mm_add_ps(fjz2,tz);
 941
 942             /**************************
 943              * CALCULATE INTERACTIONS *
 944              **************************/
 945
 946             r10              = _mm_mul_ps(rsq10,rinv10);
 947             r10              = _mm_andnot_ps(dummy_mask,r10);
 948
 949             /* EWALD ELECTROSTATICS */
 950
 951             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 952             ewrt             = _mm_mul_ps(r10,ewtabscale);
 953             ewitab           = _mm_cvttps_epi32(ewrt);
 954             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 955             ewitab           = _mm_slli_epi32(ewitab,2);
 956             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 957             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 958             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 959             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 960             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 961             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 962             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 963             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 964             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 965
 966             /* Update potential sum for this i atom from the interaction with this j atom. */
 967             velec            = _mm_andnot_ps(dummy_mask,velec);
 968             velecsum         = _mm_add_ps(velecsum,velec);
 969
 970             fscal            = felec;
 971
 972             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = _mm_mul_ps(fscal,dx10);
 976             ty               = _mm_mul_ps(fscal,dy10);
 977             tz               = _mm_mul_ps(fscal,dz10);
 978
 979             /* Update vectorial force */
 980             fix1             = _mm_add_ps(fix1,tx);
 981             fiy1             = _mm_add_ps(fiy1,ty);
 982             fiz1             = _mm_add_ps(fiz1,tz);
 983
 984             fjx0             = _mm_add_ps(fjx0,tx);
 985             fjy0             = _mm_add_ps(fjy0,ty);
 986             fjz0             = _mm_add_ps(fjz0,tz);
 987
 988             /**************************
 989              * CALCULATE INTERACTIONS *
 990              **************************/
 991
 992             r11              = _mm_mul_ps(rsq11,rinv11);
 993             r11              = _mm_andnot_ps(dummy_mask,r11);
 994
 995             /* EWALD ELECTROSTATICS */
 996
 997             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 998             ewrt             = _mm_mul_ps(r11,ewtabscale);
 999             ewitab           = _mm_cvttps_epi32(ewrt);
1000             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1001             ewitab           = _mm_slli_epi32(ewitab,2);
1002             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1003             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1004             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1005             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1006             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1007             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1008             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1009             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
1010             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1011
1012             /* Update potential sum for this i atom from the interaction with this j atom. */
1013             velec            = _mm_andnot_ps(dummy_mask,velec);
1014             velecsum         = _mm_add_ps(velecsum,velec);
1015
1016             fscal            = felec;
1017
1018             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1019
1020             /* Calculate temporary vectorial force */
1021             tx               = _mm_mul_ps(fscal,dx11);
1022             ty               = _mm_mul_ps(fscal,dy11);
1023             tz               = _mm_mul_ps(fscal,dz11);
1024
1025             /* Update vectorial force */
1026             fix1             = _mm_add_ps(fix1,tx);
1027             fiy1             = _mm_add_ps(fiy1,ty);
1028             fiz1             = _mm_add_ps(fiz1,tz);
1029
1030             fjx1             = _mm_add_ps(fjx1,tx);
1031             fjy1             = _mm_add_ps(fjy1,ty);
1032             fjz1             = _mm_add_ps(fjz1,tz);
1033
1034             /**************************
1035              * CALCULATE INTERACTIONS *
1036              **************************/
1037
1038             r12              = _mm_mul_ps(rsq12,rinv12);
1039             r12              = _mm_andnot_ps(dummy_mask,r12);
1040
1041             /* EWALD ELECTROSTATICS */
1042
1043             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1044             ewrt             = _mm_mul_ps(r12,ewtabscale);
1045             ewitab           = _mm_cvttps_epi32(ewrt);
1046             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1047             ewitab           = _mm_slli_epi32(ewitab,2);
1048             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1049             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1050             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1051             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1052             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1053             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1054             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1055             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
1056             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1057
1058             /* Update potential sum for this i atom from the interaction with this j atom. */
1059             velec            = _mm_andnot_ps(dummy_mask,velec);
1060             velecsum         = _mm_add_ps(velecsum,velec);
1061
1062             fscal            = felec;
1063
1064             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = _mm_mul_ps(fscal,dx12);
1068             ty               = _mm_mul_ps(fscal,dy12);
1069             tz               = _mm_mul_ps(fscal,dz12);
1070
1071             /* Update vectorial force */
1072             fix1             = _mm_add_ps(fix1,tx);
1073             fiy1             = _mm_add_ps(fiy1,ty);
1074             fiz1             = _mm_add_ps(fiz1,tz);
1075
1076             fjx2             = _mm_add_ps(fjx2,tx);
1077             fjy2             = _mm_add_ps(fjy2,ty);
1078             fjz2             = _mm_add_ps(fjz2,tz);
1079
1080             /**************************
1081              * CALCULATE INTERACTIONS *
1082              **************************/
1083
1084             r20              = _mm_mul_ps(rsq20,rinv20);
1085             r20              = _mm_andnot_ps(dummy_mask,r20);
1086
1087             /* EWALD ELECTROSTATICS */
1088
1089             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090             ewrt             = _mm_mul_ps(r20,ewtabscale);
1091             ewitab           = _mm_cvttps_epi32(ewrt);
1092             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1093             ewitab           = _mm_slli_epi32(ewitab,2);
1094             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1095             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1096             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1097             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1098             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1099             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1100             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1101             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1102             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1103
1104             /* Update potential sum for this i atom from the interaction with this j atom. */
1105             velec            = _mm_andnot_ps(dummy_mask,velec);
1106             velecsum         = _mm_add_ps(velecsum,velec);
1107
1108             fscal            = felec;
1109
1110             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1111
1112             /* Calculate temporary vectorial force */
1113             tx               = _mm_mul_ps(fscal,dx20);
1114             ty               = _mm_mul_ps(fscal,dy20);
1115             tz               = _mm_mul_ps(fscal,dz20);
1116
1117             /* Update vectorial force */
1118             fix2             = _mm_add_ps(fix2,tx);
1119             fiy2             = _mm_add_ps(fiy2,ty);
1120             fiz2             = _mm_add_ps(fiz2,tz);
1121
1122             fjx0             = _mm_add_ps(fjx0,tx);
1123             fjy0             = _mm_add_ps(fjy0,ty);
1124             fjz0             = _mm_add_ps(fjz0,tz);
1125
1126             /**************************
1127              * CALCULATE INTERACTIONS *
1128              **************************/
1129
1130             r21              = _mm_mul_ps(rsq21,rinv21);
1131             r21              = _mm_andnot_ps(dummy_mask,r21);
1132
1133             /* EWALD ELECTROSTATICS */
1134
1135             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136             ewrt             = _mm_mul_ps(r21,ewtabscale);
1137             ewitab           = _mm_cvttps_epi32(ewrt);
1138             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1139             ewitab           = _mm_slli_epi32(ewitab,2);
1140             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1141             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1142             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1143             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1144             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1145             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1146             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1147             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1148             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1149
1150             /* Update potential sum for this i atom from the interaction with this j atom. */
1151             velec            = _mm_andnot_ps(dummy_mask,velec);
1152             velecsum         = _mm_add_ps(velecsum,velec);
1153
1154             fscal            = felec;
1155
1156             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1157
1158             /* Calculate temporary vectorial force */
1159             tx               = _mm_mul_ps(fscal,dx21);
1160             ty               = _mm_mul_ps(fscal,dy21);
1161             tz               = _mm_mul_ps(fscal,dz21);
1162
1163             /* Update vectorial force */
1164             fix2             = _mm_add_ps(fix2,tx);
1165             fiy2             = _mm_add_ps(fiy2,ty);
1166             fiz2             = _mm_add_ps(fiz2,tz);
1167
1168             fjx1             = _mm_add_ps(fjx1,tx);
1169             fjy1             = _mm_add_ps(fjy1,ty);
1170             fjz1             = _mm_add_ps(fjz1,tz);
1171
1172             /**************************
1173              * CALCULATE INTERACTIONS *
1174              **************************/
1175
1176             r22              = _mm_mul_ps(rsq22,rinv22);
1177             r22              = _mm_andnot_ps(dummy_mask,r22);
1178
1179             /* EWALD ELECTROSTATICS */
1180
1181             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1182             ewrt             = _mm_mul_ps(r22,ewtabscale);
1183             ewitab           = _mm_cvttps_epi32(ewrt);
1184             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1185             ewitab           = _mm_slli_epi32(ewitab,2);
1186             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1187             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1188             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1189             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1190             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1191             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1192             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1193             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1194             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1195
1196             /* Update potential sum for this i atom from the interaction with this j atom. */
1197             velec            = _mm_andnot_ps(dummy_mask,velec);
1198             velecsum         = _mm_add_ps(velecsum,velec);
1199
1200             fscal            = felec;
1201
1202             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1203
1204             /* Calculate temporary vectorial force */
1205             tx               = _mm_mul_ps(fscal,dx22);
1206             ty               = _mm_mul_ps(fscal,dy22);
1207             tz               = _mm_mul_ps(fscal,dz22);
1208
1209             /* Update vectorial force */
1210             fix2             = _mm_add_ps(fix2,tx);
1211             fiy2             = _mm_add_ps(fiy2,ty);
1212             fiz2             = _mm_add_ps(fiz2,tz);
1213
1214             fjx2             = _mm_add_ps(fjx2,tx);
1215             fjy2             = _mm_add_ps(fjy2,ty);
1216             fjz2             = _mm_add_ps(fjz2,tz);
1217
1218             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1219             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1220             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1221             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1222
1223             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1224                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1225
1226             /* Inner loop uses 390 flops */
1227         }
1228
1229         /* End of innermost loop */
1230
1231         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1232                                               f+i_coord_offset,fshift+i_shift_offset);
1233
1234         ggid                        = gid[iidx];
1235         /* Update potential energies */
1236         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1237         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1238
1239         /* Increment number of inner iterations */
1240         inneriter                  += j_index_end - j_index_start;
1241
1242         /* Outer loop uses 20 flops */
1243     }
1244
1245     /* Increment number of outer iterations */
1246     outeriter        += nri;
1247
1248     /* Update outer/inner flops */
1249
1250     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*390);
1251 }
1252 /*
1253  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_sse2_single
1254  * Electrostatics interaction: Ewald
1255  * VdW interaction:            LennardJones
1256  * Geometry:                   Water3-Water3
1257  * Calculate force/pot:        Force
1258  */
1259 void
1260 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_sse2_single
1261                     (t_nblist                    * gmx_restrict       nlist,
1262                      rvec                        * gmx_restrict          xx,
1263                      rvec                        * gmx_restrict          ff,
1264                      struct t_forcerec           * gmx_restrict          fr,
1265                      t_mdatoms                   * gmx_restrict     mdatoms,
1266                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1267                      t_nrnb                      * gmx_restrict        nrnb)
1268 {
1269     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1270      * just 0 for non-waters.
1271      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1272      * jnr indices corresponding to data put in the four positions in the SIMD register.
1273      */
1274     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1275     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1276     int              jnrA,jnrB,jnrC,jnrD;
1277     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1278     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1279     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1280     real             rcutoff_scalar;
1281     real             *shiftvec,*fshift,*x,*f;
1282     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1283     real             scratch[4*DIM];
1284     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1285     int              vdwioffset0;
1286     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1287     int              vdwioffset1;
1288     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1289     int              vdwioffset2;
1290     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1291     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1292     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1293     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1294     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1295     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1296     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1297     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1298     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1299     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1300     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1301     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1302     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1303     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1304     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1305     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1306     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1307     real             *charge;
1308     int              nvdwtype;
1309     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1310     int              *vdwtype;
1311     real             *vdwparam;
1312     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1313     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1314     __m128i          ewitab;
1315     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1316     real             *ewtab;
1317     __m128           dummy_mask,cutoff_mask;
1318     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1319     __m128           one     = _mm_set1_ps(1.0);
1320     __m128           two     = _mm_set1_ps(2.0);
1321     x                = xx[0];
1322     f                = ff[0];
1323
1324     nri              = nlist->nri;
1325     iinr             = nlist->iinr;
1326     jindex           = nlist->jindex;
1327     jjnr             = nlist->jjnr;
1328     shiftidx         = nlist->shift;
1329     gid              = nlist->gid;
1330     shiftvec         = fr->shift_vec[0];
1331     fshift           = fr->fshift[0];
1332     facel            = _mm_set1_ps(fr->ic->epsfac);
1333     charge           = mdatoms->chargeA;
1334     nvdwtype         = fr->ntype;
1335     vdwparam         = fr->nbfp;
1336     vdwtype          = mdatoms->typeA;
1337
1338     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1339     ewtab            = fr->ic->tabq_coul_F;
1340     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1341     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1342
1343     /* Setup water-specific parameters */
1344     inr              = nlist->iinr[0];
1345     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1346     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1347     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1348     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1349
1350     jq0              = _mm_set1_ps(charge[inr+0]);
1351     jq1              = _mm_set1_ps(charge[inr+1]);
1352     jq2              = _mm_set1_ps(charge[inr+2]);
1353     vdwjidx0A        = 2*vdwtype[inr+0];
1354     qq00             = _mm_mul_ps(iq0,jq0);
1355     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1356     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1357     qq01             = _mm_mul_ps(iq0,jq1);
1358     qq02             = _mm_mul_ps(iq0,jq2);
1359     qq10             = _mm_mul_ps(iq1,jq0);
1360     qq11             = _mm_mul_ps(iq1,jq1);
1361     qq12             = _mm_mul_ps(iq1,jq2);
1362     qq20             = _mm_mul_ps(iq2,jq0);
1363     qq21             = _mm_mul_ps(iq2,jq1);
1364     qq22             = _mm_mul_ps(iq2,jq2);
1365
1366     /* Avoid stupid compiler warnings */
1367     jnrA = jnrB = jnrC = jnrD = 0;
1368     j_coord_offsetA = 0;
1369     j_coord_offsetB = 0;
1370     j_coord_offsetC = 0;
1371     j_coord_offsetD = 0;
1372
1373     outeriter        = 0;
1374     inneriter        = 0;
1375
1376     for(iidx=0;iidx<4*DIM;iidx++)
1377     {
1378         scratch[iidx] = 0.0;
1379     }
1380
1381     /* Start outer loop over neighborlists */
1382     for(iidx=0; iidx<nri; iidx++)
1383     {
1384         /* Load shift vector for this list */
1385         i_shift_offset   = DIM*shiftidx[iidx];
1386
1387         /* Load limits for loop over neighbors */
1388         j_index_start    = jindex[iidx];
1389         j_index_end      = jindex[iidx+1];
1390
1391         /* Get outer coordinate index */
1392         inr              = iinr[iidx];
1393         i_coord_offset   = DIM*inr;
1394
1395         /* Load i particle coords and add shift vector */
1396         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1397                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1398
1399         fix0             = _mm_setzero_ps();
1400         fiy0             = _mm_setzero_ps();
1401         fiz0             = _mm_setzero_ps();
1402         fix1             = _mm_setzero_ps();
1403         fiy1             = _mm_setzero_ps();
1404         fiz1             = _mm_setzero_ps();
1405         fix2             = _mm_setzero_ps();
1406         fiy2             = _mm_setzero_ps();
1407         fiz2             = _mm_setzero_ps();
1408
1409         /* Start inner kernel loop */
1410         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1411         {
1412
1413             /* Get j neighbor index, and coordinate index */
1414             jnrA             = jjnr[jidx];
1415             jnrB             = jjnr[jidx+1];
1416             jnrC             = jjnr[jidx+2];
1417             jnrD             = jjnr[jidx+3];
1418             j_coord_offsetA  = DIM*jnrA;
1419             j_coord_offsetB  = DIM*jnrB;
1420             j_coord_offsetC  = DIM*jnrC;
1421             j_coord_offsetD  = DIM*jnrD;
1422
1423             /* load j atom coordinates */
1424             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1425                                               x+j_coord_offsetC,x+j_coord_offsetD,
1426                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1427
1428             /* Calculate displacement vector */
1429             dx00             = _mm_sub_ps(ix0,jx0);
1430             dy00             = _mm_sub_ps(iy0,jy0);
1431             dz00             = _mm_sub_ps(iz0,jz0);
1432             dx01             = _mm_sub_ps(ix0,jx1);
1433             dy01             = _mm_sub_ps(iy0,jy1);
1434             dz01             = _mm_sub_ps(iz0,jz1);
1435             dx02             = _mm_sub_ps(ix0,jx2);
1436             dy02             = _mm_sub_ps(iy0,jy2);
1437             dz02             = _mm_sub_ps(iz0,jz2);
1438             dx10             = _mm_sub_ps(ix1,jx0);
1439             dy10             = _mm_sub_ps(iy1,jy0);
1440             dz10             = _mm_sub_ps(iz1,jz0);
1441             dx11             = _mm_sub_ps(ix1,jx1);
1442             dy11             = _mm_sub_ps(iy1,jy1);
1443             dz11             = _mm_sub_ps(iz1,jz1);
1444             dx12             = _mm_sub_ps(ix1,jx2);
1445             dy12             = _mm_sub_ps(iy1,jy2);
1446             dz12             = _mm_sub_ps(iz1,jz2);
1447             dx20             = _mm_sub_ps(ix2,jx0);
1448             dy20             = _mm_sub_ps(iy2,jy0);
1449             dz20             = _mm_sub_ps(iz2,jz0);
1450             dx21             = _mm_sub_ps(ix2,jx1);
1451             dy21             = _mm_sub_ps(iy2,jy1);
1452             dz21             = _mm_sub_ps(iz2,jz1);
1453             dx22             = _mm_sub_ps(ix2,jx2);
1454             dy22             = _mm_sub_ps(iy2,jy2);
1455             dz22             = _mm_sub_ps(iz2,jz2);
1456
1457             /* Calculate squared distance and things based on it */
1458             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1459             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1460             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1461             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1462             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1463             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1464             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1465             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1466             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1467
1468             rinv00           = sse2_invsqrt_f(rsq00);
1469             rinv01           = sse2_invsqrt_f(rsq01);
1470             rinv02           = sse2_invsqrt_f(rsq02);
1471             rinv10           = sse2_invsqrt_f(rsq10);
1472             rinv11           = sse2_invsqrt_f(rsq11);
1473             rinv12           = sse2_invsqrt_f(rsq12);
1474             rinv20           = sse2_invsqrt_f(rsq20);
1475             rinv21           = sse2_invsqrt_f(rsq21);
1476             rinv22           = sse2_invsqrt_f(rsq22);
1477
1478             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1479             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1480             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1481             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1482             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1483             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1484             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1485             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1486             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1487
1488             fjx0             = _mm_setzero_ps();
1489             fjy0             = _mm_setzero_ps();
1490             fjz0             = _mm_setzero_ps();
1491             fjx1             = _mm_setzero_ps();
1492             fjy1             = _mm_setzero_ps();
1493             fjz1             = _mm_setzero_ps();
1494             fjx2             = _mm_setzero_ps();
1495             fjy2             = _mm_setzero_ps();
1496             fjz2             = _mm_setzero_ps();
1497
1498             /**************************
1499              * CALCULATE INTERACTIONS *
1500              **************************/
1501
1502             r00              = _mm_mul_ps(rsq00,rinv00);
1503
1504             /* EWALD ELECTROSTATICS */
1505
1506             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1507             ewrt             = _mm_mul_ps(r00,ewtabscale);
1508             ewitab           = _mm_cvttps_epi32(ewrt);
1509             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1510             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1511                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1512                                          &ewtabF,&ewtabFn);
1513             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1514             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1515
1516             /* LENNARD-JONES DISPERSION/REPULSION */
1517
1518             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1519             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1520
1521             fscal            = _mm_add_ps(felec,fvdw);
1522
1523             /* Calculate temporary vectorial force */
1524             tx               = _mm_mul_ps(fscal,dx00);
1525             ty               = _mm_mul_ps(fscal,dy00);
1526             tz               = _mm_mul_ps(fscal,dz00);
1527
1528             /* Update vectorial force */
1529             fix0             = _mm_add_ps(fix0,tx);
1530             fiy0             = _mm_add_ps(fiy0,ty);
1531             fiz0             = _mm_add_ps(fiz0,tz);
1532
1533             fjx0             = _mm_add_ps(fjx0,tx);
1534             fjy0             = _mm_add_ps(fjy0,ty);
1535             fjz0             = _mm_add_ps(fjz0,tz);
1536
1537             /**************************
1538              * CALCULATE INTERACTIONS *
1539              **************************/
1540
1541             r01              = _mm_mul_ps(rsq01,rinv01);
1542
1543             /* EWALD ELECTROSTATICS */
1544
1545             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1546             ewrt             = _mm_mul_ps(r01,ewtabscale);
1547             ewitab           = _mm_cvttps_epi32(ewrt);
1548             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1549             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1550                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1551                                          &ewtabF,&ewtabFn);
1552             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1553             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1554
1555             fscal            = felec;
1556
1557             /* Calculate temporary vectorial force */
1558             tx               = _mm_mul_ps(fscal,dx01);
1559             ty               = _mm_mul_ps(fscal,dy01);
1560             tz               = _mm_mul_ps(fscal,dz01);
1561
1562             /* Update vectorial force */
1563             fix0             = _mm_add_ps(fix0,tx);
1564             fiy0             = _mm_add_ps(fiy0,ty);
1565             fiz0             = _mm_add_ps(fiz0,tz);
1566
1567             fjx1             = _mm_add_ps(fjx1,tx);
1568             fjy1             = _mm_add_ps(fjy1,ty);
1569             fjz1             = _mm_add_ps(fjz1,tz);
1570
1571             /**************************
1572              * CALCULATE INTERACTIONS *
1573              **************************/
1574
1575             r02              = _mm_mul_ps(rsq02,rinv02);
1576
1577             /* EWALD ELECTROSTATICS */
1578
1579             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1580             ewrt             = _mm_mul_ps(r02,ewtabscale);
1581             ewitab           = _mm_cvttps_epi32(ewrt);
1582             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1583             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1584                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1585                                          &ewtabF,&ewtabFn);
1586             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1587             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1588
1589             fscal            = felec;
1590
1591             /* Calculate temporary vectorial force */
1592             tx               = _mm_mul_ps(fscal,dx02);
1593             ty               = _mm_mul_ps(fscal,dy02);
1594             tz               = _mm_mul_ps(fscal,dz02);
1595
1596             /* Update vectorial force */
1597             fix0             = _mm_add_ps(fix0,tx);
1598             fiy0             = _mm_add_ps(fiy0,ty);
1599             fiz0             = _mm_add_ps(fiz0,tz);
1600
1601             fjx2             = _mm_add_ps(fjx2,tx);
1602             fjy2             = _mm_add_ps(fjy2,ty);
1603             fjz2             = _mm_add_ps(fjz2,tz);
1604
1605             /**************************
1606              * CALCULATE INTERACTIONS *
1607              **************************/
1608
1609             r10              = _mm_mul_ps(rsq10,rinv10);
1610
1611             /* EWALD ELECTROSTATICS */
1612
1613             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1614             ewrt             = _mm_mul_ps(r10,ewtabscale);
1615             ewitab           = _mm_cvttps_epi32(ewrt);
1616             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1617             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1618                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1619                                          &ewtabF,&ewtabFn);
1620             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1621             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1622
1623             fscal            = felec;
1624
1625             /* Calculate temporary vectorial force */
1626             tx               = _mm_mul_ps(fscal,dx10);
1627             ty               = _mm_mul_ps(fscal,dy10);
1628             tz               = _mm_mul_ps(fscal,dz10);
1629
1630             /* Update vectorial force */
1631             fix1             = _mm_add_ps(fix1,tx);
1632             fiy1             = _mm_add_ps(fiy1,ty);
1633             fiz1             = _mm_add_ps(fiz1,tz);
1634
1635             fjx0             = _mm_add_ps(fjx0,tx);
1636             fjy0             = _mm_add_ps(fjy0,ty);
1637             fjz0             = _mm_add_ps(fjz0,tz);
1638
1639             /**************************
1640              * CALCULATE INTERACTIONS *
1641              **************************/
1642
1643             r11              = _mm_mul_ps(rsq11,rinv11);
1644
1645             /* EWALD ELECTROSTATICS */
1646
1647             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1648             ewrt             = _mm_mul_ps(r11,ewtabscale);
1649             ewitab           = _mm_cvttps_epi32(ewrt);
1650             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1651             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1652                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1653                                          &ewtabF,&ewtabFn);
1654             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1655             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1656
1657             fscal            = felec;
1658
1659             /* Calculate temporary vectorial force */
1660             tx               = _mm_mul_ps(fscal,dx11);
1661             ty               = _mm_mul_ps(fscal,dy11);
1662             tz               = _mm_mul_ps(fscal,dz11);
1663
1664             /* Update vectorial force */
1665             fix1             = _mm_add_ps(fix1,tx);
1666             fiy1             = _mm_add_ps(fiy1,ty);
1667             fiz1             = _mm_add_ps(fiz1,tz);
1668
1669             fjx1             = _mm_add_ps(fjx1,tx);
1670             fjy1             = _mm_add_ps(fjy1,ty);
1671             fjz1             = _mm_add_ps(fjz1,tz);
1672
1673             /**************************
1674              * CALCULATE INTERACTIONS *
1675              **************************/
1676
1677             r12              = _mm_mul_ps(rsq12,rinv12);
1678
1679             /* EWALD ELECTROSTATICS */
1680
1681             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1682             ewrt             = _mm_mul_ps(r12,ewtabscale);
1683             ewitab           = _mm_cvttps_epi32(ewrt);
1684             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1685             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1686                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1687                                          &ewtabF,&ewtabFn);
1688             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1689             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1690
1691             fscal            = felec;
1692
1693             /* Calculate temporary vectorial force */
1694             tx               = _mm_mul_ps(fscal,dx12);
1695             ty               = _mm_mul_ps(fscal,dy12);
1696             tz               = _mm_mul_ps(fscal,dz12);
1697
1698             /* Update vectorial force */
1699             fix1             = _mm_add_ps(fix1,tx);
1700             fiy1             = _mm_add_ps(fiy1,ty);
1701             fiz1             = _mm_add_ps(fiz1,tz);
1702
1703             fjx2             = _mm_add_ps(fjx2,tx);
1704             fjy2             = _mm_add_ps(fjy2,ty);
1705             fjz2             = _mm_add_ps(fjz2,tz);
1706
1707             /**************************
1708              * CALCULATE INTERACTIONS *
1709              **************************/
1710
1711             r20              = _mm_mul_ps(rsq20,rinv20);
1712
1713             /* EWALD ELECTROSTATICS */
1714
1715             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1716             ewrt             = _mm_mul_ps(r20,ewtabscale);
1717             ewitab           = _mm_cvttps_epi32(ewrt);
1718             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1719             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1720                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1721                                          &ewtabF,&ewtabFn);
1722             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1723             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1724
1725             fscal            = felec;
1726
1727             /* Calculate temporary vectorial force */
1728             tx               = _mm_mul_ps(fscal,dx20);
1729             ty               = _mm_mul_ps(fscal,dy20);
1730             tz               = _mm_mul_ps(fscal,dz20);
1731
1732             /* Update vectorial force */
1733             fix2             = _mm_add_ps(fix2,tx);
1734             fiy2             = _mm_add_ps(fiy2,ty);
1735             fiz2             = _mm_add_ps(fiz2,tz);
1736
1737             fjx0             = _mm_add_ps(fjx0,tx);
1738             fjy0             = _mm_add_ps(fjy0,ty);
1739             fjz0             = _mm_add_ps(fjz0,tz);
1740
1741             /**************************
1742              * CALCULATE INTERACTIONS *
1743              **************************/
1744
1745             r21              = _mm_mul_ps(rsq21,rinv21);
1746
1747             /* EWALD ELECTROSTATICS */
1748
1749             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1750             ewrt             = _mm_mul_ps(r21,ewtabscale);
1751             ewitab           = _mm_cvttps_epi32(ewrt);
1752             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1753             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1754                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1755                                          &ewtabF,&ewtabFn);
1756             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1757             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1758
1759             fscal            = felec;
1760
1761             /* Calculate temporary vectorial force */
1762             tx               = _mm_mul_ps(fscal,dx21);
1763             ty               = _mm_mul_ps(fscal,dy21);
1764             tz               = _mm_mul_ps(fscal,dz21);
1765
1766             /* Update vectorial force */
1767             fix2             = _mm_add_ps(fix2,tx);
1768             fiy2             = _mm_add_ps(fiy2,ty);
1769             fiz2             = _mm_add_ps(fiz2,tz);
1770
1771             fjx1             = _mm_add_ps(fjx1,tx);
1772             fjy1             = _mm_add_ps(fjy1,ty);
1773             fjz1             = _mm_add_ps(fjz1,tz);
1774
1775             /**************************
1776              * CALCULATE INTERACTIONS *
1777              **************************/
1778
1779             r22              = _mm_mul_ps(rsq22,rinv22);
1780
1781             /* EWALD ELECTROSTATICS */
1782
1783             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1784             ewrt             = _mm_mul_ps(r22,ewtabscale);
1785             ewitab           = _mm_cvttps_epi32(ewrt);
1786             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1787             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1788                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1789                                          &ewtabF,&ewtabFn);
1790             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1791             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1792
1793             fscal            = felec;
1794
1795             /* Calculate temporary vectorial force */
1796             tx               = _mm_mul_ps(fscal,dx22);
1797             ty               = _mm_mul_ps(fscal,dy22);
1798             tz               = _mm_mul_ps(fscal,dz22);
1799
1800             /* Update vectorial force */
1801             fix2             = _mm_add_ps(fix2,tx);
1802             fiy2             = _mm_add_ps(fiy2,ty);
1803             fiz2             = _mm_add_ps(fiz2,tz);
1804
1805             fjx2             = _mm_add_ps(fjx2,tx);
1806             fjy2             = _mm_add_ps(fjy2,ty);
1807             fjz2             = _mm_add_ps(fjz2,tz);
1808
1809             fjptrA             = f+j_coord_offsetA;
1810             fjptrB             = f+j_coord_offsetB;
1811             fjptrC             = f+j_coord_offsetC;
1812             fjptrD             = f+j_coord_offsetD;
1813
1814             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1815                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1816
1817             /* Inner loop uses 331 flops */
1818         }
1819
1820         if(jidx<j_index_end)
1821         {
1822
1823             /* Get j neighbor index, and coordinate index */
1824             jnrlistA         = jjnr[jidx];
1825             jnrlistB         = jjnr[jidx+1];
1826             jnrlistC         = jjnr[jidx+2];
1827             jnrlistD         = jjnr[jidx+3];
1828             /* Sign of each element will be negative for non-real atoms.
1829              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1830              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1831              */
1832             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1833             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1834             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1835             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1836             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1837             j_coord_offsetA  = DIM*jnrA;
1838             j_coord_offsetB  = DIM*jnrB;
1839             j_coord_offsetC  = DIM*jnrC;
1840             j_coord_offsetD  = DIM*jnrD;
1841
1842             /* load j atom coordinates */
1843             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1844                                               x+j_coord_offsetC,x+j_coord_offsetD,
1845                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1846
1847             /* Calculate displacement vector */
1848             dx00             = _mm_sub_ps(ix0,jx0);
1849             dy00             = _mm_sub_ps(iy0,jy0);
1850             dz00             = _mm_sub_ps(iz0,jz0);
1851             dx01             = _mm_sub_ps(ix0,jx1);
1852             dy01             = _mm_sub_ps(iy0,jy1);
1853             dz01             = _mm_sub_ps(iz0,jz1);
1854             dx02             = _mm_sub_ps(ix0,jx2);
1855             dy02             = _mm_sub_ps(iy0,jy2);
1856             dz02             = _mm_sub_ps(iz0,jz2);
1857             dx10             = _mm_sub_ps(ix1,jx0);
1858             dy10             = _mm_sub_ps(iy1,jy0);
1859             dz10             = _mm_sub_ps(iz1,jz0);
1860             dx11             = _mm_sub_ps(ix1,jx1);
1861             dy11             = _mm_sub_ps(iy1,jy1);
1862             dz11             = _mm_sub_ps(iz1,jz1);
1863             dx12             = _mm_sub_ps(ix1,jx2);
1864             dy12             = _mm_sub_ps(iy1,jy2);
1865             dz12             = _mm_sub_ps(iz1,jz2);
1866             dx20             = _mm_sub_ps(ix2,jx0);
1867             dy20             = _mm_sub_ps(iy2,jy0);
1868             dz20             = _mm_sub_ps(iz2,jz0);
1869             dx21             = _mm_sub_ps(ix2,jx1);
1870             dy21             = _mm_sub_ps(iy2,jy1);
1871             dz21             = _mm_sub_ps(iz2,jz1);
1872             dx22             = _mm_sub_ps(ix2,jx2);
1873             dy22             = _mm_sub_ps(iy2,jy2);
1874             dz22             = _mm_sub_ps(iz2,jz2);
1875
1876             /* Calculate squared distance and things based on it */
1877             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1878             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1879             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1880             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1881             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1882             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1883             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1884             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1885             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1886
1887             rinv00           = sse2_invsqrt_f(rsq00);
1888             rinv01           = sse2_invsqrt_f(rsq01);
1889             rinv02           = sse2_invsqrt_f(rsq02);
1890             rinv10           = sse2_invsqrt_f(rsq10);
1891             rinv11           = sse2_invsqrt_f(rsq11);
1892             rinv12           = sse2_invsqrt_f(rsq12);
1893             rinv20           = sse2_invsqrt_f(rsq20);
1894             rinv21           = sse2_invsqrt_f(rsq21);
1895             rinv22           = sse2_invsqrt_f(rsq22);
1896
1897             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1898             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1899             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1900             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1901             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1902             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1903             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1904             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1905             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1906
1907             fjx0             = _mm_setzero_ps();
1908             fjy0             = _mm_setzero_ps();
1909             fjz0             = _mm_setzero_ps();
1910             fjx1             = _mm_setzero_ps();
1911             fjy1             = _mm_setzero_ps();
1912             fjz1             = _mm_setzero_ps();
1913             fjx2             = _mm_setzero_ps();
1914             fjy2             = _mm_setzero_ps();
1915             fjz2             = _mm_setzero_ps();
1916
1917             /**************************
1918              * CALCULATE INTERACTIONS *
1919              **************************/
1920
1921             r00              = _mm_mul_ps(rsq00,rinv00);
1922             r00              = _mm_andnot_ps(dummy_mask,r00);
1923
1924             /* EWALD ELECTROSTATICS */
1925
1926             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1927             ewrt             = _mm_mul_ps(r00,ewtabscale);
1928             ewitab           = _mm_cvttps_epi32(ewrt);
1929             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1930             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1931                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1932                                          &ewtabF,&ewtabFn);
1933             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1934             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1935
1936             /* LENNARD-JONES DISPERSION/REPULSION */
1937
1938             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1939             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1940
1941             fscal            = _mm_add_ps(felec,fvdw);
1942
1943             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1944
1945             /* Calculate temporary vectorial force */
1946             tx               = _mm_mul_ps(fscal,dx00);
1947             ty               = _mm_mul_ps(fscal,dy00);
1948             tz               = _mm_mul_ps(fscal,dz00);
1949
1950             /* Update vectorial force */
1951             fix0             = _mm_add_ps(fix0,tx);
1952             fiy0             = _mm_add_ps(fiy0,ty);
1953             fiz0             = _mm_add_ps(fiz0,tz);
1954
1955             fjx0             = _mm_add_ps(fjx0,tx);
1956             fjy0             = _mm_add_ps(fjy0,ty);
1957             fjz0             = _mm_add_ps(fjz0,tz);
1958
1959             /**************************
1960              * CALCULATE INTERACTIONS *
1961              **************************/
1962
1963             r01              = _mm_mul_ps(rsq01,rinv01);
1964             r01              = _mm_andnot_ps(dummy_mask,r01);
1965
1966             /* EWALD ELECTROSTATICS */
1967
1968             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1969             ewrt             = _mm_mul_ps(r01,ewtabscale);
1970             ewitab           = _mm_cvttps_epi32(ewrt);
1971             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1972             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1973                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1974                                          &ewtabF,&ewtabFn);
1975             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1976             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1977
1978             fscal            = felec;
1979
1980             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1981
1982             /* Calculate temporary vectorial force */
1983             tx               = _mm_mul_ps(fscal,dx01);
1984             ty               = _mm_mul_ps(fscal,dy01);
1985             tz               = _mm_mul_ps(fscal,dz01);
1986
1987             /* Update vectorial force */
1988             fix0             = _mm_add_ps(fix0,tx);
1989             fiy0             = _mm_add_ps(fiy0,ty);
1990             fiz0             = _mm_add_ps(fiz0,tz);
1991
1992             fjx1             = _mm_add_ps(fjx1,tx);
1993             fjy1             = _mm_add_ps(fjy1,ty);
1994             fjz1             = _mm_add_ps(fjz1,tz);
1995
1996             /**************************
1997              * CALCULATE INTERACTIONS *
1998              **************************/
1999
2000             r02              = _mm_mul_ps(rsq02,rinv02);
2001             r02              = _mm_andnot_ps(dummy_mask,r02);
2002
2003             /* EWALD ELECTROSTATICS */
2004
2005             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2006             ewrt             = _mm_mul_ps(r02,ewtabscale);
2007             ewitab           = _mm_cvttps_epi32(ewrt);
2008             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2009             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2010                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2011                                          &ewtabF,&ewtabFn);
2012             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2013             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2014
2015             fscal            = felec;
2016
2017             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2018
2019             /* Calculate temporary vectorial force */
2020             tx               = _mm_mul_ps(fscal,dx02);
2021             ty               = _mm_mul_ps(fscal,dy02);
2022             tz               = _mm_mul_ps(fscal,dz02);
2023
2024             /* Update vectorial force */
2025             fix0             = _mm_add_ps(fix0,tx);
2026             fiy0             = _mm_add_ps(fiy0,ty);
2027             fiz0             = _mm_add_ps(fiz0,tz);
2028
2029             fjx2             = _mm_add_ps(fjx2,tx);
2030             fjy2             = _mm_add_ps(fjy2,ty);
2031             fjz2             = _mm_add_ps(fjz2,tz);
2032
2033             /**************************
2034              * CALCULATE INTERACTIONS *
2035              **************************/
2036
2037             r10              = _mm_mul_ps(rsq10,rinv10);
2038             r10              = _mm_andnot_ps(dummy_mask,r10);
2039
2040             /* EWALD ELECTROSTATICS */
2041
2042             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2043             ewrt             = _mm_mul_ps(r10,ewtabscale);
2044             ewitab           = _mm_cvttps_epi32(ewrt);
2045             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2046             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2047                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2048                                          &ewtabF,&ewtabFn);
2049             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2050             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2051
2052             fscal            = felec;
2053
2054             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2055
2056             /* Calculate temporary vectorial force */
2057             tx               = _mm_mul_ps(fscal,dx10);
2058             ty               = _mm_mul_ps(fscal,dy10);
2059             tz               = _mm_mul_ps(fscal,dz10);
2060
2061             /* Update vectorial force */
2062             fix1             = _mm_add_ps(fix1,tx);
2063             fiy1             = _mm_add_ps(fiy1,ty);
2064             fiz1             = _mm_add_ps(fiz1,tz);
2065
2066             fjx0             = _mm_add_ps(fjx0,tx);
2067             fjy0             = _mm_add_ps(fjy0,ty);
2068             fjz0             = _mm_add_ps(fjz0,tz);
2069
2070             /**************************
2071              * CALCULATE INTERACTIONS *
2072              **************************/
2073
2074             r11              = _mm_mul_ps(rsq11,rinv11);
2075             r11              = _mm_andnot_ps(dummy_mask,r11);
2076
2077             /* EWALD ELECTROSTATICS */
2078
2079             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2080             ewrt             = _mm_mul_ps(r11,ewtabscale);
2081             ewitab           = _mm_cvttps_epi32(ewrt);
2082             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2083             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2084                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2085                                          &ewtabF,&ewtabFn);
2086             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2087             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2088
2089             fscal            = felec;
2090
2091             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2092
2093             /* Calculate temporary vectorial force */
2094             tx               = _mm_mul_ps(fscal,dx11);
2095             ty               = _mm_mul_ps(fscal,dy11);
2096             tz               = _mm_mul_ps(fscal,dz11);
2097
2098             /* Update vectorial force */
2099             fix1             = _mm_add_ps(fix1,tx);
2100             fiy1             = _mm_add_ps(fiy1,ty);
2101             fiz1             = _mm_add_ps(fiz1,tz);
2102
2103             fjx1             = _mm_add_ps(fjx1,tx);
2104             fjy1             = _mm_add_ps(fjy1,ty);
2105             fjz1             = _mm_add_ps(fjz1,tz);
2106
2107             /**************************
2108              * CALCULATE INTERACTIONS *
2109              **************************/
2110
2111             r12              = _mm_mul_ps(rsq12,rinv12);
2112             r12              = _mm_andnot_ps(dummy_mask,r12);
2113
2114             /* EWALD ELECTROSTATICS */
2115
2116             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2117             ewrt             = _mm_mul_ps(r12,ewtabscale);
2118             ewitab           = _mm_cvttps_epi32(ewrt);
2119             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2120             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2121                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2122                                          &ewtabF,&ewtabFn);
2123             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2124             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2125
2126             fscal            = felec;
2127
2128             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2129
2130             /* Calculate temporary vectorial force */
2131             tx               = _mm_mul_ps(fscal,dx12);
2132             ty               = _mm_mul_ps(fscal,dy12);
2133             tz               = _mm_mul_ps(fscal,dz12);
2134
2135             /* Update vectorial force */
2136             fix1             = _mm_add_ps(fix1,tx);
2137             fiy1             = _mm_add_ps(fiy1,ty);
2138             fiz1             = _mm_add_ps(fiz1,tz);
2139
2140             fjx2             = _mm_add_ps(fjx2,tx);
2141             fjy2             = _mm_add_ps(fjy2,ty);
2142             fjz2             = _mm_add_ps(fjz2,tz);
2143
2144             /**************************
2145              * CALCULATE INTERACTIONS *
2146              **************************/
2147
2148             r20              = _mm_mul_ps(rsq20,rinv20);
2149             r20              = _mm_andnot_ps(dummy_mask,r20);
2150
2151             /* EWALD ELECTROSTATICS */
2152
2153             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2154             ewrt             = _mm_mul_ps(r20,ewtabscale);
2155             ewitab           = _mm_cvttps_epi32(ewrt);
2156             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2157             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2158                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2159                                          &ewtabF,&ewtabFn);
2160             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2161             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2162
2163             fscal            = felec;
2164
2165             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2166
2167             /* Calculate temporary vectorial force */
2168             tx               = _mm_mul_ps(fscal,dx20);
2169             ty               = _mm_mul_ps(fscal,dy20);
2170             tz               = _mm_mul_ps(fscal,dz20);
2171
2172             /* Update vectorial force */
2173             fix2             = _mm_add_ps(fix2,tx);
2174             fiy2             = _mm_add_ps(fiy2,ty);
2175             fiz2             = _mm_add_ps(fiz2,tz);
2176
2177             fjx0             = _mm_add_ps(fjx0,tx);
2178             fjy0             = _mm_add_ps(fjy0,ty);
2179             fjz0             = _mm_add_ps(fjz0,tz);
2180
2181             /**************************
2182              * CALCULATE INTERACTIONS *
2183              **************************/
2184
2185             r21              = _mm_mul_ps(rsq21,rinv21);
2186             r21              = _mm_andnot_ps(dummy_mask,r21);
2187
2188             /* EWALD ELECTROSTATICS */
2189
2190             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2191             ewrt             = _mm_mul_ps(r21,ewtabscale);
2192             ewitab           = _mm_cvttps_epi32(ewrt);
2193             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2194             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2195                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2196                                          &ewtabF,&ewtabFn);
2197             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2198             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2199
2200             fscal            = felec;
2201
2202             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2203
2204             /* Calculate temporary vectorial force */
2205             tx               = _mm_mul_ps(fscal,dx21);
2206             ty               = _mm_mul_ps(fscal,dy21);
2207             tz               = _mm_mul_ps(fscal,dz21);
2208
2209             /* Update vectorial force */
2210             fix2             = _mm_add_ps(fix2,tx);
2211             fiy2             = _mm_add_ps(fiy2,ty);
2212             fiz2             = _mm_add_ps(fiz2,tz);
2213
2214             fjx1             = _mm_add_ps(fjx1,tx);
2215             fjy1             = _mm_add_ps(fjy1,ty);
2216             fjz1             = _mm_add_ps(fjz1,tz);
2217
2218             /**************************
2219              * CALCULATE INTERACTIONS *
2220              **************************/
2221
2222             r22              = _mm_mul_ps(rsq22,rinv22);
2223             r22              = _mm_andnot_ps(dummy_mask,r22);
2224
2225             /* EWALD ELECTROSTATICS */
2226
2227             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2228             ewrt             = _mm_mul_ps(r22,ewtabscale);
2229             ewitab           = _mm_cvttps_epi32(ewrt);
2230             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2231             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2232                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2233                                          &ewtabF,&ewtabFn);
2234             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2235             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2236
2237             fscal            = felec;
2238
2239             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2240
2241             /* Calculate temporary vectorial force */
2242             tx               = _mm_mul_ps(fscal,dx22);
2243             ty               = _mm_mul_ps(fscal,dy22);
2244             tz               = _mm_mul_ps(fscal,dz22);
2245
2246             /* Update vectorial force */
2247             fix2             = _mm_add_ps(fix2,tx);
2248             fiy2             = _mm_add_ps(fiy2,ty);
2249             fiz2             = _mm_add_ps(fiz2,tz);
2250
2251             fjx2             = _mm_add_ps(fjx2,tx);
2252             fjy2             = _mm_add_ps(fjy2,ty);
2253             fjz2             = _mm_add_ps(fjz2,tz);
2254
2255             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2256             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2257             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2258             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2259
2260             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2261                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2262
2263             /* Inner loop uses 340 flops */
2264         }
2265
2266         /* End of innermost loop */
2267
2268         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2269                                               f+i_coord_offset,fshift+i_shift_offset);
2270
2271         /* Increment number of inner iterations */
2272         inneriter                  += j_index_end - j_index_start;
2273
2274         /* Outer loop uses 18 flops */
2275     }
2276
2277     /* Increment number of outer iterations */
2278     outeriter        += nri;
2279
2280     /* Update outer/inner flops */
2281
2282     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*340);
2283 }