src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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 sse4_1_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sse4_1_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sse4_1_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 113     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 114     __m128i          ewitab;
 115     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 116     real             *ewtab;
 117     __m128           dummy_mask,cutoff_mask;
 118     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 119     __m128           one     = _mm_set1_ps(1.0);
 120     __m128           two     = _mm_set1_ps(2.0);
 121     x                = xx[0];
 122     f                = ff[0];
 123
 124     nri              = nlist->nri;
 125     iinr             = nlist->iinr;
 126     jindex           = nlist->jindex;
 127     jjnr             = nlist->jjnr;
 128     shiftidx         = nlist->shift;
 129     gid              = nlist->gid;
 130     shiftvec         = fr->shift_vec[0];
 131     fshift           = fr->fshift[0];
 132     facel            = _mm_set1_ps(fr->epsfac);
 133     charge           = mdatoms->chargeA;
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 139     ewtab            = fr->ic->tabq_coul_FDV0;
 140     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 141     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 146     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 147     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     jq0              = _mm_set1_ps(charge[inr+0]);
 151     jq1              = _mm_set1_ps(charge[inr+1]);
 152     jq2              = _mm_set1_ps(charge[inr+2]);
 153     vdwjidx0A        = 2*vdwtype[inr+0];
 154     qq00             = _mm_mul_ps(iq0,jq0);
 155     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 156     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 157     qq01             = _mm_mul_ps(iq0,jq1);
 158     qq02             = _mm_mul_ps(iq0,jq2);
 159     qq10             = _mm_mul_ps(iq1,jq0);
 160     qq11             = _mm_mul_ps(iq1,jq1);
 161     qq12             = _mm_mul_ps(iq1,jq2);
 162     qq20             = _mm_mul_ps(iq2,jq0);
 163     qq21             = _mm_mul_ps(iq2,jq1);
 164     qq22             = _mm_mul_ps(iq2,jq2);
 165
 166     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 167     rcutoff_scalar   = fr->rcoulomb;
 168     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 169     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 170
 171     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 172     rvdw             = _mm_set1_ps(fr->rvdw);
 173
 174     /* Avoid stupid compiler warnings */
 175     jnrA = jnrB = jnrC = jnrD = 0;
 176     j_coord_offsetA = 0;
 177     j_coord_offsetB = 0;
 178     j_coord_offsetC = 0;
 179     j_coord_offsetD = 0;
 180
 181     outeriter        = 0;
 182     inneriter        = 0;
 183
 184     for(iidx=0;iidx<4*DIM;iidx++)
 185     {
 186         scratch[iidx] = 0.0;
 187     }
 188
 189     /* Start outer loop over neighborlists */
 190     for(iidx=0; iidx<nri; iidx++)
 191     {
 192         /* Load shift vector for this list */
 193         i_shift_offset   = DIM*shiftidx[iidx];
 194
 195         /* Load limits for loop over neighbors */
 196         j_index_start    = jindex[iidx];
 197         j_index_end      = jindex[iidx+1];
 198
 199         /* Get outer coordinate index */
 200         inr              = iinr[iidx];
 201         i_coord_offset   = DIM*inr;
 202
 203         /* Load i particle coords and add shift vector */
 204         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 205                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 206
 207         fix0             = _mm_setzero_ps();
 208         fiy0             = _mm_setzero_ps();
 209         fiz0             = _mm_setzero_ps();
 210         fix1             = _mm_setzero_ps();
 211         fiy1             = _mm_setzero_ps();
 212         fiz1             = _mm_setzero_ps();
 213         fix2             = _mm_setzero_ps();
 214         fiy2             = _mm_setzero_ps();
 215         fiz2             = _mm_setzero_ps();
 216
 217         /* Reset potential sums */
 218         velecsum         = _mm_setzero_ps();
 219         vvdwsum          = _mm_setzero_ps();
 220
 221         /* Start inner kernel loop */
 222         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 223         {
 224
 225             /* Get j neighbor index, and coordinate index */
 226             jnrA             = jjnr[jidx];
 227             jnrB             = jjnr[jidx+1];
 228             jnrC             = jjnr[jidx+2];
 229             jnrD             = jjnr[jidx+3];
 230             j_coord_offsetA  = DIM*jnrA;
 231             j_coord_offsetB  = DIM*jnrB;
 232             j_coord_offsetC  = DIM*jnrC;
 233             j_coord_offsetD  = DIM*jnrD;
 234
 235             /* load j atom coordinates */
 236             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 237                                               x+j_coord_offsetC,x+j_coord_offsetD,
 238                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 239
 240             /* Calculate displacement vector */
 241             dx00             = _mm_sub_ps(ix0,jx0);
 242             dy00             = _mm_sub_ps(iy0,jy0);
 243             dz00             = _mm_sub_ps(iz0,jz0);
 244             dx01             = _mm_sub_ps(ix0,jx1);
 245             dy01             = _mm_sub_ps(iy0,jy1);
 246             dz01             = _mm_sub_ps(iz0,jz1);
 247             dx02             = _mm_sub_ps(ix0,jx2);
 248             dy02             = _mm_sub_ps(iy0,jy2);
 249             dz02             = _mm_sub_ps(iz0,jz2);
 250             dx10             = _mm_sub_ps(ix1,jx0);
 251             dy10             = _mm_sub_ps(iy1,jy0);
 252             dz10             = _mm_sub_ps(iz1,jz0);
 253             dx11             = _mm_sub_ps(ix1,jx1);
 254             dy11             = _mm_sub_ps(iy1,jy1);
 255             dz11             = _mm_sub_ps(iz1,jz1);
 256             dx12             = _mm_sub_ps(ix1,jx2);
 257             dy12             = _mm_sub_ps(iy1,jy2);
 258             dz12             = _mm_sub_ps(iz1,jz2);
 259             dx20             = _mm_sub_ps(ix2,jx0);
 260             dy20             = _mm_sub_ps(iy2,jy0);
 261             dz20             = _mm_sub_ps(iz2,jz0);
 262             dx21             = _mm_sub_ps(ix2,jx1);
 263             dy21             = _mm_sub_ps(iy2,jy1);
 264             dz21             = _mm_sub_ps(iz2,jz1);
 265             dx22             = _mm_sub_ps(ix2,jx2);
 266             dy22             = _mm_sub_ps(iy2,jy2);
 267             dz22             = _mm_sub_ps(iz2,jz2);
 268
 269             /* Calculate squared distance and things based on it */
 270             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 271             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 272             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 273             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 274             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 275             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 276             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 277             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 278             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 279
 280             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 281             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 282             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 283             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 284             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 285             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 286             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 287             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 288             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 289
 290             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 291             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 292             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 293             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 294             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 295             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 296             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 297             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 298             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 299
 300             fjx0             = _mm_setzero_ps();
 301             fjy0             = _mm_setzero_ps();
 302             fjz0             = _mm_setzero_ps();
 303             fjx1             = _mm_setzero_ps();
 304             fjy1             = _mm_setzero_ps();
 305             fjz1             = _mm_setzero_ps();
 306             fjx2             = _mm_setzero_ps();
 307             fjy2             = _mm_setzero_ps();
 308             fjz2             = _mm_setzero_ps();
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             if (gmx_mm_any_lt(rsq00,rcutoff2))
 315             {
 316
 317             r00              = _mm_mul_ps(rsq00,rinv00);
 318
 319             /* EWALD ELECTROSTATICS */
 320
 321             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 322             ewrt             = _mm_mul_ps(r00,ewtabscale);
 323             ewitab           = _mm_cvttps_epi32(ewrt);
 324             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 325             ewitab           = _mm_slli_epi32(ewitab,2);
 326             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 327             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 328             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 329             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 330             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 331             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 332             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 333             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
 334             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 335
 336             /* LENNARD-JONES DISPERSION/REPULSION */
 337
 338             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 339             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 340             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 341             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 342                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 343             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 344
 345             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 346
 347             /* Update potential sum for this i atom from the interaction with this j atom. */
 348             velec            = _mm_and_ps(velec,cutoff_mask);
 349             velecsum         = _mm_add_ps(velecsum,velec);
 350             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 351             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 352
 353             fscal            = _mm_add_ps(felec,fvdw);
 354
 355             fscal            = _mm_and_ps(fscal,cutoff_mask);
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = _mm_mul_ps(fscal,dx00);
 359             ty               = _mm_mul_ps(fscal,dy00);
 360             tz               = _mm_mul_ps(fscal,dz00);
 361
 362             /* Update vectorial force */
 363             fix0             = _mm_add_ps(fix0,tx);
 364             fiy0             = _mm_add_ps(fiy0,ty);
 365             fiz0             = _mm_add_ps(fiz0,tz);
 366
 367             fjx0             = _mm_add_ps(fjx0,tx);
 368             fjy0             = _mm_add_ps(fjy0,ty);
 369             fjz0             = _mm_add_ps(fjz0,tz);
 370
 371             }
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             if (gmx_mm_any_lt(rsq01,rcutoff2))
 378             {
 379
 380             r01              = _mm_mul_ps(rsq01,rinv01);
 381
 382             /* EWALD ELECTROSTATICS */
 383
 384             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 385             ewrt             = _mm_mul_ps(r01,ewtabscale);
 386             ewitab           = _mm_cvttps_epi32(ewrt);
 387             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 388             ewitab           = _mm_slli_epi32(ewitab,2);
 389             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 390             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 391             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 392             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 393             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 394             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 395             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 396             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
 397             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
 398
 399             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 400
 401             /* Update potential sum for this i atom from the interaction with this j atom. */
 402             velec            = _mm_and_ps(velec,cutoff_mask);
 403             velecsum         = _mm_add_ps(velecsum,velec);
 404
 405             fscal            = felec;
 406
 407             fscal            = _mm_and_ps(fscal,cutoff_mask);
 408
 409             /* Calculate temporary vectorial force */
 410             tx               = _mm_mul_ps(fscal,dx01);
 411             ty               = _mm_mul_ps(fscal,dy01);
 412             tz               = _mm_mul_ps(fscal,dz01);
 413
 414             /* Update vectorial force */
 415             fix0             = _mm_add_ps(fix0,tx);
 416             fiy0             = _mm_add_ps(fiy0,ty);
 417             fiz0             = _mm_add_ps(fiz0,tz);
 418
 419             fjx1             = _mm_add_ps(fjx1,tx);
 420             fjy1             = _mm_add_ps(fjy1,ty);
 421             fjz1             = _mm_add_ps(fjz1,tz);
 422
 423             }
 424
 425             /**************************
 426              * CALCULATE INTERACTIONS *
 427              **************************/
 428
 429             if (gmx_mm_any_lt(rsq02,rcutoff2))
 430             {
 431
 432             r02              = _mm_mul_ps(rsq02,rinv02);
 433
 434             /* EWALD ELECTROSTATICS */
 435
 436             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 437             ewrt             = _mm_mul_ps(r02,ewtabscale);
 438             ewitab           = _mm_cvttps_epi32(ewrt);
 439             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 440             ewitab           = _mm_slli_epi32(ewitab,2);
 441             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 442             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 443             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 444             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 445             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 446             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 447             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 448             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
 449             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
 450
 451             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 452
 453             /* Update potential sum for this i atom from the interaction with this j atom. */
 454             velec            = _mm_and_ps(velec,cutoff_mask);
 455             velecsum         = _mm_add_ps(velecsum,velec);
 456
 457             fscal            = felec;
 458
 459             fscal            = _mm_and_ps(fscal,cutoff_mask);
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = _mm_mul_ps(fscal,dx02);
 463             ty               = _mm_mul_ps(fscal,dy02);
 464             tz               = _mm_mul_ps(fscal,dz02);
 465
 466             /* Update vectorial force */
 467             fix0             = _mm_add_ps(fix0,tx);
 468             fiy0             = _mm_add_ps(fiy0,ty);
 469             fiz0             = _mm_add_ps(fiz0,tz);
 470
 471             fjx2             = _mm_add_ps(fjx2,tx);
 472             fjy2             = _mm_add_ps(fjy2,ty);
 473             fjz2             = _mm_add_ps(fjz2,tz);
 474
 475             }
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             if (gmx_mm_any_lt(rsq10,rcutoff2))
 482             {
 483
 484             r10              = _mm_mul_ps(rsq10,rinv10);
 485
 486             /* EWALD ELECTROSTATICS */
 487
 488             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 489             ewrt             = _mm_mul_ps(r10,ewtabscale);
 490             ewitab           = _mm_cvttps_epi32(ewrt);
 491             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 492             ewitab           = _mm_slli_epi32(ewitab,2);
 493             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 494             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 495             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 496             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 497             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 498             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 499             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 500             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
 501             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 502
 503             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velec            = _mm_and_ps(velec,cutoff_mask);
 507             velecsum         = _mm_add_ps(velecsum,velec);
 508
 509             fscal            = felec;
 510
 511             fscal            = _mm_and_ps(fscal,cutoff_mask);
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = _mm_mul_ps(fscal,dx10);
 515             ty               = _mm_mul_ps(fscal,dy10);
 516             tz               = _mm_mul_ps(fscal,dz10);
 517
 518             /* Update vectorial force */
 519             fix1             = _mm_add_ps(fix1,tx);
 520             fiy1             = _mm_add_ps(fiy1,ty);
 521             fiz1             = _mm_add_ps(fiz1,tz);
 522
 523             fjx0             = _mm_add_ps(fjx0,tx);
 524             fjy0             = _mm_add_ps(fjy0,ty);
 525             fjz0             = _mm_add_ps(fjz0,tz);
 526
 527             }
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             if (gmx_mm_any_lt(rsq11,rcutoff2))
 534             {
 535
 536             r11              = _mm_mul_ps(rsq11,rinv11);
 537
 538             /* EWALD ELECTROSTATICS */
 539
 540             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 541             ewrt             = _mm_mul_ps(r11,ewtabscale);
 542             ewitab           = _mm_cvttps_epi32(ewrt);
 543             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 544             ewitab           = _mm_slli_epi32(ewitab,2);
 545             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 546             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 547             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 548             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 549             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 550             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 551             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 552             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
 553             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 554
 555             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 556
 557             /* Update potential sum for this i atom from the interaction with this j atom. */
 558             velec            = _mm_and_ps(velec,cutoff_mask);
 559             velecsum         = _mm_add_ps(velecsum,velec);
 560
 561             fscal            = felec;
 562
 563             fscal            = _mm_and_ps(fscal,cutoff_mask);
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = _mm_mul_ps(fscal,dx11);
 567             ty               = _mm_mul_ps(fscal,dy11);
 568             tz               = _mm_mul_ps(fscal,dz11);
 569
 570             /* Update vectorial force */
 571             fix1             = _mm_add_ps(fix1,tx);
 572             fiy1             = _mm_add_ps(fiy1,ty);
 573             fiz1             = _mm_add_ps(fiz1,tz);
 574
 575             fjx1             = _mm_add_ps(fjx1,tx);
 576             fjy1             = _mm_add_ps(fjy1,ty);
 577             fjz1             = _mm_add_ps(fjz1,tz);
 578
 579             }
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             if (gmx_mm_any_lt(rsq12,rcutoff2))
 586             {
 587
 588             r12              = _mm_mul_ps(rsq12,rinv12);
 589
 590             /* EWALD ELECTROSTATICS */
 591
 592             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 593             ewrt             = _mm_mul_ps(r12,ewtabscale);
 594             ewitab           = _mm_cvttps_epi32(ewrt);
 595             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 596             ewitab           = _mm_slli_epi32(ewitab,2);
 597             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 598             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 599             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 600             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 601             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 602             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 603             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 604             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
 605             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 606
 607             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 608
 609             /* Update potential sum for this i atom from the interaction with this j atom. */
 610             velec            = _mm_and_ps(velec,cutoff_mask);
 611             velecsum         = _mm_add_ps(velecsum,velec);
 612
 613             fscal            = felec;
 614
 615             fscal            = _mm_and_ps(fscal,cutoff_mask);
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = _mm_mul_ps(fscal,dx12);
 619             ty               = _mm_mul_ps(fscal,dy12);
 620             tz               = _mm_mul_ps(fscal,dz12);
 621
 622             /* Update vectorial force */
 623             fix1             = _mm_add_ps(fix1,tx);
 624             fiy1             = _mm_add_ps(fiy1,ty);
 625             fiz1             = _mm_add_ps(fiz1,tz);
 626
 627             fjx2             = _mm_add_ps(fjx2,tx);
 628             fjy2             = _mm_add_ps(fjy2,ty);
 629             fjz2             = _mm_add_ps(fjz2,tz);
 630
 631             }
 632
 633             /**************************
 634              * CALCULATE INTERACTIONS *
 635              **************************/
 636
 637             if (gmx_mm_any_lt(rsq20,rcutoff2))
 638             {
 639
 640             r20              = _mm_mul_ps(rsq20,rinv20);
 641
 642             /* EWALD ELECTROSTATICS */
 643
 644             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 645             ewrt             = _mm_mul_ps(r20,ewtabscale);
 646             ewitab           = _mm_cvttps_epi32(ewrt);
 647             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 648             ewitab           = _mm_slli_epi32(ewitab,2);
 649             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 650             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 651             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 652             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 653             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 654             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 655             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 656             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
 657             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 658
 659             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 660
 661             /* Update potential sum for this i atom from the interaction with this j atom. */
 662             velec            = _mm_and_ps(velec,cutoff_mask);
 663             velecsum         = _mm_add_ps(velecsum,velec);
 664
 665             fscal            = felec;
 666
 667             fscal            = _mm_and_ps(fscal,cutoff_mask);
 668
 669             /* Calculate temporary vectorial force */
 670             tx               = _mm_mul_ps(fscal,dx20);
 671             ty               = _mm_mul_ps(fscal,dy20);
 672             tz               = _mm_mul_ps(fscal,dz20);
 673
 674             /* Update vectorial force */
 675             fix2             = _mm_add_ps(fix2,tx);
 676             fiy2             = _mm_add_ps(fiy2,ty);
 677             fiz2             = _mm_add_ps(fiz2,tz);
 678
 679             fjx0             = _mm_add_ps(fjx0,tx);
 680             fjy0             = _mm_add_ps(fjy0,ty);
 681             fjz0             = _mm_add_ps(fjz0,tz);
 682
 683             }
 684
 685             /**************************
 686              * CALCULATE INTERACTIONS *
 687              **************************/
 688
 689             if (gmx_mm_any_lt(rsq21,rcutoff2))
 690             {
 691
 692             r21              = _mm_mul_ps(rsq21,rinv21);
 693
 694             /* EWALD ELECTROSTATICS */
 695
 696             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 697             ewrt             = _mm_mul_ps(r21,ewtabscale);
 698             ewitab           = _mm_cvttps_epi32(ewrt);
 699             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 700             ewitab           = _mm_slli_epi32(ewitab,2);
 701             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 702             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 703             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 704             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 705             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 706             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 707             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 708             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
 709             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 710
 711             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 712
 713             /* Update potential sum for this i atom from the interaction with this j atom. */
 714             velec            = _mm_and_ps(velec,cutoff_mask);
 715             velecsum         = _mm_add_ps(velecsum,velec);
 716
 717             fscal            = felec;
 718
 719             fscal            = _mm_and_ps(fscal,cutoff_mask);
 720
 721             /* Calculate temporary vectorial force */
 722             tx               = _mm_mul_ps(fscal,dx21);
 723             ty               = _mm_mul_ps(fscal,dy21);
 724             tz               = _mm_mul_ps(fscal,dz21);
 725
 726             /* Update vectorial force */
 727             fix2             = _mm_add_ps(fix2,tx);
 728             fiy2             = _mm_add_ps(fiy2,ty);
 729             fiz2             = _mm_add_ps(fiz2,tz);
 730
 731             fjx1             = _mm_add_ps(fjx1,tx);
 732             fjy1             = _mm_add_ps(fjy1,ty);
 733             fjz1             = _mm_add_ps(fjz1,tz);
 734
 735             }
 736
 737             /**************************
 738              * CALCULATE INTERACTIONS *
 739              **************************/
 740
 741             if (gmx_mm_any_lt(rsq22,rcutoff2))
 742             {
 743
 744             r22              = _mm_mul_ps(rsq22,rinv22);
 745
 746             /* EWALD ELECTROSTATICS */
 747
 748             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 749             ewrt             = _mm_mul_ps(r22,ewtabscale);
 750             ewitab           = _mm_cvttps_epi32(ewrt);
 751             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 752             ewitab           = _mm_slli_epi32(ewitab,2);
 753             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 754             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 755             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 756             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 757             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 758             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 759             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 760             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
 761             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 762
 763             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 764
 765             /* Update potential sum for this i atom from the interaction with this j atom. */
 766             velec            = _mm_and_ps(velec,cutoff_mask);
 767             velecsum         = _mm_add_ps(velecsum,velec);
 768
 769             fscal            = felec;
 770
 771             fscal            = _mm_and_ps(fscal,cutoff_mask);
 772
 773             /* Calculate temporary vectorial force */
 774             tx               = _mm_mul_ps(fscal,dx22);
 775             ty               = _mm_mul_ps(fscal,dy22);
 776             tz               = _mm_mul_ps(fscal,dz22);
 777
 778             /* Update vectorial force */
 779             fix2             = _mm_add_ps(fix2,tx);
 780             fiy2             = _mm_add_ps(fiy2,ty);
 781             fiz2             = _mm_add_ps(fiz2,tz);
 782
 783             fjx2             = _mm_add_ps(fjx2,tx);
 784             fjy2             = _mm_add_ps(fjy2,ty);
 785             fjz2             = _mm_add_ps(fjz2,tz);
 786
 787             }
 788
 789             fjptrA             = f+j_coord_offsetA;
 790             fjptrB             = f+j_coord_offsetB;
 791             fjptrC             = f+j_coord_offsetC;
 792             fjptrD             = f+j_coord_offsetD;
 793
 794             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 795                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 796
 797             /* Inner loop uses 432 flops */
 798         }
 799
 800         if(jidx<j_index_end)
 801         {
 802
 803             /* Get j neighbor index, and coordinate index */
 804             jnrlistA         = jjnr[jidx];
 805             jnrlistB         = jjnr[jidx+1];
 806             jnrlistC         = jjnr[jidx+2];
 807             jnrlistD         = jjnr[jidx+3];
 808             /* Sign of each element will be negative for non-real atoms.
 809              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 810              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 811              */
 812             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 813             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 814             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 815             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 816             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 817             j_coord_offsetA  = DIM*jnrA;
 818             j_coord_offsetB  = DIM*jnrB;
 819             j_coord_offsetC  = DIM*jnrC;
 820             j_coord_offsetD  = DIM*jnrD;
 821
 822             /* load j atom coordinates */
 823             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 824                                               x+j_coord_offsetC,x+j_coord_offsetD,
 825                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 826
 827             /* Calculate displacement vector */
 828             dx00             = _mm_sub_ps(ix0,jx0);
 829             dy00             = _mm_sub_ps(iy0,jy0);
 830             dz00             = _mm_sub_ps(iz0,jz0);
 831             dx01             = _mm_sub_ps(ix0,jx1);
 832             dy01             = _mm_sub_ps(iy0,jy1);
 833             dz01             = _mm_sub_ps(iz0,jz1);
 834             dx02             = _mm_sub_ps(ix0,jx2);
 835             dy02             = _mm_sub_ps(iy0,jy2);
 836             dz02             = _mm_sub_ps(iz0,jz2);
 837             dx10             = _mm_sub_ps(ix1,jx0);
 838             dy10             = _mm_sub_ps(iy1,jy0);
 839             dz10             = _mm_sub_ps(iz1,jz0);
 840             dx11             = _mm_sub_ps(ix1,jx1);
 841             dy11             = _mm_sub_ps(iy1,jy1);
 842             dz11             = _mm_sub_ps(iz1,jz1);
 843             dx12             = _mm_sub_ps(ix1,jx2);
 844             dy12             = _mm_sub_ps(iy1,jy2);
 845             dz12             = _mm_sub_ps(iz1,jz2);
 846             dx20             = _mm_sub_ps(ix2,jx0);
 847             dy20             = _mm_sub_ps(iy2,jy0);
 848             dz20             = _mm_sub_ps(iz2,jz0);
 849             dx21             = _mm_sub_ps(ix2,jx1);
 850             dy21             = _mm_sub_ps(iy2,jy1);
 851             dz21             = _mm_sub_ps(iz2,jz1);
 852             dx22             = _mm_sub_ps(ix2,jx2);
 853             dy22             = _mm_sub_ps(iy2,jy2);
 854             dz22             = _mm_sub_ps(iz2,jz2);
 855
 856             /* Calculate squared distance and things based on it */
 857             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 858             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 859             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 860             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 861             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 862             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 863             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 864             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 865             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 866
 867             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 868             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 869             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 870             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 871             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 872             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 873             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 874             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 875             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 876
 877             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 878             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 879             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 880             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 881             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 882             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 883             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 884             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 885             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 886
 887             fjx0             = _mm_setzero_ps();
 888             fjy0             = _mm_setzero_ps();
 889             fjz0             = _mm_setzero_ps();
 890             fjx1             = _mm_setzero_ps();
 891             fjy1             = _mm_setzero_ps();
 892             fjz1             = _mm_setzero_ps();
 893             fjx2             = _mm_setzero_ps();
 894             fjy2             = _mm_setzero_ps();
 895             fjz2             = _mm_setzero_ps();
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             if (gmx_mm_any_lt(rsq00,rcutoff2))
 902             {
 903
 904             r00              = _mm_mul_ps(rsq00,rinv00);
 905             r00              = _mm_andnot_ps(dummy_mask,r00);
 906
 907             /* EWALD ELECTROSTATICS */
 908
 909             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 910             ewrt             = _mm_mul_ps(r00,ewtabscale);
 911             ewitab           = _mm_cvttps_epi32(ewrt);
 912             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 913             ewitab           = _mm_slli_epi32(ewitab,2);
 914             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 915             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 916             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 917             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 918             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 919             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 920             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 921             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
 922             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 923
 924             /* LENNARD-JONES DISPERSION/REPULSION */
 925
 926             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 927             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 928             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 929             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 930                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 931             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 932
 933             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 934
 935             /* Update potential sum for this i atom from the interaction with this j atom. */
 936             velec            = _mm_and_ps(velec,cutoff_mask);
 937             velec            = _mm_andnot_ps(dummy_mask,velec);
 938             velecsum         = _mm_add_ps(velecsum,velec);
 939             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 940             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 941             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 942
 943             fscal            = _mm_add_ps(felec,fvdw);
 944
 945             fscal            = _mm_and_ps(fscal,cutoff_mask);
 946
 947             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 948
 949             /* Calculate temporary vectorial force */
 950             tx               = _mm_mul_ps(fscal,dx00);
 951             ty               = _mm_mul_ps(fscal,dy00);
 952             tz               = _mm_mul_ps(fscal,dz00);
 953
 954             /* Update vectorial force */
 955             fix0             = _mm_add_ps(fix0,tx);
 956             fiy0             = _mm_add_ps(fiy0,ty);
 957             fiz0             = _mm_add_ps(fiz0,tz);
 958
 959             fjx0             = _mm_add_ps(fjx0,tx);
 960             fjy0             = _mm_add_ps(fjy0,ty);
 961             fjz0             = _mm_add_ps(fjz0,tz);
 962
 963             }
 964
 965             /**************************
 966              * CALCULATE INTERACTIONS *
 967              **************************/
 968
 969             if (gmx_mm_any_lt(rsq01,rcutoff2))
 970             {
 971
 972             r01              = _mm_mul_ps(rsq01,rinv01);
 973             r01              = _mm_andnot_ps(dummy_mask,r01);
 974
 975             /* EWALD ELECTROSTATICS */
 976
 977             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 978             ewrt             = _mm_mul_ps(r01,ewtabscale);
 979             ewitab           = _mm_cvttps_epi32(ewrt);
 980             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 981             ewitab           = _mm_slli_epi32(ewitab,2);
 982             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 983             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 984             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 985             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 986             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 987             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 988             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 989             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec));
 990             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
 991
 992             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 993
 994             /* Update potential sum for this i atom from the interaction with this j atom. */
 995             velec            = _mm_and_ps(velec,cutoff_mask);
 996             velec            = _mm_andnot_ps(dummy_mask,velec);
 997             velecsum         = _mm_add_ps(velecsum,velec);
 998
 999             fscal            = felec;
1000
1001             fscal            = _mm_and_ps(fscal,cutoff_mask);
1002
1003             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1004
1005             /* Calculate temporary vectorial force */
1006             tx               = _mm_mul_ps(fscal,dx01);
1007             ty               = _mm_mul_ps(fscal,dy01);
1008             tz               = _mm_mul_ps(fscal,dz01);
1009
1010             /* Update vectorial force */
1011             fix0             = _mm_add_ps(fix0,tx);
1012             fiy0             = _mm_add_ps(fiy0,ty);
1013             fiz0             = _mm_add_ps(fiz0,tz);
1014
1015             fjx1             = _mm_add_ps(fjx1,tx);
1016             fjy1             = _mm_add_ps(fjy1,ty);
1017             fjz1             = _mm_add_ps(fjz1,tz);
1018
1019             }
1020
1021             /**************************
1022              * CALCULATE INTERACTIONS *
1023              **************************/
1024
1025             if (gmx_mm_any_lt(rsq02,rcutoff2))
1026             {
1027
1028             r02              = _mm_mul_ps(rsq02,rinv02);
1029             r02              = _mm_andnot_ps(dummy_mask,r02);
1030
1031             /* EWALD ELECTROSTATICS */
1032
1033             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1034             ewrt             = _mm_mul_ps(r02,ewtabscale);
1035             ewitab           = _mm_cvttps_epi32(ewrt);
1036             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1037             ewitab           = _mm_slli_epi32(ewitab,2);
1038             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1039             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1040             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1041             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1042             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1043             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1044             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1045             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec));
1046             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1047
1048             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1049
1050             /* Update potential sum for this i atom from the interaction with this j atom. */
1051             velec            = _mm_and_ps(velec,cutoff_mask);
1052             velec            = _mm_andnot_ps(dummy_mask,velec);
1053             velecsum         = _mm_add_ps(velecsum,velec);
1054
1055             fscal            = felec;
1056
1057             fscal            = _mm_and_ps(fscal,cutoff_mask);
1058
1059             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1060
1061             /* Calculate temporary vectorial force */
1062             tx               = _mm_mul_ps(fscal,dx02);
1063             ty               = _mm_mul_ps(fscal,dy02);
1064             tz               = _mm_mul_ps(fscal,dz02);
1065
1066             /* Update vectorial force */
1067             fix0             = _mm_add_ps(fix0,tx);
1068             fiy0             = _mm_add_ps(fiy0,ty);
1069             fiz0             = _mm_add_ps(fiz0,tz);
1070
1071             fjx2             = _mm_add_ps(fjx2,tx);
1072             fjy2             = _mm_add_ps(fjy2,ty);
1073             fjz2             = _mm_add_ps(fjz2,tz);
1074
1075             }
1076
1077             /**************************
1078              * CALCULATE INTERACTIONS *
1079              **************************/
1080
1081             if (gmx_mm_any_lt(rsq10,rcutoff2))
1082             {
1083
1084             r10              = _mm_mul_ps(rsq10,rinv10);
1085             r10              = _mm_andnot_ps(dummy_mask,r10);
1086
1087             /* EWALD ELECTROSTATICS */
1088
1089             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090             ewrt             = _mm_mul_ps(r10,ewtabscale);
1091             ewitab           = _mm_cvttps_epi32(ewrt);
1092             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
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(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
1102             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1103
1104             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1105
1106             /* Update potential sum for this i atom from the interaction with this j atom. */
1107             velec            = _mm_and_ps(velec,cutoff_mask);
1108             velec            = _mm_andnot_ps(dummy_mask,velec);
1109             velecsum         = _mm_add_ps(velecsum,velec);
1110
1111             fscal            = felec;
1112
1113             fscal            = _mm_and_ps(fscal,cutoff_mask);
1114
1115             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1116
1117             /* Calculate temporary vectorial force */
1118             tx               = _mm_mul_ps(fscal,dx10);
1119             ty               = _mm_mul_ps(fscal,dy10);
1120             tz               = _mm_mul_ps(fscal,dz10);
1121
1122             /* Update vectorial force */
1123             fix1             = _mm_add_ps(fix1,tx);
1124             fiy1             = _mm_add_ps(fiy1,ty);
1125             fiz1             = _mm_add_ps(fiz1,tz);
1126
1127             fjx0             = _mm_add_ps(fjx0,tx);
1128             fjy0             = _mm_add_ps(fjy0,ty);
1129             fjz0             = _mm_add_ps(fjz0,tz);
1130
1131             }
1132
1133             /**************************
1134              * CALCULATE INTERACTIONS *
1135              **************************/
1136
1137             if (gmx_mm_any_lt(rsq11,rcutoff2))
1138             {
1139
1140             r11              = _mm_mul_ps(rsq11,rinv11);
1141             r11              = _mm_andnot_ps(dummy_mask,r11);
1142
1143             /* EWALD ELECTROSTATICS */
1144
1145             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1146             ewrt             = _mm_mul_ps(r11,ewtabscale);
1147             ewitab           = _mm_cvttps_epi32(ewrt);
1148             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1149             ewitab           = _mm_slli_epi32(ewitab,2);
1150             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1151             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1152             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1153             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1154             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1155             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1156             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1157             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec));
1158             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1159
1160             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1161
1162             /* Update potential sum for this i atom from the interaction with this j atom. */
1163             velec            = _mm_and_ps(velec,cutoff_mask);
1164             velec            = _mm_andnot_ps(dummy_mask,velec);
1165             velecsum         = _mm_add_ps(velecsum,velec);
1166
1167             fscal            = felec;
1168
1169             fscal            = _mm_and_ps(fscal,cutoff_mask);
1170
1171             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1172
1173             /* Calculate temporary vectorial force */
1174             tx               = _mm_mul_ps(fscal,dx11);
1175             ty               = _mm_mul_ps(fscal,dy11);
1176             tz               = _mm_mul_ps(fscal,dz11);
1177
1178             /* Update vectorial force */
1179             fix1             = _mm_add_ps(fix1,tx);
1180             fiy1             = _mm_add_ps(fiy1,ty);
1181             fiz1             = _mm_add_ps(fiz1,tz);
1182
1183             fjx1             = _mm_add_ps(fjx1,tx);
1184             fjy1             = _mm_add_ps(fjy1,ty);
1185             fjz1             = _mm_add_ps(fjz1,tz);
1186
1187             }
1188
1189             /**************************
1190              * CALCULATE INTERACTIONS *
1191              **************************/
1192
1193             if (gmx_mm_any_lt(rsq12,rcutoff2))
1194             {
1195
1196             r12              = _mm_mul_ps(rsq12,rinv12);
1197             r12              = _mm_andnot_ps(dummy_mask,r12);
1198
1199             /* EWALD ELECTROSTATICS */
1200
1201             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1202             ewrt             = _mm_mul_ps(r12,ewtabscale);
1203             ewitab           = _mm_cvttps_epi32(ewrt);
1204             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1205             ewitab           = _mm_slli_epi32(ewitab,2);
1206             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1207             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1208             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1209             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1210             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1211             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1212             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1213             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec));
1214             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1215
1216             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1217
1218             /* Update potential sum for this i atom from the interaction with this j atom. */
1219             velec            = _mm_and_ps(velec,cutoff_mask);
1220             velec            = _mm_andnot_ps(dummy_mask,velec);
1221             velecsum         = _mm_add_ps(velecsum,velec);
1222
1223             fscal            = felec;
1224
1225             fscal            = _mm_and_ps(fscal,cutoff_mask);
1226
1227             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1228
1229             /* Calculate temporary vectorial force */
1230             tx               = _mm_mul_ps(fscal,dx12);
1231             ty               = _mm_mul_ps(fscal,dy12);
1232             tz               = _mm_mul_ps(fscal,dz12);
1233
1234             /* Update vectorial force */
1235             fix1             = _mm_add_ps(fix1,tx);
1236             fiy1             = _mm_add_ps(fiy1,ty);
1237             fiz1             = _mm_add_ps(fiz1,tz);
1238
1239             fjx2             = _mm_add_ps(fjx2,tx);
1240             fjy2             = _mm_add_ps(fjy2,ty);
1241             fjz2             = _mm_add_ps(fjz2,tz);
1242
1243             }
1244
1245             /**************************
1246              * CALCULATE INTERACTIONS *
1247              **************************/
1248
1249             if (gmx_mm_any_lt(rsq20,rcutoff2))
1250             {
1251
1252             r20              = _mm_mul_ps(rsq20,rinv20);
1253             r20              = _mm_andnot_ps(dummy_mask,r20);
1254
1255             /* EWALD ELECTROSTATICS */
1256
1257             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1258             ewrt             = _mm_mul_ps(r20,ewtabscale);
1259             ewitab           = _mm_cvttps_epi32(ewrt);
1260             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1261             ewitab           = _mm_slli_epi32(ewitab,2);
1262             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1263             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1264             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1265             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1266             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1267             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1268             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1269             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
1270             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1271
1272             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1273
1274             /* Update potential sum for this i atom from the interaction with this j atom. */
1275             velec            = _mm_and_ps(velec,cutoff_mask);
1276             velec            = _mm_andnot_ps(dummy_mask,velec);
1277             velecsum         = _mm_add_ps(velecsum,velec);
1278
1279             fscal            = felec;
1280
1281             fscal            = _mm_and_ps(fscal,cutoff_mask);
1282
1283             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1284
1285             /* Calculate temporary vectorial force */
1286             tx               = _mm_mul_ps(fscal,dx20);
1287             ty               = _mm_mul_ps(fscal,dy20);
1288             tz               = _mm_mul_ps(fscal,dz20);
1289
1290             /* Update vectorial force */
1291             fix2             = _mm_add_ps(fix2,tx);
1292             fiy2             = _mm_add_ps(fiy2,ty);
1293             fiz2             = _mm_add_ps(fiz2,tz);
1294
1295             fjx0             = _mm_add_ps(fjx0,tx);
1296             fjy0             = _mm_add_ps(fjy0,ty);
1297             fjz0             = _mm_add_ps(fjz0,tz);
1298
1299             }
1300
1301             /**************************
1302              * CALCULATE INTERACTIONS *
1303              **************************/
1304
1305             if (gmx_mm_any_lt(rsq21,rcutoff2))
1306             {
1307
1308             r21              = _mm_mul_ps(rsq21,rinv21);
1309             r21              = _mm_andnot_ps(dummy_mask,r21);
1310
1311             /* EWALD ELECTROSTATICS */
1312
1313             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1314             ewrt             = _mm_mul_ps(r21,ewtabscale);
1315             ewitab           = _mm_cvttps_epi32(ewrt);
1316             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1317             ewitab           = _mm_slli_epi32(ewitab,2);
1318             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1319             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1320             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1321             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1322             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1323             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1324             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1325             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec));
1326             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1327
1328             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1329
1330             /* Update potential sum for this i atom from the interaction with this j atom. */
1331             velec            = _mm_and_ps(velec,cutoff_mask);
1332             velec            = _mm_andnot_ps(dummy_mask,velec);
1333             velecsum         = _mm_add_ps(velecsum,velec);
1334
1335             fscal            = felec;
1336
1337             fscal            = _mm_and_ps(fscal,cutoff_mask);
1338
1339             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1340
1341             /* Calculate temporary vectorial force */
1342             tx               = _mm_mul_ps(fscal,dx21);
1343             ty               = _mm_mul_ps(fscal,dy21);
1344             tz               = _mm_mul_ps(fscal,dz21);
1345
1346             /* Update vectorial force */
1347             fix2             = _mm_add_ps(fix2,tx);
1348             fiy2             = _mm_add_ps(fiy2,ty);
1349             fiz2             = _mm_add_ps(fiz2,tz);
1350
1351             fjx1             = _mm_add_ps(fjx1,tx);
1352             fjy1             = _mm_add_ps(fjy1,ty);
1353             fjz1             = _mm_add_ps(fjz1,tz);
1354
1355             }
1356
1357             /**************************
1358              * CALCULATE INTERACTIONS *
1359              **************************/
1360
1361             if (gmx_mm_any_lt(rsq22,rcutoff2))
1362             {
1363
1364             r22              = _mm_mul_ps(rsq22,rinv22);
1365             r22              = _mm_andnot_ps(dummy_mask,r22);
1366
1367             /* EWALD ELECTROSTATICS */
1368
1369             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1370             ewrt             = _mm_mul_ps(r22,ewtabscale);
1371             ewitab           = _mm_cvttps_epi32(ewrt);
1372             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1373             ewitab           = _mm_slli_epi32(ewitab,2);
1374             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1375             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1376             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1377             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1378             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1379             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1380             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1381             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec));
1382             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1383
1384             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1385
1386             /* Update potential sum for this i atom from the interaction with this j atom. */
1387             velec            = _mm_and_ps(velec,cutoff_mask);
1388             velec            = _mm_andnot_ps(dummy_mask,velec);
1389             velecsum         = _mm_add_ps(velecsum,velec);
1390
1391             fscal            = felec;
1392
1393             fscal            = _mm_and_ps(fscal,cutoff_mask);
1394
1395             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1396
1397             /* Calculate temporary vectorial force */
1398             tx               = _mm_mul_ps(fscal,dx22);
1399             ty               = _mm_mul_ps(fscal,dy22);
1400             tz               = _mm_mul_ps(fscal,dz22);
1401
1402             /* Update vectorial force */
1403             fix2             = _mm_add_ps(fix2,tx);
1404             fiy2             = _mm_add_ps(fiy2,ty);
1405             fiz2             = _mm_add_ps(fiz2,tz);
1406
1407             fjx2             = _mm_add_ps(fjx2,tx);
1408             fjy2             = _mm_add_ps(fjy2,ty);
1409             fjz2             = _mm_add_ps(fjz2,tz);
1410
1411             }
1412
1413             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1414             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1415             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1416             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1417
1418             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1419                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1420
1421             /* Inner loop uses 441 flops */
1422         }
1423
1424         /* End of innermost loop */
1425
1426         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1427                                               f+i_coord_offset,fshift+i_shift_offset);
1428
1429         ggid                        = gid[iidx];
1430         /* Update potential energies */
1431         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1432         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1433
1434         /* Increment number of inner iterations */
1435         inneriter                  += j_index_end - j_index_start;
1436
1437         /* Outer loop uses 20 flops */
1438     }
1439
1440     /* Increment number of outer iterations */
1441     outeriter        += nri;
1442
1443     /* Update outer/inner flops */
1444
1445     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*441);
1446 }
1447 /*
1448  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sse4_1_single
1449  * Electrostatics interaction: Ewald
1450  * VdW interaction:            LennardJones
1451  * Geometry:                   Water3-Water3
1452  * Calculate force/pot:        Force
1453  */
1454 void
1455 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sse4_1_single
1456                     (t_nblist                    * gmx_restrict       nlist,
1457                      rvec                        * gmx_restrict          xx,
1458                      rvec                        * gmx_restrict          ff,
1459                      t_forcerec                  * gmx_restrict          fr,
1460                      t_mdatoms                   * gmx_restrict     mdatoms,
1461                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1462                      t_nrnb                      * gmx_restrict        nrnb)
1463 {
1464     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1465      * just 0 for non-waters.
1466      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1467      * jnr indices corresponding to data put in the four positions in the SIMD register.
1468      */
1469     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1470     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1471     int              jnrA,jnrB,jnrC,jnrD;
1472     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1473     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1474     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1475     real             rcutoff_scalar;
1476     real             *shiftvec,*fshift,*x,*f;
1477     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1478     real             scratch[4*DIM];
1479     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1480     int              vdwioffset0;
1481     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1482     int              vdwioffset1;
1483     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1484     int              vdwioffset2;
1485     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1486     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1487     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1488     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1489     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1490     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1491     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1492     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1493     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1494     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1495     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1496     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1497     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1498     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1499     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1500     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1501     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1502     real             *charge;
1503     int              nvdwtype;
1504     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1505     int              *vdwtype;
1506     real             *vdwparam;
1507     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1508     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1509     __m128i          ewitab;
1510     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1511     real             *ewtab;
1512     __m128           dummy_mask,cutoff_mask;
1513     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1514     __m128           one     = _mm_set1_ps(1.0);
1515     __m128           two     = _mm_set1_ps(2.0);
1516     x                = xx[0];
1517     f                = ff[0];
1518
1519     nri              = nlist->nri;
1520     iinr             = nlist->iinr;
1521     jindex           = nlist->jindex;
1522     jjnr             = nlist->jjnr;
1523     shiftidx         = nlist->shift;
1524     gid              = nlist->gid;
1525     shiftvec         = fr->shift_vec[0];
1526     fshift           = fr->fshift[0];
1527     facel            = _mm_set1_ps(fr->epsfac);
1528     charge           = mdatoms->chargeA;
1529     nvdwtype         = fr->ntype;
1530     vdwparam         = fr->nbfp;
1531     vdwtype          = mdatoms->typeA;
1532
1533     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1534     ewtab            = fr->ic->tabq_coul_F;
1535     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1536     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1537
1538     /* Setup water-specific parameters */
1539     inr              = nlist->iinr[0];
1540     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1541     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1542     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1543     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1544
1545     jq0              = _mm_set1_ps(charge[inr+0]);
1546     jq1              = _mm_set1_ps(charge[inr+1]);
1547     jq2              = _mm_set1_ps(charge[inr+2]);
1548     vdwjidx0A        = 2*vdwtype[inr+0];
1549     qq00             = _mm_mul_ps(iq0,jq0);
1550     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1551     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1552     qq01             = _mm_mul_ps(iq0,jq1);
1553     qq02             = _mm_mul_ps(iq0,jq2);
1554     qq10             = _mm_mul_ps(iq1,jq0);
1555     qq11             = _mm_mul_ps(iq1,jq1);
1556     qq12             = _mm_mul_ps(iq1,jq2);
1557     qq20             = _mm_mul_ps(iq2,jq0);
1558     qq21             = _mm_mul_ps(iq2,jq1);
1559     qq22             = _mm_mul_ps(iq2,jq2);
1560
1561     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1562     rcutoff_scalar   = fr->rcoulomb;
1563     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1564     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1565
1566     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
1567     rvdw             = _mm_set1_ps(fr->rvdw);
1568
1569     /* Avoid stupid compiler warnings */
1570     jnrA = jnrB = jnrC = jnrD = 0;
1571     j_coord_offsetA = 0;
1572     j_coord_offsetB = 0;
1573     j_coord_offsetC = 0;
1574     j_coord_offsetD = 0;
1575
1576     outeriter        = 0;
1577     inneriter        = 0;
1578
1579     for(iidx=0;iidx<4*DIM;iidx++)
1580     {
1581         scratch[iidx] = 0.0;
1582     }
1583
1584     /* Start outer loop over neighborlists */
1585     for(iidx=0; iidx<nri; iidx++)
1586     {
1587         /* Load shift vector for this list */
1588         i_shift_offset   = DIM*shiftidx[iidx];
1589
1590         /* Load limits for loop over neighbors */
1591         j_index_start    = jindex[iidx];
1592         j_index_end      = jindex[iidx+1];
1593
1594         /* Get outer coordinate index */
1595         inr              = iinr[iidx];
1596         i_coord_offset   = DIM*inr;
1597
1598         /* Load i particle coords and add shift vector */
1599         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1600                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1601
1602         fix0             = _mm_setzero_ps();
1603         fiy0             = _mm_setzero_ps();
1604         fiz0             = _mm_setzero_ps();
1605         fix1             = _mm_setzero_ps();
1606         fiy1             = _mm_setzero_ps();
1607         fiz1             = _mm_setzero_ps();
1608         fix2             = _mm_setzero_ps();
1609         fiy2             = _mm_setzero_ps();
1610         fiz2             = _mm_setzero_ps();
1611
1612         /* Start inner kernel loop */
1613         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1614         {
1615
1616             /* Get j neighbor index, and coordinate index */
1617             jnrA             = jjnr[jidx];
1618             jnrB             = jjnr[jidx+1];
1619             jnrC             = jjnr[jidx+2];
1620             jnrD             = jjnr[jidx+3];
1621             j_coord_offsetA  = DIM*jnrA;
1622             j_coord_offsetB  = DIM*jnrB;
1623             j_coord_offsetC  = DIM*jnrC;
1624             j_coord_offsetD  = DIM*jnrD;
1625
1626             /* load j atom coordinates */
1627             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1628                                               x+j_coord_offsetC,x+j_coord_offsetD,
1629                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1630
1631             /* Calculate displacement vector */
1632             dx00             = _mm_sub_ps(ix0,jx0);
1633             dy00             = _mm_sub_ps(iy0,jy0);
1634             dz00             = _mm_sub_ps(iz0,jz0);
1635             dx01             = _mm_sub_ps(ix0,jx1);
1636             dy01             = _mm_sub_ps(iy0,jy1);
1637             dz01             = _mm_sub_ps(iz0,jz1);
1638             dx02             = _mm_sub_ps(ix0,jx2);
1639             dy02             = _mm_sub_ps(iy0,jy2);
1640             dz02             = _mm_sub_ps(iz0,jz2);
1641             dx10             = _mm_sub_ps(ix1,jx0);
1642             dy10             = _mm_sub_ps(iy1,jy0);
1643             dz10             = _mm_sub_ps(iz1,jz0);
1644             dx11             = _mm_sub_ps(ix1,jx1);
1645             dy11             = _mm_sub_ps(iy1,jy1);
1646             dz11             = _mm_sub_ps(iz1,jz1);
1647             dx12             = _mm_sub_ps(ix1,jx2);
1648             dy12             = _mm_sub_ps(iy1,jy2);
1649             dz12             = _mm_sub_ps(iz1,jz2);
1650             dx20             = _mm_sub_ps(ix2,jx0);
1651             dy20             = _mm_sub_ps(iy2,jy0);
1652             dz20             = _mm_sub_ps(iz2,jz0);
1653             dx21             = _mm_sub_ps(ix2,jx1);
1654             dy21             = _mm_sub_ps(iy2,jy1);
1655             dz21             = _mm_sub_ps(iz2,jz1);
1656             dx22             = _mm_sub_ps(ix2,jx2);
1657             dy22             = _mm_sub_ps(iy2,jy2);
1658             dz22             = _mm_sub_ps(iz2,jz2);
1659
1660             /* Calculate squared distance and things based on it */
1661             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1662             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1663             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1664             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1665             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1666             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1667             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1668             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1669             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1670
1671             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1672             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1673             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1674             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1675             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1676             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1677             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1678             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1679             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1680
1681             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1682             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1683             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1684             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1685             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1686             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1687             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1688             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1689             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1690
1691             fjx0             = _mm_setzero_ps();
1692             fjy0             = _mm_setzero_ps();
1693             fjz0             = _mm_setzero_ps();
1694             fjx1             = _mm_setzero_ps();
1695             fjy1             = _mm_setzero_ps();
1696             fjz1             = _mm_setzero_ps();
1697             fjx2             = _mm_setzero_ps();
1698             fjy2             = _mm_setzero_ps();
1699             fjz2             = _mm_setzero_ps();
1700
1701             /**************************
1702              * CALCULATE INTERACTIONS *
1703              **************************/
1704
1705             if (gmx_mm_any_lt(rsq00,rcutoff2))
1706             {
1707
1708             r00              = _mm_mul_ps(rsq00,rinv00);
1709
1710             /* EWALD ELECTROSTATICS */
1711
1712             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1713             ewrt             = _mm_mul_ps(r00,ewtabscale);
1714             ewitab           = _mm_cvttps_epi32(ewrt);
1715             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1716             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1717                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1718                                          &ewtabF,&ewtabFn);
1719             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1720             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1721
1722             /* LENNARD-JONES DISPERSION/REPULSION */
1723
1724             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1725             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1726
1727             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1728
1729             fscal            = _mm_add_ps(felec,fvdw);
1730
1731             fscal            = _mm_and_ps(fscal,cutoff_mask);
1732
1733             /* Calculate temporary vectorial force */
1734             tx               = _mm_mul_ps(fscal,dx00);
1735             ty               = _mm_mul_ps(fscal,dy00);
1736             tz               = _mm_mul_ps(fscal,dz00);
1737
1738             /* Update vectorial force */
1739             fix0             = _mm_add_ps(fix0,tx);
1740             fiy0             = _mm_add_ps(fiy0,ty);
1741             fiz0             = _mm_add_ps(fiz0,tz);
1742
1743             fjx0             = _mm_add_ps(fjx0,tx);
1744             fjy0             = _mm_add_ps(fjy0,ty);
1745             fjz0             = _mm_add_ps(fjz0,tz);
1746
1747             }
1748
1749             /**************************
1750              * CALCULATE INTERACTIONS *
1751              **************************/
1752
1753             if (gmx_mm_any_lt(rsq01,rcutoff2))
1754             {
1755
1756             r01              = _mm_mul_ps(rsq01,rinv01);
1757
1758             /* EWALD ELECTROSTATICS */
1759
1760             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1761             ewrt             = _mm_mul_ps(r01,ewtabscale);
1762             ewitab           = _mm_cvttps_epi32(ewrt);
1763             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1764             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1765                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1766                                          &ewtabF,&ewtabFn);
1767             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1768             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1769
1770             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1771
1772             fscal            = felec;
1773
1774             fscal            = _mm_and_ps(fscal,cutoff_mask);
1775
1776             /* Calculate temporary vectorial force */
1777             tx               = _mm_mul_ps(fscal,dx01);
1778             ty               = _mm_mul_ps(fscal,dy01);
1779             tz               = _mm_mul_ps(fscal,dz01);
1780
1781             /* Update vectorial force */
1782             fix0             = _mm_add_ps(fix0,tx);
1783             fiy0             = _mm_add_ps(fiy0,ty);
1784             fiz0             = _mm_add_ps(fiz0,tz);
1785
1786             fjx1             = _mm_add_ps(fjx1,tx);
1787             fjy1             = _mm_add_ps(fjy1,ty);
1788             fjz1             = _mm_add_ps(fjz1,tz);
1789
1790             }
1791
1792             /**************************
1793              * CALCULATE INTERACTIONS *
1794              **************************/
1795
1796             if (gmx_mm_any_lt(rsq02,rcutoff2))
1797             {
1798
1799             r02              = _mm_mul_ps(rsq02,rinv02);
1800
1801             /* EWALD ELECTROSTATICS */
1802
1803             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1804             ewrt             = _mm_mul_ps(r02,ewtabscale);
1805             ewitab           = _mm_cvttps_epi32(ewrt);
1806             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1807             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1808                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1809                                          &ewtabF,&ewtabFn);
1810             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1811             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1812
1813             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1814
1815             fscal            = felec;
1816
1817             fscal            = _mm_and_ps(fscal,cutoff_mask);
1818
1819             /* Calculate temporary vectorial force */
1820             tx               = _mm_mul_ps(fscal,dx02);
1821             ty               = _mm_mul_ps(fscal,dy02);
1822             tz               = _mm_mul_ps(fscal,dz02);
1823
1824             /* Update vectorial force */
1825             fix0             = _mm_add_ps(fix0,tx);
1826             fiy0             = _mm_add_ps(fiy0,ty);
1827             fiz0             = _mm_add_ps(fiz0,tz);
1828
1829             fjx2             = _mm_add_ps(fjx2,tx);
1830             fjy2             = _mm_add_ps(fjy2,ty);
1831             fjz2             = _mm_add_ps(fjz2,tz);
1832
1833             }
1834
1835             /**************************
1836              * CALCULATE INTERACTIONS *
1837              **************************/
1838
1839             if (gmx_mm_any_lt(rsq10,rcutoff2))
1840             {
1841
1842             r10              = _mm_mul_ps(rsq10,rinv10);
1843
1844             /* EWALD ELECTROSTATICS */
1845
1846             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1847             ewrt             = _mm_mul_ps(r10,ewtabscale);
1848             ewitab           = _mm_cvttps_epi32(ewrt);
1849             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1850             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1851                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1852                                          &ewtabF,&ewtabFn);
1853             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1854             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1855
1856             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1857
1858             fscal            = felec;
1859
1860             fscal            = _mm_and_ps(fscal,cutoff_mask);
1861
1862             /* Calculate temporary vectorial force */
1863             tx               = _mm_mul_ps(fscal,dx10);
1864             ty               = _mm_mul_ps(fscal,dy10);
1865             tz               = _mm_mul_ps(fscal,dz10);
1866
1867             /* Update vectorial force */
1868             fix1             = _mm_add_ps(fix1,tx);
1869             fiy1             = _mm_add_ps(fiy1,ty);
1870             fiz1             = _mm_add_ps(fiz1,tz);
1871
1872             fjx0             = _mm_add_ps(fjx0,tx);
1873             fjy0             = _mm_add_ps(fjy0,ty);
1874             fjz0             = _mm_add_ps(fjz0,tz);
1875
1876             }
1877
1878             /**************************
1879              * CALCULATE INTERACTIONS *
1880              **************************/
1881
1882             if (gmx_mm_any_lt(rsq11,rcutoff2))
1883             {
1884
1885             r11              = _mm_mul_ps(rsq11,rinv11);
1886
1887             /* EWALD ELECTROSTATICS */
1888
1889             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1890             ewrt             = _mm_mul_ps(r11,ewtabscale);
1891             ewitab           = _mm_cvttps_epi32(ewrt);
1892             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1893             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1894                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1895                                          &ewtabF,&ewtabFn);
1896             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1897             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1898
1899             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1900
1901             fscal            = felec;
1902
1903             fscal            = _mm_and_ps(fscal,cutoff_mask);
1904
1905             /* Calculate temporary vectorial force */
1906             tx               = _mm_mul_ps(fscal,dx11);
1907             ty               = _mm_mul_ps(fscal,dy11);
1908             tz               = _mm_mul_ps(fscal,dz11);
1909
1910             /* Update vectorial force */
1911             fix1             = _mm_add_ps(fix1,tx);
1912             fiy1             = _mm_add_ps(fiy1,ty);
1913             fiz1             = _mm_add_ps(fiz1,tz);
1914
1915             fjx1             = _mm_add_ps(fjx1,tx);
1916             fjy1             = _mm_add_ps(fjy1,ty);
1917             fjz1             = _mm_add_ps(fjz1,tz);
1918
1919             }
1920
1921             /**************************
1922              * CALCULATE INTERACTIONS *
1923              **************************/
1924
1925             if (gmx_mm_any_lt(rsq12,rcutoff2))
1926             {
1927
1928             r12              = _mm_mul_ps(rsq12,rinv12);
1929
1930             /* EWALD ELECTROSTATICS */
1931
1932             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1933             ewrt             = _mm_mul_ps(r12,ewtabscale);
1934             ewitab           = _mm_cvttps_epi32(ewrt);
1935             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1936             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1937                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1938                                          &ewtabF,&ewtabFn);
1939             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1940             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1941
1942             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1943
1944             fscal            = felec;
1945
1946             fscal            = _mm_and_ps(fscal,cutoff_mask);
1947
1948             /* Calculate temporary vectorial force */
1949             tx               = _mm_mul_ps(fscal,dx12);
1950             ty               = _mm_mul_ps(fscal,dy12);
1951             tz               = _mm_mul_ps(fscal,dz12);
1952
1953             /* Update vectorial force */
1954             fix1             = _mm_add_ps(fix1,tx);
1955             fiy1             = _mm_add_ps(fiy1,ty);
1956             fiz1             = _mm_add_ps(fiz1,tz);
1957
1958             fjx2             = _mm_add_ps(fjx2,tx);
1959             fjy2             = _mm_add_ps(fjy2,ty);
1960             fjz2             = _mm_add_ps(fjz2,tz);
1961
1962             }
1963
1964             /**************************
1965              * CALCULATE INTERACTIONS *
1966              **************************/
1967
1968             if (gmx_mm_any_lt(rsq20,rcutoff2))
1969             {
1970
1971             r20              = _mm_mul_ps(rsq20,rinv20);
1972
1973             /* EWALD ELECTROSTATICS */
1974
1975             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1976             ewrt             = _mm_mul_ps(r20,ewtabscale);
1977             ewitab           = _mm_cvttps_epi32(ewrt);
1978             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1979             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1980                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1981                                          &ewtabF,&ewtabFn);
1982             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1983             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1984
1985             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1986
1987             fscal            = felec;
1988
1989             fscal            = _mm_and_ps(fscal,cutoff_mask);
1990
1991             /* Calculate temporary vectorial force */
1992             tx               = _mm_mul_ps(fscal,dx20);
1993             ty               = _mm_mul_ps(fscal,dy20);
1994             tz               = _mm_mul_ps(fscal,dz20);
1995
1996             /* Update vectorial force */
1997             fix2             = _mm_add_ps(fix2,tx);
1998             fiy2             = _mm_add_ps(fiy2,ty);
1999             fiz2             = _mm_add_ps(fiz2,tz);
2000
2001             fjx0             = _mm_add_ps(fjx0,tx);
2002             fjy0             = _mm_add_ps(fjy0,ty);
2003             fjz0             = _mm_add_ps(fjz0,tz);
2004
2005             }
2006
2007             /**************************
2008              * CALCULATE INTERACTIONS *
2009              **************************/
2010
2011             if (gmx_mm_any_lt(rsq21,rcutoff2))
2012             {
2013
2014             r21              = _mm_mul_ps(rsq21,rinv21);
2015
2016             /* EWALD ELECTROSTATICS */
2017
2018             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2019             ewrt             = _mm_mul_ps(r21,ewtabscale);
2020             ewitab           = _mm_cvttps_epi32(ewrt);
2021             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2022             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2023                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2024                                          &ewtabF,&ewtabFn);
2025             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2026             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2027
2028             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2029
2030             fscal            = felec;
2031
2032             fscal            = _mm_and_ps(fscal,cutoff_mask);
2033
2034             /* Calculate temporary vectorial force */
2035             tx               = _mm_mul_ps(fscal,dx21);
2036             ty               = _mm_mul_ps(fscal,dy21);
2037             tz               = _mm_mul_ps(fscal,dz21);
2038
2039             /* Update vectorial force */
2040             fix2             = _mm_add_ps(fix2,tx);
2041             fiy2             = _mm_add_ps(fiy2,ty);
2042             fiz2             = _mm_add_ps(fiz2,tz);
2043
2044             fjx1             = _mm_add_ps(fjx1,tx);
2045             fjy1             = _mm_add_ps(fjy1,ty);
2046             fjz1             = _mm_add_ps(fjz1,tz);
2047
2048             }
2049
2050             /**************************
2051              * CALCULATE INTERACTIONS *
2052              **************************/
2053
2054             if (gmx_mm_any_lt(rsq22,rcutoff2))
2055             {
2056
2057             r22              = _mm_mul_ps(rsq22,rinv22);
2058
2059             /* EWALD ELECTROSTATICS */
2060
2061             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2062             ewrt             = _mm_mul_ps(r22,ewtabscale);
2063             ewitab           = _mm_cvttps_epi32(ewrt);
2064             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2065             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2066                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2067                                          &ewtabF,&ewtabFn);
2068             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2069             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2070
2071             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2072
2073             fscal            = felec;
2074
2075             fscal            = _mm_and_ps(fscal,cutoff_mask);
2076
2077             /* Calculate temporary vectorial force */
2078             tx               = _mm_mul_ps(fscal,dx22);
2079             ty               = _mm_mul_ps(fscal,dy22);
2080             tz               = _mm_mul_ps(fscal,dz22);
2081
2082             /* Update vectorial force */
2083             fix2             = _mm_add_ps(fix2,tx);
2084             fiy2             = _mm_add_ps(fiy2,ty);
2085             fiz2             = _mm_add_ps(fiz2,tz);
2086
2087             fjx2             = _mm_add_ps(fjx2,tx);
2088             fjy2             = _mm_add_ps(fjy2,ty);
2089             fjz2             = _mm_add_ps(fjz2,tz);
2090
2091             }
2092
2093             fjptrA             = f+j_coord_offsetA;
2094             fjptrB             = f+j_coord_offsetB;
2095             fjptrC             = f+j_coord_offsetC;
2096             fjptrD             = f+j_coord_offsetD;
2097
2098             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2099                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2100
2101             /* Inner loop uses 358 flops */
2102         }
2103
2104         if(jidx<j_index_end)
2105         {
2106
2107             /* Get j neighbor index, and coordinate index */
2108             jnrlistA         = jjnr[jidx];
2109             jnrlistB         = jjnr[jidx+1];
2110             jnrlistC         = jjnr[jidx+2];
2111             jnrlistD         = jjnr[jidx+3];
2112             /* Sign of each element will be negative for non-real atoms.
2113              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2114              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2115              */
2116             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2117             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
2118             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
2119             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
2120             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
2121             j_coord_offsetA  = DIM*jnrA;
2122             j_coord_offsetB  = DIM*jnrB;
2123             j_coord_offsetC  = DIM*jnrC;
2124             j_coord_offsetD  = DIM*jnrD;
2125
2126             /* load j atom coordinates */
2127             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2128                                               x+j_coord_offsetC,x+j_coord_offsetD,
2129                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2130
2131             /* Calculate displacement vector */
2132             dx00             = _mm_sub_ps(ix0,jx0);
2133             dy00             = _mm_sub_ps(iy0,jy0);
2134             dz00             = _mm_sub_ps(iz0,jz0);
2135             dx01             = _mm_sub_ps(ix0,jx1);
2136             dy01             = _mm_sub_ps(iy0,jy1);
2137             dz01             = _mm_sub_ps(iz0,jz1);
2138             dx02             = _mm_sub_ps(ix0,jx2);
2139             dy02             = _mm_sub_ps(iy0,jy2);
2140             dz02             = _mm_sub_ps(iz0,jz2);
2141             dx10             = _mm_sub_ps(ix1,jx0);
2142             dy10             = _mm_sub_ps(iy1,jy0);
2143             dz10             = _mm_sub_ps(iz1,jz0);
2144             dx11             = _mm_sub_ps(ix1,jx1);
2145             dy11             = _mm_sub_ps(iy1,jy1);
2146             dz11             = _mm_sub_ps(iz1,jz1);
2147             dx12             = _mm_sub_ps(ix1,jx2);
2148             dy12             = _mm_sub_ps(iy1,jy2);
2149             dz12             = _mm_sub_ps(iz1,jz2);
2150             dx20             = _mm_sub_ps(ix2,jx0);
2151             dy20             = _mm_sub_ps(iy2,jy0);
2152             dz20             = _mm_sub_ps(iz2,jz0);
2153             dx21             = _mm_sub_ps(ix2,jx1);
2154             dy21             = _mm_sub_ps(iy2,jy1);
2155             dz21             = _mm_sub_ps(iz2,jz1);
2156             dx22             = _mm_sub_ps(ix2,jx2);
2157             dy22             = _mm_sub_ps(iy2,jy2);
2158             dz22             = _mm_sub_ps(iz2,jz2);
2159
2160             /* Calculate squared distance and things based on it */
2161             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2162             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
2163             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
2164             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
2165             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2166             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2167             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
2168             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2169             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2170
2171             rinv00           = gmx_mm_invsqrt_ps(rsq00);
2172             rinv01           = gmx_mm_invsqrt_ps(rsq01);
2173             rinv02           = gmx_mm_invsqrt_ps(rsq02);
2174             rinv10           = gmx_mm_invsqrt_ps(rsq10);
2175             rinv11           = gmx_mm_invsqrt_ps(rsq11);
2176             rinv12           = gmx_mm_invsqrt_ps(rsq12);
2177             rinv20           = gmx_mm_invsqrt_ps(rsq20);
2178             rinv21           = gmx_mm_invsqrt_ps(rsq21);
2179             rinv22           = gmx_mm_invsqrt_ps(rsq22);
2180
2181             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
2182             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
2183             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
2184             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
2185             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
2186             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
2187             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
2188             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
2189             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
2190
2191             fjx0             = _mm_setzero_ps();
2192             fjy0             = _mm_setzero_ps();
2193             fjz0             = _mm_setzero_ps();
2194             fjx1             = _mm_setzero_ps();
2195             fjy1             = _mm_setzero_ps();
2196             fjz1             = _mm_setzero_ps();
2197             fjx2             = _mm_setzero_ps();
2198             fjy2             = _mm_setzero_ps();
2199             fjz2             = _mm_setzero_ps();
2200
2201             /**************************
2202              * CALCULATE INTERACTIONS *
2203              **************************/
2204
2205             if (gmx_mm_any_lt(rsq00,rcutoff2))
2206             {
2207
2208             r00              = _mm_mul_ps(rsq00,rinv00);
2209             r00              = _mm_andnot_ps(dummy_mask,r00);
2210
2211             /* EWALD ELECTROSTATICS */
2212
2213             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2214             ewrt             = _mm_mul_ps(r00,ewtabscale);
2215             ewitab           = _mm_cvttps_epi32(ewrt);
2216             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2217             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2218                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2219                                          &ewtabF,&ewtabFn);
2220             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2221             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
2222
2223             /* LENNARD-JONES DISPERSION/REPULSION */
2224
2225             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2226             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2227
2228             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
2229
2230             fscal            = _mm_add_ps(felec,fvdw);
2231
2232             fscal            = _mm_and_ps(fscal,cutoff_mask);
2233
2234             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2235
2236             /* Calculate temporary vectorial force */
2237             tx               = _mm_mul_ps(fscal,dx00);
2238             ty               = _mm_mul_ps(fscal,dy00);
2239             tz               = _mm_mul_ps(fscal,dz00);
2240
2241             /* Update vectorial force */
2242             fix0             = _mm_add_ps(fix0,tx);
2243             fiy0             = _mm_add_ps(fiy0,ty);
2244             fiz0             = _mm_add_ps(fiz0,tz);
2245
2246             fjx0             = _mm_add_ps(fjx0,tx);
2247             fjy0             = _mm_add_ps(fjy0,ty);
2248             fjz0             = _mm_add_ps(fjz0,tz);
2249
2250             }
2251
2252             /**************************
2253              * CALCULATE INTERACTIONS *
2254              **************************/
2255
2256             if (gmx_mm_any_lt(rsq01,rcutoff2))
2257             {
2258
2259             r01              = _mm_mul_ps(rsq01,rinv01);
2260             r01              = _mm_andnot_ps(dummy_mask,r01);
2261
2262             /* EWALD ELECTROSTATICS */
2263
2264             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2265             ewrt             = _mm_mul_ps(r01,ewtabscale);
2266             ewitab           = _mm_cvttps_epi32(ewrt);
2267             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2268             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2269                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2270                                          &ewtabF,&ewtabFn);
2271             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2272             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
2273
2274             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
2275
2276             fscal            = felec;
2277
2278             fscal            = _mm_and_ps(fscal,cutoff_mask);
2279
2280             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2281
2282             /* Calculate temporary vectorial force */
2283             tx               = _mm_mul_ps(fscal,dx01);
2284             ty               = _mm_mul_ps(fscal,dy01);
2285             tz               = _mm_mul_ps(fscal,dz01);
2286
2287             /* Update vectorial force */
2288             fix0             = _mm_add_ps(fix0,tx);
2289             fiy0             = _mm_add_ps(fiy0,ty);
2290             fiz0             = _mm_add_ps(fiz0,tz);
2291
2292             fjx1             = _mm_add_ps(fjx1,tx);
2293             fjy1             = _mm_add_ps(fjy1,ty);
2294             fjz1             = _mm_add_ps(fjz1,tz);
2295
2296             }
2297
2298             /**************************
2299              * CALCULATE INTERACTIONS *
2300              **************************/
2301
2302             if (gmx_mm_any_lt(rsq02,rcutoff2))
2303             {
2304
2305             r02              = _mm_mul_ps(rsq02,rinv02);
2306             r02              = _mm_andnot_ps(dummy_mask,r02);
2307
2308             /* EWALD ELECTROSTATICS */
2309
2310             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2311             ewrt             = _mm_mul_ps(r02,ewtabscale);
2312             ewitab           = _mm_cvttps_epi32(ewrt);
2313             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2314             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2315                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2316                                          &ewtabF,&ewtabFn);
2317             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2318             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
2319
2320             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
2321
2322             fscal            = felec;
2323
2324             fscal            = _mm_and_ps(fscal,cutoff_mask);
2325
2326             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2327
2328             /* Calculate temporary vectorial force */
2329             tx               = _mm_mul_ps(fscal,dx02);
2330             ty               = _mm_mul_ps(fscal,dy02);
2331             tz               = _mm_mul_ps(fscal,dz02);
2332
2333             /* Update vectorial force */
2334             fix0             = _mm_add_ps(fix0,tx);
2335             fiy0             = _mm_add_ps(fiy0,ty);
2336             fiz0             = _mm_add_ps(fiz0,tz);
2337
2338             fjx2             = _mm_add_ps(fjx2,tx);
2339             fjy2             = _mm_add_ps(fjy2,ty);
2340             fjz2             = _mm_add_ps(fjz2,tz);
2341
2342             }
2343
2344             /**************************
2345              * CALCULATE INTERACTIONS *
2346              **************************/
2347
2348             if (gmx_mm_any_lt(rsq10,rcutoff2))
2349             {
2350
2351             r10              = _mm_mul_ps(rsq10,rinv10);
2352             r10              = _mm_andnot_ps(dummy_mask,r10);
2353
2354             /* EWALD ELECTROSTATICS */
2355
2356             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2357             ewrt             = _mm_mul_ps(r10,ewtabscale);
2358             ewitab           = _mm_cvttps_epi32(ewrt);
2359             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2360             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2361                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2362                                          &ewtabF,&ewtabFn);
2363             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2364             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
2365
2366             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
2367
2368             fscal            = felec;
2369
2370             fscal            = _mm_and_ps(fscal,cutoff_mask);
2371
2372             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2373
2374             /* Calculate temporary vectorial force */
2375             tx               = _mm_mul_ps(fscal,dx10);
2376             ty               = _mm_mul_ps(fscal,dy10);
2377             tz               = _mm_mul_ps(fscal,dz10);
2378
2379             /* Update vectorial force */
2380             fix1             = _mm_add_ps(fix1,tx);
2381             fiy1             = _mm_add_ps(fiy1,ty);
2382             fiz1             = _mm_add_ps(fiz1,tz);
2383
2384             fjx0             = _mm_add_ps(fjx0,tx);
2385             fjy0             = _mm_add_ps(fjy0,ty);
2386             fjz0             = _mm_add_ps(fjz0,tz);
2387
2388             }
2389
2390             /**************************
2391              * CALCULATE INTERACTIONS *
2392              **************************/
2393
2394             if (gmx_mm_any_lt(rsq11,rcutoff2))
2395             {
2396
2397             r11              = _mm_mul_ps(rsq11,rinv11);
2398             r11              = _mm_andnot_ps(dummy_mask,r11);
2399
2400             /* EWALD ELECTROSTATICS */
2401
2402             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2403             ewrt             = _mm_mul_ps(r11,ewtabscale);
2404             ewitab           = _mm_cvttps_epi32(ewrt);
2405             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2406             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2407                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2408                                          &ewtabF,&ewtabFn);
2409             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2410             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2411
2412             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
2413
2414             fscal            = felec;
2415
2416             fscal            = _mm_and_ps(fscal,cutoff_mask);
2417
2418             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2419
2420             /* Calculate temporary vectorial force */
2421             tx               = _mm_mul_ps(fscal,dx11);
2422             ty               = _mm_mul_ps(fscal,dy11);
2423             tz               = _mm_mul_ps(fscal,dz11);
2424
2425             /* Update vectorial force */
2426             fix1             = _mm_add_ps(fix1,tx);
2427             fiy1             = _mm_add_ps(fiy1,ty);
2428             fiz1             = _mm_add_ps(fiz1,tz);
2429
2430             fjx1             = _mm_add_ps(fjx1,tx);
2431             fjy1             = _mm_add_ps(fjy1,ty);
2432             fjz1             = _mm_add_ps(fjz1,tz);
2433
2434             }
2435
2436             /**************************
2437              * CALCULATE INTERACTIONS *
2438              **************************/
2439
2440             if (gmx_mm_any_lt(rsq12,rcutoff2))
2441             {
2442
2443             r12              = _mm_mul_ps(rsq12,rinv12);
2444             r12              = _mm_andnot_ps(dummy_mask,r12);
2445
2446             /* EWALD ELECTROSTATICS */
2447
2448             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2449             ewrt             = _mm_mul_ps(r12,ewtabscale);
2450             ewitab           = _mm_cvttps_epi32(ewrt);
2451             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2452             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2453                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2454                                          &ewtabF,&ewtabFn);
2455             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2456             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2457
2458             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
2459
2460             fscal            = felec;
2461
2462             fscal            = _mm_and_ps(fscal,cutoff_mask);
2463
2464             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2465
2466             /* Calculate temporary vectorial force */
2467             tx               = _mm_mul_ps(fscal,dx12);
2468             ty               = _mm_mul_ps(fscal,dy12);
2469             tz               = _mm_mul_ps(fscal,dz12);
2470
2471             /* Update vectorial force */
2472             fix1             = _mm_add_ps(fix1,tx);
2473             fiy1             = _mm_add_ps(fiy1,ty);
2474             fiz1             = _mm_add_ps(fiz1,tz);
2475
2476             fjx2             = _mm_add_ps(fjx2,tx);
2477             fjy2             = _mm_add_ps(fjy2,ty);
2478             fjz2             = _mm_add_ps(fjz2,tz);
2479
2480             }
2481
2482             /**************************
2483              * CALCULATE INTERACTIONS *
2484              **************************/
2485
2486             if (gmx_mm_any_lt(rsq20,rcutoff2))
2487             {
2488
2489             r20              = _mm_mul_ps(rsq20,rinv20);
2490             r20              = _mm_andnot_ps(dummy_mask,r20);
2491
2492             /* EWALD ELECTROSTATICS */
2493
2494             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2495             ewrt             = _mm_mul_ps(r20,ewtabscale);
2496             ewitab           = _mm_cvttps_epi32(ewrt);
2497             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2498             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2499                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2500                                          &ewtabF,&ewtabFn);
2501             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2502             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2503
2504             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
2505
2506             fscal            = felec;
2507
2508             fscal            = _mm_and_ps(fscal,cutoff_mask);
2509
2510             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2511
2512             /* Calculate temporary vectorial force */
2513             tx               = _mm_mul_ps(fscal,dx20);
2514             ty               = _mm_mul_ps(fscal,dy20);
2515             tz               = _mm_mul_ps(fscal,dz20);
2516
2517             /* Update vectorial force */
2518             fix2             = _mm_add_ps(fix2,tx);
2519             fiy2             = _mm_add_ps(fiy2,ty);
2520             fiz2             = _mm_add_ps(fiz2,tz);
2521
2522             fjx0             = _mm_add_ps(fjx0,tx);
2523             fjy0             = _mm_add_ps(fjy0,ty);
2524             fjz0             = _mm_add_ps(fjz0,tz);
2525
2526             }
2527
2528             /**************************
2529              * CALCULATE INTERACTIONS *
2530              **************************/
2531
2532             if (gmx_mm_any_lt(rsq21,rcutoff2))
2533             {
2534
2535             r21              = _mm_mul_ps(rsq21,rinv21);
2536             r21              = _mm_andnot_ps(dummy_mask,r21);
2537
2538             /* EWALD ELECTROSTATICS */
2539
2540             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2541             ewrt             = _mm_mul_ps(r21,ewtabscale);
2542             ewitab           = _mm_cvttps_epi32(ewrt);
2543             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2544             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2545                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2546                                          &ewtabF,&ewtabFn);
2547             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2548             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2549
2550             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2551
2552             fscal            = felec;
2553
2554             fscal            = _mm_and_ps(fscal,cutoff_mask);
2555
2556             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2557
2558             /* Calculate temporary vectorial force */
2559             tx               = _mm_mul_ps(fscal,dx21);
2560             ty               = _mm_mul_ps(fscal,dy21);
2561             tz               = _mm_mul_ps(fscal,dz21);
2562
2563             /* Update vectorial force */
2564             fix2             = _mm_add_ps(fix2,tx);
2565             fiy2             = _mm_add_ps(fiy2,ty);
2566             fiz2             = _mm_add_ps(fiz2,tz);
2567
2568             fjx1             = _mm_add_ps(fjx1,tx);
2569             fjy1             = _mm_add_ps(fjy1,ty);
2570             fjz1             = _mm_add_ps(fjz1,tz);
2571
2572             }
2573
2574             /**************************
2575              * CALCULATE INTERACTIONS *
2576              **************************/
2577
2578             if (gmx_mm_any_lt(rsq22,rcutoff2))
2579             {
2580
2581             r22              = _mm_mul_ps(rsq22,rinv22);
2582             r22              = _mm_andnot_ps(dummy_mask,r22);
2583
2584             /* EWALD ELECTROSTATICS */
2585
2586             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2587             ewrt             = _mm_mul_ps(r22,ewtabscale);
2588             ewitab           = _mm_cvttps_epi32(ewrt);
2589             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2590             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2591                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2592                                          &ewtabF,&ewtabFn);
2593             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2594             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2595
2596             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2597
2598             fscal            = felec;
2599
2600             fscal            = _mm_and_ps(fscal,cutoff_mask);
2601
2602             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2603
2604             /* Calculate temporary vectorial force */
2605             tx               = _mm_mul_ps(fscal,dx22);
2606             ty               = _mm_mul_ps(fscal,dy22);
2607             tz               = _mm_mul_ps(fscal,dz22);
2608
2609             /* Update vectorial force */
2610             fix2             = _mm_add_ps(fix2,tx);
2611             fiy2             = _mm_add_ps(fiy2,ty);
2612             fiz2             = _mm_add_ps(fiz2,tz);
2613
2614             fjx2             = _mm_add_ps(fjx2,tx);
2615             fjy2             = _mm_add_ps(fjy2,ty);
2616             fjz2             = _mm_add_ps(fjz2,tz);
2617
2618             }
2619
2620             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2621             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2622             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2623             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2624
2625             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2626                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2627
2628             /* Inner loop uses 367 flops */
2629         }
2630
2631         /* End of innermost loop */
2632
2633         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2634                                               f+i_coord_offset,fshift+i_shift_offset);
2635
2636         /* Increment number of inner iterations */
2637         inneriter                  += j_index_end - j_index_start;
2638
2639         /* Outer loop uses 18 flops */
2640     }
2641
2642     /* Increment number of outer iterations */
2643     outeriter        += nri;
2644
2645     /* Update outer/inner flops */
2646
2647     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*367);
2648 }