src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_sse2_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse2_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_VF_sse2_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwioffset3;
  86     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     int              vdwjidx3A,vdwjidx3B;
  94     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  95     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 102     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 103     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 104     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 105     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     int              nvdwtype;
 108     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 109     int              *vdwtype;
 110     real             *vdwparam;
 111     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 112     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 113     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 114     real             rswitch_scalar,d_scalar;
 115     __m128d          dummy_mask,cutoff_mask;
 116     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 117     __m128d          one     = _mm_set1_pd(1.0);
 118     __m128d          two     = _mm_set1_pd(2.0);
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = _mm_set1_pd(fr->ic->epsfac);
 131     charge           = mdatoms->chargeA;
 132     krf              = _mm_set1_pd(fr->ic->k_rf);
 133     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 134     crf              = _mm_set1_pd(fr->ic->c_rf);
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     /* Setup water-specific parameters */
 140     inr              = nlist->iinr[0];
 141     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 142     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 143     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 144     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 145
 146     jq1              = _mm_set1_pd(charge[inr+1]);
 147     jq2              = _mm_set1_pd(charge[inr+2]);
 148     jq3              = _mm_set1_pd(charge[inr+3]);
 149     vdwjidx0A        = 2*vdwtype[inr+0];
 150     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 151     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 152     qq11             = _mm_mul_pd(iq1,jq1);
 153     qq12             = _mm_mul_pd(iq1,jq2);
 154     qq13             = _mm_mul_pd(iq1,jq3);
 155     qq21             = _mm_mul_pd(iq2,jq1);
 156     qq22             = _mm_mul_pd(iq2,jq2);
 157     qq23             = _mm_mul_pd(iq2,jq3);
 158     qq31             = _mm_mul_pd(iq3,jq1);
 159     qq32             = _mm_mul_pd(iq3,jq2);
 160     qq33             = _mm_mul_pd(iq3,jq3);
 161
 162     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 163     rcutoff_scalar   = fr->ic->rcoulomb;
 164     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 165     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 166
 167     rswitch_scalar   = fr->ic->rvdw_switch;
 168     rswitch          = _mm_set1_pd(rswitch_scalar);
 169     /* Setup switch parameters */
 170     d_scalar         = rcutoff_scalar-rswitch_scalar;
 171     d                = _mm_set1_pd(d_scalar);
 172     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 173     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 174     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 175     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 176     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 177     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 178
 179     /* Avoid stupid compiler warnings */
 180     jnrA = jnrB = 0;
 181     j_coord_offsetA = 0;
 182     j_coord_offsetB = 0;
 183
 184     outeriter        = 0;
 185     inneriter        = 0;
 186
 187     /* Start outer loop over neighborlists */
 188     for(iidx=0; iidx<nri; iidx++)
 189     {
 190         /* Load shift vector for this list */
 191         i_shift_offset   = DIM*shiftidx[iidx];
 192
 193         /* Load limits for loop over neighbors */
 194         j_index_start    = jindex[iidx];
 195         j_index_end      = jindex[iidx+1];
 196
 197         /* Get outer coordinate index */
 198         inr              = iinr[iidx];
 199         i_coord_offset   = DIM*inr;
 200
 201         /* Load i particle coords and add shift vector */
 202         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 203                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 204
 205         fix0             = _mm_setzero_pd();
 206         fiy0             = _mm_setzero_pd();
 207         fiz0             = _mm_setzero_pd();
 208         fix1             = _mm_setzero_pd();
 209         fiy1             = _mm_setzero_pd();
 210         fiz1             = _mm_setzero_pd();
 211         fix2             = _mm_setzero_pd();
 212         fiy2             = _mm_setzero_pd();
 213         fiz2             = _mm_setzero_pd();
 214         fix3             = _mm_setzero_pd();
 215         fiy3             = _mm_setzero_pd();
 216         fiz3             = _mm_setzero_pd();
 217
 218         /* Reset potential sums */
 219         velecsum         = _mm_setzero_pd();
 220         vvdwsum          = _mm_setzero_pd();
 221
 222         /* Start inner kernel loop */
 223         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 224         {
 225
 226             /* Get j neighbor index, and coordinate index */
 227             jnrA             = jjnr[jidx];
 228             jnrB             = jjnr[jidx+1];
 229             j_coord_offsetA  = DIM*jnrA;
 230             j_coord_offsetB  = DIM*jnrB;
 231
 232             /* load j atom coordinates */
 233             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 234                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 235                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 236
 237             /* Calculate displacement vector */
 238             dx00             = _mm_sub_pd(ix0,jx0);
 239             dy00             = _mm_sub_pd(iy0,jy0);
 240             dz00             = _mm_sub_pd(iz0,jz0);
 241             dx11             = _mm_sub_pd(ix1,jx1);
 242             dy11             = _mm_sub_pd(iy1,jy1);
 243             dz11             = _mm_sub_pd(iz1,jz1);
 244             dx12             = _mm_sub_pd(ix1,jx2);
 245             dy12             = _mm_sub_pd(iy1,jy2);
 246             dz12             = _mm_sub_pd(iz1,jz2);
 247             dx13             = _mm_sub_pd(ix1,jx3);
 248             dy13             = _mm_sub_pd(iy1,jy3);
 249             dz13             = _mm_sub_pd(iz1,jz3);
 250             dx21             = _mm_sub_pd(ix2,jx1);
 251             dy21             = _mm_sub_pd(iy2,jy1);
 252             dz21             = _mm_sub_pd(iz2,jz1);
 253             dx22             = _mm_sub_pd(ix2,jx2);
 254             dy22             = _mm_sub_pd(iy2,jy2);
 255             dz22             = _mm_sub_pd(iz2,jz2);
 256             dx23             = _mm_sub_pd(ix2,jx3);
 257             dy23             = _mm_sub_pd(iy2,jy3);
 258             dz23             = _mm_sub_pd(iz2,jz3);
 259             dx31             = _mm_sub_pd(ix3,jx1);
 260             dy31             = _mm_sub_pd(iy3,jy1);
 261             dz31             = _mm_sub_pd(iz3,jz1);
 262             dx32             = _mm_sub_pd(ix3,jx2);
 263             dy32             = _mm_sub_pd(iy3,jy2);
 264             dz32             = _mm_sub_pd(iz3,jz2);
 265             dx33             = _mm_sub_pd(ix3,jx3);
 266             dy33             = _mm_sub_pd(iy3,jy3);
 267             dz33             = _mm_sub_pd(iz3,jz3);
 268
 269             /* Calculate squared distance and things based on it */
 270             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 271             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 272             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 273             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 274             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 275             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 276             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 277             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 278             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 279             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 280
 281             rinv00           = sse2_invsqrt_d(rsq00);
 282             rinv11           = sse2_invsqrt_d(rsq11);
 283             rinv12           = sse2_invsqrt_d(rsq12);
 284             rinv13           = sse2_invsqrt_d(rsq13);
 285             rinv21           = sse2_invsqrt_d(rsq21);
 286             rinv22           = sse2_invsqrt_d(rsq22);
 287             rinv23           = sse2_invsqrt_d(rsq23);
 288             rinv31           = sse2_invsqrt_d(rsq31);
 289             rinv32           = sse2_invsqrt_d(rsq32);
 290             rinv33           = sse2_invsqrt_d(rsq33);
 291
 292             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 293             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 294             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 295             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 296             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 297             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 298             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 299             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 300             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 301             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 302
 303             fjx0             = _mm_setzero_pd();
 304             fjy0             = _mm_setzero_pd();
 305             fjz0             = _mm_setzero_pd();
 306             fjx1             = _mm_setzero_pd();
 307             fjy1             = _mm_setzero_pd();
 308             fjz1             = _mm_setzero_pd();
 309             fjx2             = _mm_setzero_pd();
 310             fjy2             = _mm_setzero_pd();
 311             fjz2             = _mm_setzero_pd();
 312             fjx3             = _mm_setzero_pd();
 313             fjy3             = _mm_setzero_pd();
 314             fjz3             = _mm_setzero_pd();
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             if (gmx_mm_any_lt(rsq00,rcutoff2))
 321             {
 322
 323             r00              = _mm_mul_pd(rsq00,rinv00);
 324
 325             /* LENNARD-JONES DISPERSION/REPULSION */
 326
 327             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 328             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 329             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 330             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 331             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 332
 333             d                = _mm_sub_pd(r00,rswitch);
 334             d                = _mm_max_pd(d,_mm_setzero_pd());
 335             d2               = _mm_mul_pd(d,d);
 336             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 337
 338             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 339
 340             /* Evaluate switch function */
 341             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 342             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 343             vvdw             = _mm_mul_pd(vvdw,sw);
 344             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 348             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 349
 350             fscal            = fvdw;
 351
 352             fscal            = _mm_and_pd(fscal,cutoff_mask);
 353
 354             /* Calculate temporary vectorial force */
 355             tx               = _mm_mul_pd(fscal,dx00);
 356             ty               = _mm_mul_pd(fscal,dy00);
 357             tz               = _mm_mul_pd(fscal,dz00);
 358
 359             /* Update vectorial force */
 360             fix0             = _mm_add_pd(fix0,tx);
 361             fiy0             = _mm_add_pd(fiy0,ty);
 362             fiz0             = _mm_add_pd(fiz0,tz);
 363
 364             fjx0             = _mm_add_pd(fjx0,tx);
 365             fjy0             = _mm_add_pd(fjy0,ty);
 366             fjz0             = _mm_add_pd(fjz0,tz);
 367
 368             }
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             if (gmx_mm_any_lt(rsq11,rcutoff2))
 375             {
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 379             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 380
 381             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velec            = _mm_and_pd(velec,cutoff_mask);
 385             velecsum         = _mm_add_pd(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             fscal            = _mm_and_pd(fscal,cutoff_mask);
 390
 391             /* Calculate temporary vectorial force */
 392             tx               = _mm_mul_pd(fscal,dx11);
 393             ty               = _mm_mul_pd(fscal,dy11);
 394             tz               = _mm_mul_pd(fscal,dz11);
 395
 396             /* Update vectorial force */
 397             fix1             = _mm_add_pd(fix1,tx);
 398             fiy1             = _mm_add_pd(fiy1,ty);
 399             fiz1             = _mm_add_pd(fiz1,tz);
 400
 401             fjx1             = _mm_add_pd(fjx1,tx);
 402             fjy1             = _mm_add_pd(fjy1,ty);
 403             fjz1             = _mm_add_pd(fjz1,tz);
 404
 405             }
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             if (gmx_mm_any_lt(rsq12,rcutoff2))
 412             {
 413
 414             /* REACTION-FIELD ELECTROSTATICS */
 415             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 416             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 417
 418             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velec            = _mm_and_pd(velec,cutoff_mask);
 422             velecsum         = _mm_add_pd(velecsum,velec);
 423
 424             fscal            = felec;
 425
 426             fscal            = _mm_and_pd(fscal,cutoff_mask);
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm_mul_pd(fscal,dx12);
 430             ty               = _mm_mul_pd(fscal,dy12);
 431             tz               = _mm_mul_pd(fscal,dz12);
 432
 433             /* Update vectorial force */
 434             fix1             = _mm_add_pd(fix1,tx);
 435             fiy1             = _mm_add_pd(fiy1,ty);
 436             fiz1             = _mm_add_pd(fiz1,tz);
 437
 438             fjx2             = _mm_add_pd(fjx2,tx);
 439             fjy2             = _mm_add_pd(fjy2,ty);
 440             fjz2             = _mm_add_pd(fjz2,tz);
 441
 442             }
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             if (gmx_mm_any_lt(rsq13,rcutoff2))
 449             {
 450
 451             /* REACTION-FIELD ELECTROSTATICS */
 452             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
 453             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
 454
 455             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
 456
 457             /* Update potential sum for this i atom from the interaction with this j atom. */
 458             velec            = _mm_and_pd(velec,cutoff_mask);
 459             velecsum         = _mm_add_pd(velecsum,velec);
 460
 461             fscal            = felec;
 462
 463             fscal            = _mm_and_pd(fscal,cutoff_mask);
 464
 465             /* Calculate temporary vectorial force */
 466             tx               = _mm_mul_pd(fscal,dx13);
 467             ty               = _mm_mul_pd(fscal,dy13);
 468             tz               = _mm_mul_pd(fscal,dz13);
 469
 470             /* Update vectorial force */
 471             fix1             = _mm_add_pd(fix1,tx);
 472             fiy1             = _mm_add_pd(fiy1,ty);
 473             fiz1             = _mm_add_pd(fiz1,tz);
 474
 475             fjx3             = _mm_add_pd(fjx3,tx);
 476             fjy3             = _mm_add_pd(fjy3,ty);
 477             fjz3             = _mm_add_pd(fjz3,tz);
 478
 479             }
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             if (gmx_mm_any_lt(rsq21,rcutoff2))
 486             {
 487
 488             /* REACTION-FIELD ELECTROSTATICS */
 489             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 490             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 491
 492             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 493
 494             /* Update potential sum for this i atom from the interaction with this j atom. */
 495             velec            = _mm_and_pd(velec,cutoff_mask);
 496             velecsum         = _mm_add_pd(velecsum,velec);
 497
 498             fscal            = felec;
 499
 500             fscal            = _mm_and_pd(fscal,cutoff_mask);
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = _mm_mul_pd(fscal,dx21);
 504             ty               = _mm_mul_pd(fscal,dy21);
 505             tz               = _mm_mul_pd(fscal,dz21);
 506
 507             /* Update vectorial force */
 508             fix2             = _mm_add_pd(fix2,tx);
 509             fiy2             = _mm_add_pd(fiy2,ty);
 510             fiz2             = _mm_add_pd(fiz2,tz);
 511
 512             fjx1             = _mm_add_pd(fjx1,tx);
 513             fjy1             = _mm_add_pd(fjy1,ty);
 514             fjz1             = _mm_add_pd(fjz1,tz);
 515
 516             }
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             if (gmx_mm_any_lt(rsq22,rcutoff2))
 523             {
 524
 525             /* REACTION-FIELD ELECTROSTATICS */
 526             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 527             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 528
 529             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 530
 531             /* Update potential sum for this i atom from the interaction with this j atom. */
 532             velec            = _mm_and_pd(velec,cutoff_mask);
 533             velecsum         = _mm_add_pd(velecsum,velec);
 534
 535             fscal            = felec;
 536
 537             fscal            = _mm_and_pd(fscal,cutoff_mask);
 538
 539             /* Calculate temporary vectorial force */
 540             tx               = _mm_mul_pd(fscal,dx22);
 541             ty               = _mm_mul_pd(fscal,dy22);
 542             tz               = _mm_mul_pd(fscal,dz22);
 543
 544             /* Update vectorial force */
 545             fix2             = _mm_add_pd(fix2,tx);
 546             fiy2             = _mm_add_pd(fiy2,ty);
 547             fiz2             = _mm_add_pd(fiz2,tz);
 548
 549             fjx2             = _mm_add_pd(fjx2,tx);
 550             fjy2             = _mm_add_pd(fjy2,ty);
 551             fjz2             = _mm_add_pd(fjz2,tz);
 552
 553             }
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             if (gmx_mm_any_lt(rsq23,rcutoff2))
 560             {
 561
 562             /* REACTION-FIELD ELECTROSTATICS */
 563             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
 564             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
 565
 566             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
 567
 568             /* Update potential sum for this i atom from the interaction with this j atom. */
 569             velec            = _mm_and_pd(velec,cutoff_mask);
 570             velecsum         = _mm_add_pd(velecsum,velec);
 571
 572             fscal            = felec;
 573
 574             fscal            = _mm_and_pd(fscal,cutoff_mask);
 575
 576             /* Calculate temporary vectorial force */
 577             tx               = _mm_mul_pd(fscal,dx23);
 578             ty               = _mm_mul_pd(fscal,dy23);
 579             tz               = _mm_mul_pd(fscal,dz23);
 580
 581             /* Update vectorial force */
 582             fix2             = _mm_add_pd(fix2,tx);
 583             fiy2             = _mm_add_pd(fiy2,ty);
 584             fiz2             = _mm_add_pd(fiz2,tz);
 585
 586             fjx3             = _mm_add_pd(fjx3,tx);
 587             fjy3             = _mm_add_pd(fjy3,ty);
 588             fjz3             = _mm_add_pd(fjz3,tz);
 589
 590             }
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             if (gmx_mm_any_lt(rsq31,rcutoff2))
 597             {
 598
 599             /* REACTION-FIELD ELECTROSTATICS */
 600             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
 601             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
 602
 603             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
 604
 605             /* Update potential sum for this i atom from the interaction with this j atom. */
 606             velec            = _mm_and_pd(velec,cutoff_mask);
 607             velecsum         = _mm_add_pd(velecsum,velec);
 608
 609             fscal            = felec;
 610
 611             fscal            = _mm_and_pd(fscal,cutoff_mask);
 612
 613             /* Calculate temporary vectorial force */
 614             tx               = _mm_mul_pd(fscal,dx31);
 615             ty               = _mm_mul_pd(fscal,dy31);
 616             tz               = _mm_mul_pd(fscal,dz31);
 617
 618             /* Update vectorial force */
 619             fix3             = _mm_add_pd(fix3,tx);
 620             fiy3             = _mm_add_pd(fiy3,ty);
 621             fiz3             = _mm_add_pd(fiz3,tz);
 622
 623             fjx1             = _mm_add_pd(fjx1,tx);
 624             fjy1             = _mm_add_pd(fjy1,ty);
 625             fjz1             = _mm_add_pd(fjz1,tz);
 626
 627             }
 628
 629             /**************************
 630              * CALCULATE INTERACTIONS *
 631              **************************/
 632
 633             if (gmx_mm_any_lt(rsq32,rcutoff2))
 634             {
 635
 636             /* REACTION-FIELD ELECTROSTATICS */
 637             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
 638             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
 639
 640             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
 641
 642             /* Update potential sum for this i atom from the interaction with this j atom. */
 643             velec            = _mm_and_pd(velec,cutoff_mask);
 644             velecsum         = _mm_add_pd(velecsum,velec);
 645
 646             fscal            = felec;
 647
 648             fscal            = _mm_and_pd(fscal,cutoff_mask);
 649
 650             /* Calculate temporary vectorial force */
 651             tx               = _mm_mul_pd(fscal,dx32);
 652             ty               = _mm_mul_pd(fscal,dy32);
 653             tz               = _mm_mul_pd(fscal,dz32);
 654
 655             /* Update vectorial force */
 656             fix3             = _mm_add_pd(fix3,tx);
 657             fiy3             = _mm_add_pd(fiy3,ty);
 658             fiz3             = _mm_add_pd(fiz3,tz);
 659
 660             fjx2             = _mm_add_pd(fjx2,tx);
 661             fjy2             = _mm_add_pd(fjy2,ty);
 662             fjz2             = _mm_add_pd(fjz2,tz);
 663
 664             }
 665
 666             /**************************
 667              * CALCULATE INTERACTIONS *
 668              **************************/
 669
 670             if (gmx_mm_any_lt(rsq33,rcutoff2))
 671             {
 672
 673             /* REACTION-FIELD ELECTROSTATICS */
 674             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
 675             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
 676
 677             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
 678
 679             /* Update potential sum for this i atom from the interaction with this j atom. */
 680             velec            = _mm_and_pd(velec,cutoff_mask);
 681             velecsum         = _mm_add_pd(velecsum,velec);
 682
 683             fscal            = felec;
 684
 685             fscal            = _mm_and_pd(fscal,cutoff_mask);
 686
 687             /* Calculate temporary vectorial force */
 688             tx               = _mm_mul_pd(fscal,dx33);
 689             ty               = _mm_mul_pd(fscal,dy33);
 690             tz               = _mm_mul_pd(fscal,dz33);
 691
 692             /* Update vectorial force */
 693             fix3             = _mm_add_pd(fix3,tx);
 694             fiy3             = _mm_add_pd(fiy3,ty);
 695             fiz3             = _mm_add_pd(fiz3,tz);
 696
 697             fjx3             = _mm_add_pd(fjx3,tx);
 698             fjy3             = _mm_add_pd(fjy3,ty);
 699             fjz3             = _mm_add_pd(fjz3,tz);
 700
 701             }
 702
 703             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 704
 705             /* Inner loop uses 386 flops */
 706         }
 707
 708         if(jidx<j_index_end)
 709         {
 710
 711             jnrA             = jjnr[jidx];
 712             j_coord_offsetA  = DIM*jnrA;
 713
 714             /* load j atom coordinates */
 715             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 716                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 717                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 718
 719             /* Calculate displacement vector */
 720             dx00             = _mm_sub_pd(ix0,jx0);
 721             dy00             = _mm_sub_pd(iy0,jy0);
 722             dz00             = _mm_sub_pd(iz0,jz0);
 723             dx11             = _mm_sub_pd(ix1,jx1);
 724             dy11             = _mm_sub_pd(iy1,jy1);
 725             dz11             = _mm_sub_pd(iz1,jz1);
 726             dx12             = _mm_sub_pd(ix1,jx2);
 727             dy12             = _mm_sub_pd(iy1,jy2);
 728             dz12             = _mm_sub_pd(iz1,jz2);
 729             dx13             = _mm_sub_pd(ix1,jx3);
 730             dy13             = _mm_sub_pd(iy1,jy3);
 731             dz13             = _mm_sub_pd(iz1,jz3);
 732             dx21             = _mm_sub_pd(ix2,jx1);
 733             dy21             = _mm_sub_pd(iy2,jy1);
 734             dz21             = _mm_sub_pd(iz2,jz1);
 735             dx22             = _mm_sub_pd(ix2,jx2);
 736             dy22             = _mm_sub_pd(iy2,jy2);
 737             dz22             = _mm_sub_pd(iz2,jz2);
 738             dx23             = _mm_sub_pd(ix2,jx3);
 739             dy23             = _mm_sub_pd(iy2,jy3);
 740             dz23             = _mm_sub_pd(iz2,jz3);
 741             dx31             = _mm_sub_pd(ix3,jx1);
 742             dy31             = _mm_sub_pd(iy3,jy1);
 743             dz31             = _mm_sub_pd(iz3,jz1);
 744             dx32             = _mm_sub_pd(ix3,jx2);
 745             dy32             = _mm_sub_pd(iy3,jy2);
 746             dz32             = _mm_sub_pd(iz3,jz2);
 747             dx33             = _mm_sub_pd(ix3,jx3);
 748             dy33             = _mm_sub_pd(iy3,jy3);
 749             dz33             = _mm_sub_pd(iz3,jz3);
 750
 751             /* Calculate squared distance and things based on it */
 752             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 753             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 754             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 755             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 756             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 757             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 758             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 759             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 760             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 761             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 762
 763             rinv00           = sse2_invsqrt_d(rsq00);
 764             rinv11           = sse2_invsqrt_d(rsq11);
 765             rinv12           = sse2_invsqrt_d(rsq12);
 766             rinv13           = sse2_invsqrt_d(rsq13);
 767             rinv21           = sse2_invsqrt_d(rsq21);
 768             rinv22           = sse2_invsqrt_d(rsq22);
 769             rinv23           = sse2_invsqrt_d(rsq23);
 770             rinv31           = sse2_invsqrt_d(rsq31);
 771             rinv32           = sse2_invsqrt_d(rsq32);
 772             rinv33           = sse2_invsqrt_d(rsq33);
 773
 774             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 775             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 776             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 777             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 778             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 779             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 780             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 781             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 782             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 783             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 784
 785             fjx0             = _mm_setzero_pd();
 786             fjy0             = _mm_setzero_pd();
 787             fjz0             = _mm_setzero_pd();
 788             fjx1             = _mm_setzero_pd();
 789             fjy1             = _mm_setzero_pd();
 790             fjz1             = _mm_setzero_pd();
 791             fjx2             = _mm_setzero_pd();
 792             fjy2             = _mm_setzero_pd();
 793             fjz2             = _mm_setzero_pd();
 794             fjx3             = _mm_setzero_pd();
 795             fjy3             = _mm_setzero_pd();
 796             fjz3             = _mm_setzero_pd();
 797
 798             /**************************
 799              * CALCULATE INTERACTIONS *
 800              **************************/
 801
 802             if (gmx_mm_any_lt(rsq00,rcutoff2))
 803             {
 804
 805             r00              = _mm_mul_pd(rsq00,rinv00);
 806
 807             /* LENNARD-JONES DISPERSION/REPULSION */
 808
 809             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 810             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 811             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 812             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 813             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 814
 815             d                = _mm_sub_pd(r00,rswitch);
 816             d                = _mm_max_pd(d,_mm_setzero_pd());
 817             d2               = _mm_mul_pd(d,d);
 818             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 819
 820             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 821
 822             /* Evaluate switch function */
 823             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 824             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 825             vvdw             = _mm_mul_pd(vvdw,sw);
 826             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 827
 828             /* Update potential sum for this i atom from the interaction with this j atom. */
 829             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 830             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 831             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 832
 833             fscal            = fvdw;
 834
 835             fscal            = _mm_and_pd(fscal,cutoff_mask);
 836
 837             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 838
 839             /* Calculate temporary vectorial force */
 840             tx               = _mm_mul_pd(fscal,dx00);
 841             ty               = _mm_mul_pd(fscal,dy00);
 842             tz               = _mm_mul_pd(fscal,dz00);
 843
 844             /* Update vectorial force */
 845             fix0             = _mm_add_pd(fix0,tx);
 846             fiy0             = _mm_add_pd(fiy0,ty);
 847             fiz0             = _mm_add_pd(fiz0,tz);
 848
 849             fjx0             = _mm_add_pd(fjx0,tx);
 850             fjy0             = _mm_add_pd(fjy0,ty);
 851             fjz0             = _mm_add_pd(fjz0,tz);
 852
 853             }
 854
 855             /**************************
 856              * CALCULATE INTERACTIONS *
 857              **************************/
 858
 859             if (gmx_mm_any_lt(rsq11,rcutoff2))
 860             {
 861
 862             /* REACTION-FIELD ELECTROSTATICS */
 863             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 864             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 865
 866             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 867
 868             /* Update potential sum for this i atom from the interaction with this j atom. */
 869             velec            = _mm_and_pd(velec,cutoff_mask);
 870             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 871             velecsum         = _mm_add_pd(velecsum,velec);
 872
 873             fscal            = felec;
 874
 875             fscal            = _mm_and_pd(fscal,cutoff_mask);
 876
 877             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 878
 879             /* Calculate temporary vectorial force */
 880             tx               = _mm_mul_pd(fscal,dx11);
 881             ty               = _mm_mul_pd(fscal,dy11);
 882             tz               = _mm_mul_pd(fscal,dz11);
 883
 884             /* Update vectorial force */
 885             fix1             = _mm_add_pd(fix1,tx);
 886             fiy1             = _mm_add_pd(fiy1,ty);
 887             fiz1             = _mm_add_pd(fiz1,tz);
 888
 889             fjx1             = _mm_add_pd(fjx1,tx);
 890             fjy1             = _mm_add_pd(fjy1,ty);
 891             fjz1             = _mm_add_pd(fjz1,tz);
 892
 893             }
 894
 895             /**************************
 896              * CALCULATE INTERACTIONS *
 897              **************************/
 898
 899             if (gmx_mm_any_lt(rsq12,rcutoff2))
 900             {
 901
 902             /* REACTION-FIELD ELECTROSTATICS */
 903             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 904             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 905
 906             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 907
 908             /* Update potential sum for this i atom from the interaction with this j atom. */
 909             velec            = _mm_and_pd(velec,cutoff_mask);
 910             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 911             velecsum         = _mm_add_pd(velecsum,velec);
 912
 913             fscal            = felec;
 914
 915             fscal            = _mm_and_pd(fscal,cutoff_mask);
 916
 917             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = _mm_mul_pd(fscal,dx12);
 921             ty               = _mm_mul_pd(fscal,dy12);
 922             tz               = _mm_mul_pd(fscal,dz12);
 923
 924             /* Update vectorial force */
 925             fix1             = _mm_add_pd(fix1,tx);
 926             fiy1             = _mm_add_pd(fiy1,ty);
 927             fiz1             = _mm_add_pd(fiz1,tz);
 928
 929             fjx2             = _mm_add_pd(fjx2,tx);
 930             fjy2             = _mm_add_pd(fjy2,ty);
 931             fjz2             = _mm_add_pd(fjz2,tz);
 932
 933             }
 934
 935             /**************************
 936              * CALCULATE INTERACTIONS *
 937              **************************/
 938
 939             if (gmx_mm_any_lt(rsq13,rcutoff2))
 940             {
 941
 942             /* REACTION-FIELD ELECTROSTATICS */
 943             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
 944             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
 945
 946             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
 947
 948             /* Update potential sum for this i atom from the interaction with this j atom. */
 949             velec            = _mm_and_pd(velec,cutoff_mask);
 950             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 951             velecsum         = _mm_add_pd(velecsum,velec);
 952
 953             fscal            = felec;
 954
 955             fscal            = _mm_and_pd(fscal,cutoff_mask);
 956
 957             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 958
 959             /* Calculate temporary vectorial force */
 960             tx               = _mm_mul_pd(fscal,dx13);
 961             ty               = _mm_mul_pd(fscal,dy13);
 962             tz               = _mm_mul_pd(fscal,dz13);
 963
 964             /* Update vectorial force */
 965             fix1             = _mm_add_pd(fix1,tx);
 966             fiy1             = _mm_add_pd(fiy1,ty);
 967             fiz1             = _mm_add_pd(fiz1,tz);
 968
 969             fjx3             = _mm_add_pd(fjx3,tx);
 970             fjy3             = _mm_add_pd(fjy3,ty);
 971             fjz3             = _mm_add_pd(fjz3,tz);
 972
 973             }
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             if (gmx_mm_any_lt(rsq21,rcutoff2))
 980             {
 981
 982             /* REACTION-FIELD ELECTROSTATICS */
 983             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 984             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 985
 986             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 987
 988             /* Update potential sum for this i atom from the interaction with this j atom. */
 989             velec            = _mm_and_pd(velec,cutoff_mask);
 990             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 991             velecsum         = _mm_add_pd(velecsum,velec);
 992
 993             fscal            = felec;
 994
 995             fscal            = _mm_and_pd(fscal,cutoff_mask);
 996
 997             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = _mm_mul_pd(fscal,dx21);
1001             ty               = _mm_mul_pd(fscal,dy21);
1002             tz               = _mm_mul_pd(fscal,dz21);
1003
1004             /* Update vectorial force */
1005             fix2             = _mm_add_pd(fix2,tx);
1006             fiy2             = _mm_add_pd(fiy2,ty);
1007             fiz2             = _mm_add_pd(fiz2,tz);
1008
1009             fjx1             = _mm_add_pd(fjx1,tx);
1010             fjy1             = _mm_add_pd(fjy1,ty);
1011             fjz1             = _mm_add_pd(fjz1,tz);
1012
1013             }
1014
1015             /**************************
1016              * CALCULATE INTERACTIONS *
1017              **************************/
1018
1019             if (gmx_mm_any_lt(rsq22,rcutoff2))
1020             {
1021
1022             /* REACTION-FIELD ELECTROSTATICS */
1023             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1024             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1025
1026             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1027
1028             /* Update potential sum for this i atom from the interaction with this j atom. */
1029             velec            = _mm_and_pd(velec,cutoff_mask);
1030             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1031             velecsum         = _mm_add_pd(velecsum,velec);
1032
1033             fscal            = felec;
1034
1035             fscal            = _mm_and_pd(fscal,cutoff_mask);
1036
1037             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1038
1039             /* Calculate temporary vectorial force */
1040             tx               = _mm_mul_pd(fscal,dx22);
1041             ty               = _mm_mul_pd(fscal,dy22);
1042             tz               = _mm_mul_pd(fscal,dz22);
1043
1044             /* Update vectorial force */
1045             fix2             = _mm_add_pd(fix2,tx);
1046             fiy2             = _mm_add_pd(fiy2,ty);
1047             fiz2             = _mm_add_pd(fiz2,tz);
1048
1049             fjx2             = _mm_add_pd(fjx2,tx);
1050             fjy2             = _mm_add_pd(fjy2,ty);
1051             fjz2             = _mm_add_pd(fjz2,tz);
1052
1053             }
1054
1055             /**************************
1056              * CALCULATE INTERACTIONS *
1057              **************************/
1058
1059             if (gmx_mm_any_lt(rsq23,rcutoff2))
1060             {
1061
1062             /* REACTION-FIELD ELECTROSTATICS */
1063             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
1064             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1065
1066             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
1067
1068             /* Update potential sum for this i atom from the interaction with this j atom. */
1069             velec            = _mm_and_pd(velec,cutoff_mask);
1070             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1071             velecsum         = _mm_add_pd(velecsum,velec);
1072
1073             fscal            = felec;
1074
1075             fscal            = _mm_and_pd(fscal,cutoff_mask);
1076
1077             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = _mm_mul_pd(fscal,dx23);
1081             ty               = _mm_mul_pd(fscal,dy23);
1082             tz               = _mm_mul_pd(fscal,dz23);
1083
1084             /* Update vectorial force */
1085             fix2             = _mm_add_pd(fix2,tx);
1086             fiy2             = _mm_add_pd(fiy2,ty);
1087             fiz2             = _mm_add_pd(fiz2,tz);
1088
1089             fjx3             = _mm_add_pd(fjx3,tx);
1090             fjy3             = _mm_add_pd(fjy3,ty);
1091             fjz3             = _mm_add_pd(fjz3,tz);
1092
1093             }
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             if (gmx_mm_any_lt(rsq31,rcutoff2))
1100             {
1101
1102             /* REACTION-FIELD ELECTROSTATICS */
1103             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
1104             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1105
1106             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
1107
1108             /* Update potential sum for this i atom from the interaction with this j atom. */
1109             velec            = _mm_and_pd(velec,cutoff_mask);
1110             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1111             velecsum         = _mm_add_pd(velecsum,velec);
1112
1113             fscal            = felec;
1114
1115             fscal            = _mm_and_pd(fscal,cutoff_mask);
1116
1117             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1118
1119             /* Calculate temporary vectorial force */
1120             tx               = _mm_mul_pd(fscal,dx31);
1121             ty               = _mm_mul_pd(fscal,dy31);
1122             tz               = _mm_mul_pd(fscal,dz31);
1123
1124             /* Update vectorial force */
1125             fix3             = _mm_add_pd(fix3,tx);
1126             fiy3             = _mm_add_pd(fiy3,ty);
1127             fiz3             = _mm_add_pd(fiz3,tz);
1128
1129             fjx1             = _mm_add_pd(fjx1,tx);
1130             fjy1             = _mm_add_pd(fjy1,ty);
1131             fjz1             = _mm_add_pd(fjz1,tz);
1132
1133             }
1134
1135             /**************************
1136              * CALCULATE INTERACTIONS *
1137              **************************/
1138
1139             if (gmx_mm_any_lt(rsq32,rcutoff2))
1140             {
1141
1142             /* REACTION-FIELD ELECTROSTATICS */
1143             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
1144             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1145
1146             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
1147
1148             /* Update potential sum for this i atom from the interaction with this j atom. */
1149             velec            = _mm_and_pd(velec,cutoff_mask);
1150             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1151             velecsum         = _mm_add_pd(velecsum,velec);
1152
1153             fscal            = felec;
1154
1155             fscal            = _mm_and_pd(fscal,cutoff_mask);
1156
1157             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1158
1159             /* Calculate temporary vectorial force */
1160             tx               = _mm_mul_pd(fscal,dx32);
1161             ty               = _mm_mul_pd(fscal,dy32);
1162             tz               = _mm_mul_pd(fscal,dz32);
1163
1164             /* Update vectorial force */
1165             fix3             = _mm_add_pd(fix3,tx);
1166             fiy3             = _mm_add_pd(fiy3,ty);
1167             fiz3             = _mm_add_pd(fiz3,tz);
1168
1169             fjx2             = _mm_add_pd(fjx2,tx);
1170             fjy2             = _mm_add_pd(fjy2,ty);
1171             fjz2             = _mm_add_pd(fjz2,tz);
1172
1173             }
1174
1175             /**************************
1176              * CALCULATE INTERACTIONS *
1177              **************************/
1178
1179             if (gmx_mm_any_lt(rsq33,rcutoff2))
1180             {
1181
1182             /* REACTION-FIELD ELECTROSTATICS */
1183             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1184             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1185
1186             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
1187
1188             /* Update potential sum for this i atom from the interaction with this j atom. */
1189             velec            = _mm_and_pd(velec,cutoff_mask);
1190             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1191             velecsum         = _mm_add_pd(velecsum,velec);
1192
1193             fscal            = felec;
1194
1195             fscal            = _mm_and_pd(fscal,cutoff_mask);
1196
1197             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1198
1199             /* Calculate temporary vectorial force */
1200             tx               = _mm_mul_pd(fscal,dx33);
1201             ty               = _mm_mul_pd(fscal,dy33);
1202             tz               = _mm_mul_pd(fscal,dz33);
1203
1204             /* Update vectorial force */
1205             fix3             = _mm_add_pd(fix3,tx);
1206             fiy3             = _mm_add_pd(fiy3,ty);
1207             fiz3             = _mm_add_pd(fiz3,tz);
1208
1209             fjx3             = _mm_add_pd(fjx3,tx);
1210             fjy3             = _mm_add_pd(fjy3,ty);
1211             fjz3             = _mm_add_pd(fjz3,tz);
1212
1213             }
1214
1215             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1216
1217             /* Inner loop uses 386 flops */
1218         }
1219
1220         /* End of innermost loop */
1221
1222         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1223                                               f+i_coord_offset,fshift+i_shift_offset);
1224
1225         ggid                        = gid[iidx];
1226         /* Update potential energies */
1227         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1228         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1229
1230         /* Increment number of inner iterations */
1231         inneriter                  += j_index_end - j_index_start;
1232
1233         /* Outer loop uses 26 flops */
1234     }
1235
1236     /* Increment number of outer iterations */
1237     outeriter        += nri;
1238
1239     /* Update outer/inner flops */
1240
1241     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*386);
1242 }
1243 /*
1244  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_double
1245  * Electrostatics interaction: ReactionField
1246  * VdW interaction:            LennardJones
1247  * Geometry:                   Water4-Water4
1248  * Calculate force/pot:        Force
1249  */
1250 void
1251 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_sse2_double
1252                     (t_nblist                    * gmx_restrict       nlist,
1253                      rvec                        * gmx_restrict          xx,
1254                      rvec                        * gmx_restrict          ff,
1255                      struct t_forcerec           * gmx_restrict          fr,
1256                      t_mdatoms                   * gmx_restrict     mdatoms,
1257                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1258                      t_nrnb                      * gmx_restrict        nrnb)
1259 {
1260     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1261      * just 0 for non-waters.
1262      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1263      * jnr indices corresponding to data put in the four positions in the SIMD register.
1264      */
1265     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1266     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1267     int              jnrA,jnrB;
1268     int              j_coord_offsetA,j_coord_offsetB;
1269     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1270     real             rcutoff_scalar;
1271     real             *shiftvec,*fshift,*x,*f;
1272     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1273     int              vdwioffset0;
1274     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1275     int              vdwioffset1;
1276     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1277     int              vdwioffset2;
1278     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1279     int              vdwioffset3;
1280     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1281     int              vdwjidx0A,vdwjidx0B;
1282     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1283     int              vdwjidx1A,vdwjidx1B;
1284     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1285     int              vdwjidx2A,vdwjidx2B;
1286     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1287     int              vdwjidx3A,vdwjidx3B;
1288     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1289     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1290     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1291     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1292     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1293     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1294     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1295     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1296     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1297     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1298     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1299     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1300     real             *charge;
1301     int              nvdwtype;
1302     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1303     int              *vdwtype;
1304     real             *vdwparam;
1305     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1306     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1307     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1308     real             rswitch_scalar,d_scalar;
1309     __m128d          dummy_mask,cutoff_mask;
1310     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1311     __m128d          one     = _mm_set1_pd(1.0);
1312     __m128d          two     = _mm_set1_pd(2.0);
1313     x                = xx[0];
1314     f                = ff[0];
1315
1316     nri              = nlist->nri;
1317     iinr             = nlist->iinr;
1318     jindex           = nlist->jindex;
1319     jjnr             = nlist->jjnr;
1320     shiftidx         = nlist->shift;
1321     gid              = nlist->gid;
1322     shiftvec         = fr->shift_vec[0];
1323     fshift           = fr->fshift[0];
1324     facel            = _mm_set1_pd(fr->ic->epsfac);
1325     charge           = mdatoms->chargeA;
1326     krf              = _mm_set1_pd(fr->ic->k_rf);
1327     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1328     crf              = _mm_set1_pd(fr->ic->c_rf);
1329     nvdwtype         = fr->ntype;
1330     vdwparam         = fr->nbfp;
1331     vdwtype          = mdatoms->typeA;
1332
1333     /* Setup water-specific parameters */
1334     inr              = nlist->iinr[0];
1335     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1336     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1337     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1338     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1339
1340     jq1              = _mm_set1_pd(charge[inr+1]);
1341     jq2              = _mm_set1_pd(charge[inr+2]);
1342     jq3              = _mm_set1_pd(charge[inr+3]);
1343     vdwjidx0A        = 2*vdwtype[inr+0];
1344     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1345     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1346     qq11             = _mm_mul_pd(iq1,jq1);
1347     qq12             = _mm_mul_pd(iq1,jq2);
1348     qq13             = _mm_mul_pd(iq1,jq3);
1349     qq21             = _mm_mul_pd(iq2,jq1);
1350     qq22             = _mm_mul_pd(iq2,jq2);
1351     qq23             = _mm_mul_pd(iq2,jq3);
1352     qq31             = _mm_mul_pd(iq3,jq1);
1353     qq32             = _mm_mul_pd(iq3,jq2);
1354     qq33             = _mm_mul_pd(iq3,jq3);
1355
1356     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1357     rcutoff_scalar   = fr->ic->rcoulomb;
1358     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1359     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1360
1361     rswitch_scalar   = fr->ic->rvdw_switch;
1362     rswitch          = _mm_set1_pd(rswitch_scalar);
1363     /* Setup switch parameters */
1364     d_scalar         = rcutoff_scalar-rswitch_scalar;
1365     d                = _mm_set1_pd(d_scalar);
1366     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1367     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1368     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1369     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1370     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1371     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1372
1373     /* Avoid stupid compiler warnings */
1374     jnrA = jnrB = 0;
1375     j_coord_offsetA = 0;
1376     j_coord_offsetB = 0;
1377
1378     outeriter        = 0;
1379     inneriter        = 0;
1380
1381     /* Start outer loop over neighborlists */
1382     for(iidx=0; iidx<nri; iidx++)
1383     {
1384         /* Load shift vector for this list */
1385         i_shift_offset   = DIM*shiftidx[iidx];
1386
1387         /* Load limits for loop over neighbors */
1388         j_index_start    = jindex[iidx];
1389         j_index_end      = jindex[iidx+1];
1390
1391         /* Get outer coordinate index */
1392         inr              = iinr[iidx];
1393         i_coord_offset   = DIM*inr;
1394
1395         /* Load i particle coords and add shift vector */
1396         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1397                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1398
1399         fix0             = _mm_setzero_pd();
1400         fiy0             = _mm_setzero_pd();
1401         fiz0             = _mm_setzero_pd();
1402         fix1             = _mm_setzero_pd();
1403         fiy1             = _mm_setzero_pd();
1404         fiz1             = _mm_setzero_pd();
1405         fix2             = _mm_setzero_pd();
1406         fiy2             = _mm_setzero_pd();
1407         fiz2             = _mm_setzero_pd();
1408         fix3             = _mm_setzero_pd();
1409         fiy3             = _mm_setzero_pd();
1410         fiz3             = _mm_setzero_pd();
1411
1412         /* Start inner kernel loop */
1413         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1414         {
1415
1416             /* Get j neighbor index, and coordinate index */
1417             jnrA             = jjnr[jidx];
1418             jnrB             = jjnr[jidx+1];
1419             j_coord_offsetA  = DIM*jnrA;
1420             j_coord_offsetB  = DIM*jnrB;
1421
1422             /* load j atom coordinates */
1423             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1424                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1425                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1426
1427             /* Calculate displacement vector */
1428             dx00             = _mm_sub_pd(ix0,jx0);
1429             dy00             = _mm_sub_pd(iy0,jy0);
1430             dz00             = _mm_sub_pd(iz0,jz0);
1431             dx11             = _mm_sub_pd(ix1,jx1);
1432             dy11             = _mm_sub_pd(iy1,jy1);
1433             dz11             = _mm_sub_pd(iz1,jz1);
1434             dx12             = _mm_sub_pd(ix1,jx2);
1435             dy12             = _mm_sub_pd(iy1,jy2);
1436             dz12             = _mm_sub_pd(iz1,jz2);
1437             dx13             = _mm_sub_pd(ix1,jx3);
1438             dy13             = _mm_sub_pd(iy1,jy3);
1439             dz13             = _mm_sub_pd(iz1,jz3);
1440             dx21             = _mm_sub_pd(ix2,jx1);
1441             dy21             = _mm_sub_pd(iy2,jy1);
1442             dz21             = _mm_sub_pd(iz2,jz1);
1443             dx22             = _mm_sub_pd(ix2,jx2);
1444             dy22             = _mm_sub_pd(iy2,jy2);
1445             dz22             = _mm_sub_pd(iz2,jz2);
1446             dx23             = _mm_sub_pd(ix2,jx3);
1447             dy23             = _mm_sub_pd(iy2,jy3);
1448             dz23             = _mm_sub_pd(iz2,jz3);
1449             dx31             = _mm_sub_pd(ix3,jx1);
1450             dy31             = _mm_sub_pd(iy3,jy1);
1451             dz31             = _mm_sub_pd(iz3,jz1);
1452             dx32             = _mm_sub_pd(ix3,jx2);
1453             dy32             = _mm_sub_pd(iy3,jy2);
1454             dz32             = _mm_sub_pd(iz3,jz2);
1455             dx33             = _mm_sub_pd(ix3,jx3);
1456             dy33             = _mm_sub_pd(iy3,jy3);
1457             dz33             = _mm_sub_pd(iz3,jz3);
1458
1459             /* Calculate squared distance and things based on it */
1460             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1461             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1462             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1463             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1464             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1465             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1466             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1467             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1468             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1469             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1470
1471             rinv00           = sse2_invsqrt_d(rsq00);
1472             rinv11           = sse2_invsqrt_d(rsq11);
1473             rinv12           = sse2_invsqrt_d(rsq12);
1474             rinv13           = sse2_invsqrt_d(rsq13);
1475             rinv21           = sse2_invsqrt_d(rsq21);
1476             rinv22           = sse2_invsqrt_d(rsq22);
1477             rinv23           = sse2_invsqrt_d(rsq23);
1478             rinv31           = sse2_invsqrt_d(rsq31);
1479             rinv32           = sse2_invsqrt_d(rsq32);
1480             rinv33           = sse2_invsqrt_d(rsq33);
1481
1482             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1483             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1484             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1485             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1486             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1487             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1488             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1489             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1490             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1491             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1492
1493             fjx0             = _mm_setzero_pd();
1494             fjy0             = _mm_setzero_pd();
1495             fjz0             = _mm_setzero_pd();
1496             fjx1             = _mm_setzero_pd();
1497             fjy1             = _mm_setzero_pd();
1498             fjz1             = _mm_setzero_pd();
1499             fjx2             = _mm_setzero_pd();
1500             fjy2             = _mm_setzero_pd();
1501             fjz2             = _mm_setzero_pd();
1502             fjx3             = _mm_setzero_pd();
1503             fjy3             = _mm_setzero_pd();
1504             fjz3             = _mm_setzero_pd();
1505
1506             /**************************
1507              * CALCULATE INTERACTIONS *
1508              **************************/
1509
1510             if (gmx_mm_any_lt(rsq00,rcutoff2))
1511             {
1512
1513             r00              = _mm_mul_pd(rsq00,rinv00);
1514
1515             /* LENNARD-JONES DISPERSION/REPULSION */
1516
1517             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1518             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1519             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1520             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1521             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1522
1523             d                = _mm_sub_pd(r00,rswitch);
1524             d                = _mm_max_pd(d,_mm_setzero_pd());
1525             d2               = _mm_mul_pd(d,d);
1526             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1527
1528             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1529
1530             /* Evaluate switch function */
1531             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1532             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1533             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1534
1535             fscal            = fvdw;
1536
1537             fscal            = _mm_and_pd(fscal,cutoff_mask);
1538
1539             /* Calculate temporary vectorial force */
1540             tx               = _mm_mul_pd(fscal,dx00);
1541             ty               = _mm_mul_pd(fscal,dy00);
1542             tz               = _mm_mul_pd(fscal,dz00);
1543
1544             /* Update vectorial force */
1545             fix0             = _mm_add_pd(fix0,tx);
1546             fiy0             = _mm_add_pd(fiy0,ty);
1547             fiz0             = _mm_add_pd(fiz0,tz);
1548
1549             fjx0             = _mm_add_pd(fjx0,tx);
1550             fjy0             = _mm_add_pd(fjy0,ty);
1551             fjz0             = _mm_add_pd(fjz0,tz);
1552
1553             }
1554
1555             /**************************
1556              * CALCULATE INTERACTIONS *
1557              **************************/
1558
1559             if (gmx_mm_any_lt(rsq11,rcutoff2))
1560             {
1561
1562             /* REACTION-FIELD ELECTROSTATICS */
1563             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1564
1565             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1566
1567             fscal            = felec;
1568
1569             fscal            = _mm_and_pd(fscal,cutoff_mask);
1570
1571             /* Calculate temporary vectorial force */
1572             tx               = _mm_mul_pd(fscal,dx11);
1573             ty               = _mm_mul_pd(fscal,dy11);
1574             tz               = _mm_mul_pd(fscal,dz11);
1575
1576             /* Update vectorial force */
1577             fix1             = _mm_add_pd(fix1,tx);
1578             fiy1             = _mm_add_pd(fiy1,ty);
1579             fiz1             = _mm_add_pd(fiz1,tz);
1580
1581             fjx1             = _mm_add_pd(fjx1,tx);
1582             fjy1             = _mm_add_pd(fjy1,ty);
1583             fjz1             = _mm_add_pd(fjz1,tz);
1584
1585             }
1586
1587             /**************************
1588              * CALCULATE INTERACTIONS *
1589              **************************/
1590
1591             if (gmx_mm_any_lt(rsq12,rcutoff2))
1592             {
1593
1594             /* REACTION-FIELD ELECTROSTATICS */
1595             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1596
1597             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1598
1599             fscal            = felec;
1600
1601             fscal            = _mm_and_pd(fscal,cutoff_mask);
1602
1603             /* Calculate temporary vectorial force */
1604             tx               = _mm_mul_pd(fscal,dx12);
1605             ty               = _mm_mul_pd(fscal,dy12);
1606             tz               = _mm_mul_pd(fscal,dz12);
1607
1608             /* Update vectorial force */
1609             fix1             = _mm_add_pd(fix1,tx);
1610             fiy1             = _mm_add_pd(fiy1,ty);
1611             fiz1             = _mm_add_pd(fiz1,tz);
1612
1613             fjx2             = _mm_add_pd(fjx2,tx);
1614             fjy2             = _mm_add_pd(fjy2,ty);
1615             fjz2             = _mm_add_pd(fjz2,tz);
1616
1617             }
1618
1619             /**************************
1620              * CALCULATE INTERACTIONS *
1621              **************************/
1622
1623             if (gmx_mm_any_lt(rsq13,rcutoff2))
1624             {
1625
1626             /* REACTION-FIELD ELECTROSTATICS */
1627             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1628
1629             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
1630
1631             fscal            = felec;
1632
1633             fscal            = _mm_and_pd(fscal,cutoff_mask);
1634
1635             /* Calculate temporary vectorial force */
1636             tx               = _mm_mul_pd(fscal,dx13);
1637             ty               = _mm_mul_pd(fscal,dy13);
1638             tz               = _mm_mul_pd(fscal,dz13);
1639
1640             /* Update vectorial force */
1641             fix1             = _mm_add_pd(fix1,tx);
1642             fiy1             = _mm_add_pd(fiy1,ty);
1643             fiz1             = _mm_add_pd(fiz1,tz);
1644
1645             fjx3             = _mm_add_pd(fjx3,tx);
1646             fjy3             = _mm_add_pd(fjy3,ty);
1647             fjz3             = _mm_add_pd(fjz3,tz);
1648
1649             }
1650
1651             /**************************
1652              * CALCULATE INTERACTIONS *
1653              **************************/
1654
1655             if (gmx_mm_any_lt(rsq21,rcutoff2))
1656             {
1657
1658             /* REACTION-FIELD ELECTROSTATICS */
1659             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1660
1661             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1662
1663             fscal            = felec;
1664
1665             fscal            = _mm_and_pd(fscal,cutoff_mask);
1666
1667             /* Calculate temporary vectorial force */
1668             tx               = _mm_mul_pd(fscal,dx21);
1669             ty               = _mm_mul_pd(fscal,dy21);
1670             tz               = _mm_mul_pd(fscal,dz21);
1671
1672             /* Update vectorial force */
1673             fix2             = _mm_add_pd(fix2,tx);
1674             fiy2             = _mm_add_pd(fiy2,ty);
1675             fiz2             = _mm_add_pd(fiz2,tz);
1676
1677             fjx1             = _mm_add_pd(fjx1,tx);
1678             fjy1             = _mm_add_pd(fjy1,ty);
1679             fjz1             = _mm_add_pd(fjz1,tz);
1680
1681             }
1682
1683             /**************************
1684              * CALCULATE INTERACTIONS *
1685              **************************/
1686
1687             if (gmx_mm_any_lt(rsq22,rcutoff2))
1688             {
1689
1690             /* REACTION-FIELD ELECTROSTATICS */
1691             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1692
1693             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1694
1695             fscal            = felec;
1696
1697             fscal            = _mm_and_pd(fscal,cutoff_mask);
1698
1699             /* Calculate temporary vectorial force */
1700             tx               = _mm_mul_pd(fscal,dx22);
1701             ty               = _mm_mul_pd(fscal,dy22);
1702             tz               = _mm_mul_pd(fscal,dz22);
1703
1704             /* Update vectorial force */
1705             fix2             = _mm_add_pd(fix2,tx);
1706             fiy2             = _mm_add_pd(fiy2,ty);
1707             fiz2             = _mm_add_pd(fiz2,tz);
1708
1709             fjx2             = _mm_add_pd(fjx2,tx);
1710             fjy2             = _mm_add_pd(fjy2,ty);
1711             fjz2             = _mm_add_pd(fjz2,tz);
1712
1713             }
1714
1715             /**************************
1716              * CALCULATE INTERACTIONS *
1717              **************************/
1718
1719             if (gmx_mm_any_lt(rsq23,rcutoff2))
1720             {
1721
1722             /* REACTION-FIELD ELECTROSTATICS */
1723             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1724
1725             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
1726
1727             fscal            = felec;
1728
1729             fscal            = _mm_and_pd(fscal,cutoff_mask);
1730
1731             /* Calculate temporary vectorial force */
1732             tx               = _mm_mul_pd(fscal,dx23);
1733             ty               = _mm_mul_pd(fscal,dy23);
1734             tz               = _mm_mul_pd(fscal,dz23);
1735
1736             /* Update vectorial force */
1737             fix2             = _mm_add_pd(fix2,tx);
1738             fiy2             = _mm_add_pd(fiy2,ty);
1739             fiz2             = _mm_add_pd(fiz2,tz);
1740
1741             fjx3             = _mm_add_pd(fjx3,tx);
1742             fjy3             = _mm_add_pd(fjy3,ty);
1743             fjz3             = _mm_add_pd(fjz3,tz);
1744
1745             }
1746
1747             /**************************
1748              * CALCULATE INTERACTIONS *
1749              **************************/
1750
1751             if (gmx_mm_any_lt(rsq31,rcutoff2))
1752             {
1753
1754             /* REACTION-FIELD ELECTROSTATICS */
1755             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1756
1757             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
1758
1759             fscal            = felec;
1760
1761             fscal            = _mm_and_pd(fscal,cutoff_mask);
1762
1763             /* Calculate temporary vectorial force */
1764             tx               = _mm_mul_pd(fscal,dx31);
1765             ty               = _mm_mul_pd(fscal,dy31);
1766             tz               = _mm_mul_pd(fscal,dz31);
1767
1768             /* Update vectorial force */
1769             fix3             = _mm_add_pd(fix3,tx);
1770             fiy3             = _mm_add_pd(fiy3,ty);
1771             fiz3             = _mm_add_pd(fiz3,tz);
1772
1773             fjx1             = _mm_add_pd(fjx1,tx);
1774             fjy1             = _mm_add_pd(fjy1,ty);
1775             fjz1             = _mm_add_pd(fjz1,tz);
1776
1777             }
1778
1779             /**************************
1780              * CALCULATE INTERACTIONS *
1781              **************************/
1782
1783             if (gmx_mm_any_lt(rsq32,rcutoff2))
1784             {
1785
1786             /* REACTION-FIELD ELECTROSTATICS */
1787             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1788
1789             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
1790
1791             fscal            = felec;
1792
1793             fscal            = _mm_and_pd(fscal,cutoff_mask);
1794
1795             /* Calculate temporary vectorial force */
1796             tx               = _mm_mul_pd(fscal,dx32);
1797             ty               = _mm_mul_pd(fscal,dy32);
1798             tz               = _mm_mul_pd(fscal,dz32);
1799
1800             /* Update vectorial force */
1801             fix3             = _mm_add_pd(fix3,tx);
1802             fiy3             = _mm_add_pd(fiy3,ty);
1803             fiz3             = _mm_add_pd(fiz3,tz);
1804
1805             fjx2             = _mm_add_pd(fjx2,tx);
1806             fjy2             = _mm_add_pd(fjy2,ty);
1807             fjz2             = _mm_add_pd(fjz2,tz);
1808
1809             }
1810
1811             /**************************
1812              * CALCULATE INTERACTIONS *
1813              **************************/
1814
1815             if (gmx_mm_any_lt(rsq33,rcutoff2))
1816             {
1817
1818             /* REACTION-FIELD ELECTROSTATICS */
1819             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1820
1821             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
1822
1823             fscal            = felec;
1824
1825             fscal            = _mm_and_pd(fscal,cutoff_mask);
1826
1827             /* Calculate temporary vectorial force */
1828             tx               = _mm_mul_pd(fscal,dx33);
1829             ty               = _mm_mul_pd(fscal,dy33);
1830             tz               = _mm_mul_pd(fscal,dz33);
1831
1832             /* Update vectorial force */
1833             fix3             = _mm_add_pd(fix3,tx);
1834             fiy3             = _mm_add_pd(fiy3,ty);
1835             fiz3             = _mm_add_pd(fiz3,tz);
1836
1837             fjx3             = _mm_add_pd(fjx3,tx);
1838             fjy3             = _mm_add_pd(fjy3,ty);
1839             fjz3             = _mm_add_pd(fjz3,tz);
1840
1841             }
1842
1843             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1844
1845             /* Inner loop uses 329 flops */
1846         }
1847
1848         if(jidx<j_index_end)
1849         {
1850
1851             jnrA             = jjnr[jidx];
1852             j_coord_offsetA  = DIM*jnrA;
1853
1854             /* load j atom coordinates */
1855             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1856                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1857                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1858
1859             /* Calculate displacement vector */
1860             dx00             = _mm_sub_pd(ix0,jx0);
1861             dy00             = _mm_sub_pd(iy0,jy0);
1862             dz00             = _mm_sub_pd(iz0,jz0);
1863             dx11             = _mm_sub_pd(ix1,jx1);
1864             dy11             = _mm_sub_pd(iy1,jy1);
1865             dz11             = _mm_sub_pd(iz1,jz1);
1866             dx12             = _mm_sub_pd(ix1,jx2);
1867             dy12             = _mm_sub_pd(iy1,jy2);
1868             dz12             = _mm_sub_pd(iz1,jz2);
1869             dx13             = _mm_sub_pd(ix1,jx3);
1870             dy13             = _mm_sub_pd(iy1,jy3);
1871             dz13             = _mm_sub_pd(iz1,jz3);
1872             dx21             = _mm_sub_pd(ix2,jx1);
1873             dy21             = _mm_sub_pd(iy2,jy1);
1874             dz21             = _mm_sub_pd(iz2,jz1);
1875             dx22             = _mm_sub_pd(ix2,jx2);
1876             dy22             = _mm_sub_pd(iy2,jy2);
1877             dz22             = _mm_sub_pd(iz2,jz2);
1878             dx23             = _mm_sub_pd(ix2,jx3);
1879             dy23             = _mm_sub_pd(iy2,jy3);
1880             dz23             = _mm_sub_pd(iz2,jz3);
1881             dx31             = _mm_sub_pd(ix3,jx1);
1882             dy31             = _mm_sub_pd(iy3,jy1);
1883             dz31             = _mm_sub_pd(iz3,jz1);
1884             dx32             = _mm_sub_pd(ix3,jx2);
1885             dy32             = _mm_sub_pd(iy3,jy2);
1886             dz32             = _mm_sub_pd(iz3,jz2);
1887             dx33             = _mm_sub_pd(ix3,jx3);
1888             dy33             = _mm_sub_pd(iy3,jy3);
1889             dz33             = _mm_sub_pd(iz3,jz3);
1890
1891             /* Calculate squared distance and things based on it */
1892             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1893             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1894             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1895             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1896             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1897             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1898             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1899             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1900             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1901             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1902
1903             rinv00           = sse2_invsqrt_d(rsq00);
1904             rinv11           = sse2_invsqrt_d(rsq11);
1905             rinv12           = sse2_invsqrt_d(rsq12);
1906             rinv13           = sse2_invsqrt_d(rsq13);
1907             rinv21           = sse2_invsqrt_d(rsq21);
1908             rinv22           = sse2_invsqrt_d(rsq22);
1909             rinv23           = sse2_invsqrt_d(rsq23);
1910             rinv31           = sse2_invsqrt_d(rsq31);
1911             rinv32           = sse2_invsqrt_d(rsq32);
1912             rinv33           = sse2_invsqrt_d(rsq33);
1913
1914             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1915             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1916             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1917             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1918             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1919             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1920             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1921             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1922             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1923             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1924
1925             fjx0             = _mm_setzero_pd();
1926             fjy0             = _mm_setzero_pd();
1927             fjz0             = _mm_setzero_pd();
1928             fjx1             = _mm_setzero_pd();
1929             fjy1             = _mm_setzero_pd();
1930             fjz1             = _mm_setzero_pd();
1931             fjx2             = _mm_setzero_pd();
1932             fjy2             = _mm_setzero_pd();
1933             fjz2             = _mm_setzero_pd();
1934             fjx3             = _mm_setzero_pd();
1935             fjy3             = _mm_setzero_pd();
1936             fjz3             = _mm_setzero_pd();
1937
1938             /**************************
1939              * CALCULATE INTERACTIONS *
1940              **************************/
1941
1942             if (gmx_mm_any_lt(rsq00,rcutoff2))
1943             {
1944
1945             r00              = _mm_mul_pd(rsq00,rinv00);
1946
1947             /* LENNARD-JONES DISPERSION/REPULSION */
1948
1949             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1950             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1951             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1952             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1953             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1954
1955             d                = _mm_sub_pd(r00,rswitch);
1956             d                = _mm_max_pd(d,_mm_setzero_pd());
1957             d2               = _mm_mul_pd(d,d);
1958             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1959
1960             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1961
1962             /* Evaluate switch function */
1963             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1964             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1965             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1966
1967             fscal            = fvdw;
1968
1969             fscal            = _mm_and_pd(fscal,cutoff_mask);
1970
1971             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1972
1973             /* Calculate temporary vectorial force */
1974             tx               = _mm_mul_pd(fscal,dx00);
1975             ty               = _mm_mul_pd(fscal,dy00);
1976             tz               = _mm_mul_pd(fscal,dz00);
1977
1978             /* Update vectorial force */
1979             fix0             = _mm_add_pd(fix0,tx);
1980             fiy0             = _mm_add_pd(fiy0,ty);
1981             fiz0             = _mm_add_pd(fiz0,tz);
1982
1983             fjx0             = _mm_add_pd(fjx0,tx);
1984             fjy0             = _mm_add_pd(fjy0,ty);
1985             fjz0             = _mm_add_pd(fjz0,tz);
1986
1987             }
1988
1989             /**************************
1990              * CALCULATE INTERACTIONS *
1991              **************************/
1992
1993             if (gmx_mm_any_lt(rsq11,rcutoff2))
1994             {
1995
1996             /* REACTION-FIELD ELECTROSTATICS */
1997             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1998
1999             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2000
2001             fscal            = felec;
2002
2003             fscal            = _mm_and_pd(fscal,cutoff_mask);
2004
2005             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2006
2007             /* Calculate temporary vectorial force */
2008             tx               = _mm_mul_pd(fscal,dx11);
2009             ty               = _mm_mul_pd(fscal,dy11);
2010             tz               = _mm_mul_pd(fscal,dz11);
2011
2012             /* Update vectorial force */
2013             fix1             = _mm_add_pd(fix1,tx);
2014             fiy1             = _mm_add_pd(fiy1,ty);
2015             fiz1             = _mm_add_pd(fiz1,tz);
2016
2017             fjx1             = _mm_add_pd(fjx1,tx);
2018             fjy1             = _mm_add_pd(fjy1,ty);
2019             fjz1             = _mm_add_pd(fjz1,tz);
2020
2021             }
2022
2023             /**************************
2024              * CALCULATE INTERACTIONS *
2025              **************************/
2026
2027             if (gmx_mm_any_lt(rsq12,rcutoff2))
2028             {
2029
2030             /* REACTION-FIELD ELECTROSTATICS */
2031             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
2032
2033             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2034
2035             fscal            = felec;
2036
2037             fscal            = _mm_and_pd(fscal,cutoff_mask);
2038
2039             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2040
2041             /* Calculate temporary vectorial force */
2042             tx               = _mm_mul_pd(fscal,dx12);
2043             ty               = _mm_mul_pd(fscal,dy12);
2044             tz               = _mm_mul_pd(fscal,dz12);
2045
2046             /* Update vectorial force */
2047             fix1             = _mm_add_pd(fix1,tx);
2048             fiy1             = _mm_add_pd(fiy1,ty);
2049             fiz1             = _mm_add_pd(fiz1,tz);
2050
2051             fjx2             = _mm_add_pd(fjx2,tx);
2052             fjy2             = _mm_add_pd(fjy2,ty);
2053             fjz2             = _mm_add_pd(fjz2,tz);
2054
2055             }
2056
2057             /**************************
2058              * CALCULATE INTERACTIONS *
2059              **************************/
2060
2061             if (gmx_mm_any_lt(rsq13,rcutoff2))
2062             {
2063
2064             /* REACTION-FIELD ELECTROSTATICS */
2065             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
2066
2067             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
2068
2069             fscal            = felec;
2070
2071             fscal            = _mm_and_pd(fscal,cutoff_mask);
2072
2073             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2074
2075             /* Calculate temporary vectorial force */
2076             tx               = _mm_mul_pd(fscal,dx13);
2077             ty               = _mm_mul_pd(fscal,dy13);
2078             tz               = _mm_mul_pd(fscal,dz13);
2079
2080             /* Update vectorial force */
2081             fix1             = _mm_add_pd(fix1,tx);
2082             fiy1             = _mm_add_pd(fiy1,ty);
2083             fiz1             = _mm_add_pd(fiz1,tz);
2084
2085             fjx3             = _mm_add_pd(fjx3,tx);
2086             fjy3             = _mm_add_pd(fjy3,ty);
2087             fjz3             = _mm_add_pd(fjz3,tz);
2088
2089             }
2090
2091             /**************************
2092              * CALCULATE INTERACTIONS *
2093              **************************/
2094
2095             if (gmx_mm_any_lt(rsq21,rcutoff2))
2096             {
2097
2098             /* REACTION-FIELD ELECTROSTATICS */
2099             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2100
2101             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2102
2103             fscal            = felec;
2104
2105             fscal            = _mm_and_pd(fscal,cutoff_mask);
2106
2107             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2108
2109             /* Calculate temporary vectorial force */
2110             tx               = _mm_mul_pd(fscal,dx21);
2111             ty               = _mm_mul_pd(fscal,dy21);
2112             tz               = _mm_mul_pd(fscal,dz21);
2113
2114             /* Update vectorial force */
2115             fix2             = _mm_add_pd(fix2,tx);
2116             fiy2             = _mm_add_pd(fiy2,ty);
2117             fiz2             = _mm_add_pd(fiz2,tz);
2118
2119             fjx1             = _mm_add_pd(fjx1,tx);
2120             fjy1             = _mm_add_pd(fjy1,ty);
2121             fjz1             = _mm_add_pd(fjz1,tz);
2122
2123             }
2124
2125             /**************************
2126              * CALCULATE INTERACTIONS *
2127              **************************/
2128
2129             if (gmx_mm_any_lt(rsq22,rcutoff2))
2130             {
2131
2132             /* REACTION-FIELD ELECTROSTATICS */
2133             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2134
2135             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2136
2137             fscal            = felec;
2138
2139             fscal            = _mm_and_pd(fscal,cutoff_mask);
2140
2141             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2142
2143             /* Calculate temporary vectorial force */
2144             tx               = _mm_mul_pd(fscal,dx22);
2145             ty               = _mm_mul_pd(fscal,dy22);
2146             tz               = _mm_mul_pd(fscal,dz22);
2147
2148             /* Update vectorial force */
2149             fix2             = _mm_add_pd(fix2,tx);
2150             fiy2             = _mm_add_pd(fiy2,ty);
2151             fiz2             = _mm_add_pd(fiz2,tz);
2152
2153             fjx2             = _mm_add_pd(fjx2,tx);
2154             fjy2             = _mm_add_pd(fjy2,ty);
2155             fjz2             = _mm_add_pd(fjz2,tz);
2156
2157             }
2158
2159             /**************************
2160              * CALCULATE INTERACTIONS *
2161              **************************/
2162
2163             if (gmx_mm_any_lt(rsq23,rcutoff2))
2164             {
2165
2166             /* REACTION-FIELD ELECTROSTATICS */
2167             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
2168
2169             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
2170
2171             fscal            = felec;
2172
2173             fscal            = _mm_and_pd(fscal,cutoff_mask);
2174
2175             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2176
2177             /* Calculate temporary vectorial force */
2178             tx               = _mm_mul_pd(fscal,dx23);
2179             ty               = _mm_mul_pd(fscal,dy23);
2180             tz               = _mm_mul_pd(fscal,dz23);
2181
2182             /* Update vectorial force */
2183             fix2             = _mm_add_pd(fix2,tx);
2184             fiy2             = _mm_add_pd(fiy2,ty);
2185             fiz2             = _mm_add_pd(fiz2,tz);
2186
2187             fjx3             = _mm_add_pd(fjx3,tx);
2188             fjy3             = _mm_add_pd(fjy3,ty);
2189             fjz3             = _mm_add_pd(fjz3,tz);
2190
2191             }
2192
2193             /**************************
2194              * CALCULATE INTERACTIONS *
2195              **************************/
2196
2197             if (gmx_mm_any_lt(rsq31,rcutoff2))
2198             {
2199
2200             /* REACTION-FIELD ELECTROSTATICS */
2201             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
2202
2203             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
2204
2205             fscal            = felec;
2206
2207             fscal            = _mm_and_pd(fscal,cutoff_mask);
2208
2209             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2210
2211             /* Calculate temporary vectorial force */
2212             tx               = _mm_mul_pd(fscal,dx31);
2213             ty               = _mm_mul_pd(fscal,dy31);
2214             tz               = _mm_mul_pd(fscal,dz31);
2215
2216             /* Update vectorial force */
2217             fix3             = _mm_add_pd(fix3,tx);
2218             fiy3             = _mm_add_pd(fiy3,ty);
2219             fiz3             = _mm_add_pd(fiz3,tz);
2220
2221             fjx1             = _mm_add_pd(fjx1,tx);
2222             fjy1             = _mm_add_pd(fjy1,ty);
2223             fjz1             = _mm_add_pd(fjz1,tz);
2224
2225             }
2226
2227             /**************************
2228              * CALCULATE INTERACTIONS *
2229              **************************/
2230
2231             if (gmx_mm_any_lt(rsq32,rcutoff2))
2232             {
2233
2234             /* REACTION-FIELD ELECTROSTATICS */
2235             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
2236
2237             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
2238
2239             fscal            = felec;
2240
2241             fscal            = _mm_and_pd(fscal,cutoff_mask);
2242
2243             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2244
2245             /* Calculate temporary vectorial force */
2246             tx               = _mm_mul_pd(fscal,dx32);
2247             ty               = _mm_mul_pd(fscal,dy32);
2248             tz               = _mm_mul_pd(fscal,dz32);
2249
2250             /* Update vectorial force */
2251             fix3             = _mm_add_pd(fix3,tx);
2252             fiy3             = _mm_add_pd(fiy3,ty);
2253             fiz3             = _mm_add_pd(fiz3,tz);
2254
2255             fjx2             = _mm_add_pd(fjx2,tx);
2256             fjy2             = _mm_add_pd(fjy2,ty);
2257             fjz2             = _mm_add_pd(fjz2,tz);
2258
2259             }
2260
2261             /**************************
2262              * CALCULATE INTERACTIONS *
2263              **************************/
2264
2265             if (gmx_mm_any_lt(rsq33,rcutoff2))
2266             {
2267
2268             /* REACTION-FIELD ELECTROSTATICS */
2269             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
2270
2271             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
2272
2273             fscal            = felec;
2274
2275             fscal            = _mm_and_pd(fscal,cutoff_mask);
2276
2277             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2278
2279             /* Calculate temporary vectorial force */
2280             tx               = _mm_mul_pd(fscal,dx33);
2281             ty               = _mm_mul_pd(fscal,dy33);
2282             tz               = _mm_mul_pd(fscal,dz33);
2283
2284             /* Update vectorial force */
2285             fix3             = _mm_add_pd(fix3,tx);
2286             fiy3             = _mm_add_pd(fiy3,ty);
2287             fiz3             = _mm_add_pd(fiz3,tz);
2288
2289             fjx3             = _mm_add_pd(fjx3,tx);
2290             fjy3             = _mm_add_pd(fjy3,ty);
2291             fjz3             = _mm_add_pd(fjz3,tz);
2292
2293             }
2294
2295             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2296
2297             /* Inner loop uses 329 flops */
2298         }
2299
2300         /* End of innermost loop */
2301
2302         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2303                                               f+i_coord_offset,fshift+i_shift_offset);
2304
2305         /* Increment number of inner iterations */
2306         inneriter                  += j_index_end - j_index_start;
2307
2308         /* Outer loop uses 24 flops */
2309     }
2310
2311     /* Increment number of outer iterations */
2312     outeriter        += nri;
2313
2314     /* Update outer/inner flops */
2315
2316     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*329);
2317 }