src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse4_1_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse4_1_double.h"
  34 #include "kernelutil_x86_sse4_1_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse4_1_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse4_1_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     int              vdwjidx1A,vdwjidx1B;
  77     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  78     int              vdwjidx2A,vdwjidx2B;
  79     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  80     int              vdwjidx3A,vdwjidx3B;
  81     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  82     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  83     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  84     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  85     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  86     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  87     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  88     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  89     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  90     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  91     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  92     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     int              nvdwtype;
  95     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  99     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 100     __m128d          dummy_mask,cutoff_mask;
 101     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 102     __m128d          one     = _mm_set1_pd(1.0);
 103     __m128d          two     = _mm_set1_pd(2.0);
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = _mm_set1_pd(fr->epsfac);
 116     charge           = mdatoms->chargeA;
 117     krf              = _mm_set1_pd(fr->ic->k_rf);
 118     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 119     crf              = _mm_set1_pd(fr->ic->c_rf);
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 127     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 128     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     jq1              = _mm_set1_pd(charge[inr+1]);
 132     jq2              = _mm_set1_pd(charge[inr+2]);
 133     jq3              = _mm_set1_pd(charge[inr+3]);
 134     vdwjidx0A        = 2*vdwtype[inr+0];
 135     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 136     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 137     qq11             = _mm_mul_pd(iq1,jq1);
 138     qq12             = _mm_mul_pd(iq1,jq2);
 139     qq13             = _mm_mul_pd(iq1,jq3);
 140     qq21             = _mm_mul_pd(iq2,jq1);
 141     qq22             = _mm_mul_pd(iq2,jq2);
 142     qq23             = _mm_mul_pd(iq2,jq3);
 143     qq31             = _mm_mul_pd(iq3,jq1);
 144     qq32             = _mm_mul_pd(iq3,jq2);
 145     qq33             = _mm_mul_pd(iq3,jq3);
 146
 147     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 148     rcutoff_scalar   = fr->rcoulomb;
 149     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 150     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 151
 152     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 153     rvdw             = _mm_set1_pd(fr->rvdw);
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     /* Start outer loop over neighborlists */
 164     for(iidx=0; iidx<nri; iidx++)
 165     {
 166         /* Load shift vector for this list */
 167         i_shift_offset   = DIM*shiftidx[iidx];
 168
 169         /* Load limits for loop over neighbors */
 170         j_index_start    = jindex[iidx];
 171         j_index_end      = jindex[iidx+1];
 172
 173         /* Get outer coordinate index */
 174         inr              = iinr[iidx];
 175         i_coord_offset   = DIM*inr;
 176
 177         /* Load i particle coords and add shift vector */
 178         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 179                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 180
 181         fix0             = _mm_setzero_pd();
 182         fiy0             = _mm_setzero_pd();
 183         fiz0             = _mm_setzero_pd();
 184         fix1             = _mm_setzero_pd();
 185         fiy1             = _mm_setzero_pd();
 186         fiz1             = _mm_setzero_pd();
 187         fix2             = _mm_setzero_pd();
 188         fiy2             = _mm_setzero_pd();
 189         fiz2             = _mm_setzero_pd();
 190         fix3             = _mm_setzero_pd();
 191         fiy3             = _mm_setzero_pd();
 192         fiz3             = _mm_setzero_pd();
 193
 194         /* Reset potential sums */
 195         velecsum         = _mm_setzero_pd();
 196         vvdwsum          = _mm_setzero_pd();
 197
 198         /* Start inner kernel loop */
 199         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 200         {
 201
 202             /* Get j neighbor index, and coordinate index */
 203             jnrA             = jjnr[jidx];
 204             jnrB             = jjnr[jidx+1];
 205             j_coord_offsetA  = DIM*jnrA;
 206             j_coord_offsetB  = DIM*jnrB;
 207
 208             /* load j atom coordinates */
 209             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 210                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 211                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 212
 213             /* Calculate displacement vector */
 214             dx00             = _mm_sub_pd(ix0,jx0);
 215             dy00             = _mm_sub_pd(iy0,jy0);
 216             dz00             = _mm_sub_pd(iz0,jz0);
 217             dx11             = _mm_sub_pd(ix1,jx1);
 218             dy11             = _mm_sub_pd(iy1,jy1);
 219             dz11             = _mm_sub_pd(iz1,jz1);
 220             dx12             = _mm_sub_pd(ix1,jx2);
 221             dy12             = _mm_sub_pd(iy1,jy2);
 222             dz12             = _mm_sub_pd(iz1,jz2);
 223             dx13             = _mm_sub_pd(ix1,jx3);
 224             dy13             = _mm_sub_pd(iy1,jy3);
 225             dz13             = _mm_sub_pd(iz1,jz3);
 226             dx21             = _mm_sub_pd(ix2,jx1);
 227             dy21             = _mm_sub_pd(iy2,jy1);
 228             dz21             = _mm_sub_pd(iz2,jz1);
 229             dx22             = _mm_sub_pd(ix2,jx2);
 230             dy22             = _mm_sub_pd(iy2,jy2);
 231             dz22             = _mm_sub_pd(iz2,jz2);
 232             dx23             = _mm_sub_pd(ix2,jx3);
 233             dy23             = _mm_sub_pd(iy2,jy3);
 234             dz23             = _mm_sub_pd(iz2,jz3);
 235             dx31             = _mm_sub_pd(ix3,jx1);
 236             dy31             = _mm_sub_pd(iy3,jy1);
 237             dz31             = _mm_sub_pd(iz3,jz1);
 238             dx32             = _mm_sub_pd(ix3,jx2);
 239             dy32             = _mm_sub_pd(iy3,jy2);
 240             dz32             = _mm_sub_pd(iz3,jz2);
 241             dx33             = _mm_sub_pd(ix3,jx3);
 242             dy33             = _mm_sub_pd(iy3,jy3);
 243             dz33             = _mm_sub_pd(iz3,jz3);
 244
 245             /* Calculate squared distance and things based on it */
 246             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 247             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 248             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 249             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 250             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 251             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 252             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 253             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 254             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 255             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 256
 257             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 258             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 259             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 260             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 261             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 262             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 263             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 264             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 265             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 266
 267             rinvsq00         = gmx_mm_inv_pd(rsq00);
 268             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 269             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 270             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 271             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 272             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 273             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 274             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 275             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 276             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 277
 278             fjx0             = _mm_setzero_pd();
 279             fjy0             = _mm_setzero_pd();
 280             fjz0             = _mm_setzero_pd();
 281             fjx1             = _mm_setzero_pd();
 282             fjy1             = _mm_setzero_pd();
 283             fjz1             = _mm_setzero_pd();
 284             fjx2             = _mm_setzero_pd();
 285             fjy2             = _mm_setzero_pd();
 286             fjz2             = _mm_setzero_pd();
 287             fjx3             = _mm_setzero_pd();
 288             fjy3             = _mm_setzero_pd();
 289             fjz3             = _mm_setzero_pd();
 290
 291             /**************************
 292              * CALCULATE INTERACTIONS *
 293              **************************/
 294
 295             if (gmx_mm_any_lt(rsq00,rcutoff2))
 296             {
 297
 298             /* LENNARD-JONES DISPERSION/REPULSION */
 299
 300             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 301             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 302             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 303             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 304                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 305             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 306
 307             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 308
 309             /* Update potential sum for this i atom from the interaction with this j atom. */
 310             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 311             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 312
 313             fscal            = fvdw;
 314
 315             fscal            = _mm_and_pd(fscal,cutoff_mask);
 316
 317             /* Calculate temporary vectorial force */
 318             tx               = _mm_mul_pd(fscal,dx00);
 319             ty               = _mm_mul_pd(fscal,dy00);
 320             tz               = _mm_mul_pd(fscal,dz00);
 321
 322             /* Update vectorial force */
 323             fix0             = _mm_add_pd(fix0,tx);
 324             fiy0             = _mm_add_pd(fiy0,ty);
 325             fiz0             = _mm_add_pd(fiz0,tz);
 326
 327             fjx0             = _mm_add_pd(fjx0,tx);
 328             fjy0             = _mm_add_pd(fjy0,ty);
 329             fjz0             = _mm_add_pd(fjz0,tz);
 330
 331             }
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             if (gmx_mm_any_lt(rsq11,rcutoff2))
 338             {
 339
 340             /* REACTION-FIELD ELECTROSTATICS */
 341             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 342             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 343
 344             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             velec            = _mm_and_pd(velec,cutoff_mask);
 348             velecsum         = _mm_add_pd(velecsum,velec);
 349
 350             fscal            = felec;
 351
 352             fscal            = _mm_and_pd(fscal,cutoff_mask);
 353
 354             /* Calculate temporary vectorial force */
 355             tx               = _mm_mul_pd(fscal,dx11);
 356             ty               = _mm_mul_pd(fscal,dy11);
 357             tz               = _mm_mul_pd(fscal,dz11);
 358
 359             /* Update vectorial force */
 360             fix1             = _mm_add_pd(fix1,tx);
 361             fiy1             = _mm_add_pd(fiy1,ty);
 362             fiz1             = _mm_add_pd(fiz1,tz);
 363
 364             fjx1             = _mm_add_pd(fjx1,tx);
 365             fjy1             = _mm_add_pd(fjy1,ty);
 366             fjz1             = _mm_add_pd(fjz1,tz);
 367
 368             }
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             if (gmx_mm_any_lt(rsq12,rcutoff2))
 375             {
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 379             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 380
 381             cutoff_mask      = _mm_cmplt_pd(rsq12,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,dx12);
 393             ty               = _mm_mul_pd(fscal,dy12);
 394             tz               = _mm_mul_pd(fscal,dz12);
 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             fjx2             = _mm_add_pd(fjx2,tx);
 402             fjy2             = _mm_add_pd(fjy2,ty);
 403             fjz2             = _mm_add_pd(fjz2,tz);
 404
 405             }
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             if (gmx_mm_any_lt(rsq13,rcutoff2))
 412             {
 413
 414             /* REACTION-FIELD ELECTROSTATICS */
 415             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
 416             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
 417
 418             cutoff_mask      = _mm_cmplt_pd(rsq13,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,dx13);
 430             ty               = _mm_mul_pd(fscal,dy13);
 431             tz               = _mm_mul_pd(fscal,dz13);
 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             fjx3             = _mm_add_pd(fjx3,tx);
 439             fjy3             = _mm_add_pd(fjy3,ty);
 440             fjz3             = _mm_add_pd(fjz3,tz);
 441
 442             }
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             if (gmx_mm_any_lt(rsq21,rcutoff2))
 449             {
 450
 451             /* REACTION-FIELD ELECTROSTATICS */
 452             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 453             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 454
 455             cutoff_mask      = _mm_cmplt_pd(rsq21,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,dx21);
 467             ty               = _mm_mul_pd(fscal,dy21);
 468             tz               = _mm_mul_pd(fscal,dz21);
 469
 470             /* Update vectorial force */
 471             fix2             = _mm_add_pd(fix2,tx);
 472             fiy2             = _mm_add_pd(fiy2,ty);
 473             fiz2             = _mm_add_pd(fiz2,tz);
 474
 475             fjx1             = _mm_add_pd(fjx1,tx);
 476             fjy1             = _mm_add_pd(fjy1,ty);
 477             fjz1             = _mm_add_pd(fjz1,tz);
 478
 479             }
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             if (gmx_mm_any_lt(rsq22,rcutoff2))
 486             {
 487
 488             /* REACTION-FIELD ELECTROSTATICS */
 489             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 490             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 491
 492             cutoff_mask      = _mm_cmplt_pd(rsq22,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,dx22);
 504             ty               = _mm_mul_pd(fscal,dy22);
 505             tz               = _mm_mul_pd(fscal,dz22);
 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             fjx2             = _mm_add_pd(fjx2,tx);
 513             fjy2             = _mm_add_pd(fjy2,ty);
 514             fjz2             = _mm_add_pd(fjz2,tz);
 515
 516             }
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             if (gmx_mm_any_lt(rsq23,rcutoff2))
 523             {
 524
 525             /* REACTION-FIELD ELECTROSTATICS */
 526             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
 527             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
 528
 529             cutoff_mask      = _mm_cmplt_pd(rsq23,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,dx23);
 541             ty               = _mm_mul_pd(fscal,dy23);
 542             tz               = _mm_mul_pd(fscal,dz23);
 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             fjx3             = _mm_add_pd(fjx3,tx);
 550             fjy3             = _mm_add_pd(fjy3,ty);
 551             fjz3             = _mm_add_pd(fjz3,tz);
 552
 553             }
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             if (gmx_mm_any_lt(rsq31,rcutoff2))
 560             {
 561
 562             /* REACTION-FIELD ELECTROSTATICS */
 563             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
 564             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
 565
 566             cutoff_mask      = _mm_cmplt_pd(rsq31,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,dx31);
 578             ty               = _mm_mul_pd(fscal,dy31);
 579             tz               = _mm_mul_pd(fscal,dz31);
 580
 581             /* Update vectorial force */
 582             fix3             = _mm_add_pd(fix3,tx);
 583             fiy3             = _mm_add_pd(fiy3,ty);
 584             fiz3             = _mm_add_pd(fiz3,tz);
 585
 586             fjx1             = _mm_add_pd(fjx1,tx);
 587             fjy1             = _mm_add_pd(fjy1,ty);
 588             fjz1             = _mm_add_pd(fjz1,tz);
 589
 590             }
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             if (gmx_mm_any_lt(rsq32,rcutoff2))
 597             {
 598
 599             /* REACTION-FIELD ELECTROSTATICS */
 600             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
 601             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
 602
 603             cutoff_mask      = _mm_cmplt_pd(rsq32,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,dx32);
 615             ty               = _mm_mul_pd(fscal,dy32);
 616             tz               = _mm_mul_pd(fscal,dz32);
 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             fjx2             = _mm_add_pd(fjx2,tx);
 624             fjy2             = _mm_add_pd(fjy2,ty);
 625             fjz2             = _mm_add_pd(fjz2,tz);
 626
 627             }
 628
 629             /**************************
 630              * CALCULATE INTERACTIONS *
 631              **************************/
 632
 633             if (gmx_mm_any_lt(rsq33,rcutoff2))
 634             {
 635
 636             /* REACTION-FIELD ELECTROSTATICS */
 637             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
 638             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
 639
 640             cutoff_mask      = _mm_cmplt_pd(rsq33,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,dx33);
 652             ty               = _mm_mul_pd(fscal,dy33);
 653             tz               = _mm_mul_pd(fscal,dz33);
 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             fjx3             = _mm_add_pd(fjx3,tx);
 661             fjy3             = _mm_add_pd(fjy3,ty);
 662             fjz3             = _mm_add_pd(fjz3,tz);
 663
 664             }
 665
 666             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);
 667
 668             /* Inner loop uses 368 flops */
 669         }
 670
 671         if(jidx<j_index_end)
 672         {
 673
 674             jnrA             = jjnr[jidx];
 675             j_coord_offsetA  = DIM*jnrA;
 676
 677             /* load j atom coordinates */
 678             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 679                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 680                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 681
 682             /* Calculate displacement vector */
 683             dx00             = _mm_sub_pd(ix0,jx0);
 684             dy00             = _mm_sub_pd(iy0,jy0);
 685             dz00             = _mm_sub_pd(iz0,jz0);
 686             dx11             = _mm_sub_pd(ix1,jx1);
 687             dy11             = _mm_sub_pd(iy1,jy1);
 688             dz11             = _mm_sub_pd(iz1,jz1);
 689             dx12             = _mm_sub_pd(ix1,jx2);
 690             dy12             = _mm_sub_pd(iy1,jy2);
 691             dz12             = _mm_sub_pd(iz1,jz2);
 692             dx13             = _mm_sub_pd(ix1,jx3);
 693             dy13             = _mm_sub_pd(iy1,jy3);
 694             dz13             = _mm_sub_pd(iz1,jz3);
 695             dx21             = _mm_sub_pd(ix2,jx1);
 696             dy21             = _mm_sub_pd(iy2,jy1);
 697             dz21             = _mm_sub_pd(iz2,jz1);
 698             dx22             = _mm_sub_pd(ix2,jx2);
 699             dy22             = _mm_sub_pd(iy2,jy2);
 700             dz22             = _mm_sub_pd(iz2,jz2);
 701             dx23             = _mm_sub_pd(ix2,jx3);
 702             dy23             = _mm_sub_pd(iy2,jy3);
 703             dz23             = _mm_sub_pd(iz2,jz3);
 704             dx31             = _mm_sub_pd(ix3,jx1);
 705             dy31             = _mm_sub_pd(iy3,jy1);
 706             dz31             = _mm_sub_pd(iz3,jz1);
 707             dx32             = _mm_sub_pd(ix3,jx2);
 708             dy32             = _mm_sub_pd(iy3,jy2);
 709             dz32             = _mm_sub_pd(iz3,jz2);
 710             dx33             = _mm_sub_pd(ix3,jx3);
 711             dy33             = _mm_sub_pd(iy3,jy3);
 712             dz33             = _mm_sub_pd(iz3,jz3);
 713
 714             /* Calculate squared distance and things based on it */
 715             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 716             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 717             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 718             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 719             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 720             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 721             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 722             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 723             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 724             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 725
 726             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 727             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 728             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 729             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 730             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 731             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 732             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 733             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 734             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 735
 736             rinvsq00         = gmx_mm_inv_pd(rsq00);
 737             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 738             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 739             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 740             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 741             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 742             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 743             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 744             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 745             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 746
 747             fjx0             = _mm_setzero_pd();
 748             fjy0             = _mm_setzero_pd();
 749             fjz0             = _mm_setzero_pd();
 750             fjx1             = _mm_setzero_pd();
 751             fjy1             = _mm_setzero_pd();
 752             fjz1             = _mm_setzero_pd();
 753             fjx2             = _mm_setzero_pd();
 754             fjy2             = _mm_setzero_pd();
 755             fjz2             = _mm_setzero_pd();
 756             fjx3             = _mm_setzero_pd();
 757             fjy3             = _mm_setzero_pd();
 758             fjz3             = _mm_setzero_pd();
 759
 760             /**************************
 761              * CALCULATE INTERACTIONS *
 762              **************************/
 763
 764             if (gmx_mm_any_lt(rsq00,rcutoff2))
 765             {
 766
 767             /* LENNARD-JONES DISPERSION/REPULSION */
 768
 769             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 770             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 771             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 772             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 773                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 774             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 775
 776             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 777
 778             /* Update potential sum for this i atom from the interaction with this j atom. */
 779             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 780             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 781             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 782
 783             fscal            = fvdw;
 784
 785             fscal            = _mm_and_pd(fscal,cutoff_mask);
 786
 787             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 788
 789             /* Calculate temporary vectorial force */
 790             tx               = _mm_mul_pd(fscal,dx00);
 791             ty               = _mm_mul_pd(fscal,dy00);
 792             tz               = _mm_mul_pd(fscal,dz00);
 793
 794             /* Update vectorial force */
 795             fix0             = _mm_add_pd(fix0,tx);
 796             fiy0             = _mm_add_pd(fiy0,ty);
 797             fiz0             = _mm_add_pd(fiz0,tz);
 798
 799             fjx0             = _mm_add_pd(fjx0,tx);
 800             fjy0             = _mm_add_pd(fjy0,ty);
 801             fjz0             = _mm_add_pd(fjz0,tz);
 802
 803             }
 804
 805             /**************************
 806              * CALCULATE INTERACTIONS *
 807              **************************/
 808
 809             if (gmx_mm_any_lt(rsq11,rcutoff2))
 810             {
 811
 812             /* REACTION-FIELD ELECTROSTATICS */
 813             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 814             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 815
 816             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 817
 818             /* Update potential sum for this i atom from the interaction with this j atom. */
 819             velec            = _mm_and_pd(velec,cutoff_mask);
 820             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 821             velecsum         = _mm_add_pd(velecsum,velec);
 822
 823             fscal            = felec;
 824
 825             fscal            = _mm_and_pd(fscal,cutoff_mask);
 826
 827             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 828
 829             /* Calculate temporary vectorial force */
 830             tx               = _mm_mul_pd(fscal,dx11);
 831             ty               = _mm_mul_pd(fscal,dy11);
 832             tz               = _mm_mul_pd(fscal,dz11);
 833
 834             /* Update vectorial force */
 835             fix1             = _mm_add_pd(fix1,tx);
 836             fiy1             = _mm_add_pd(fiy1,ty);
 837             fiz1             = _mm_add_pd(fiz1,tz);
 838
 839             fjx1             = _mm_add_pd(fjx1,tx);
 840             fjy1             = _mm_add_pd(fjy1,ty);
 841             fjz1             = _mm_add_pd(fjz1,tz);
 842
 843             }
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             if (gmx_mm_any_lt(rsq12,rcutoff2))
 850             {
 851
 852             /* REACTION-FIELD ELECTROSTATICS */
 853             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 854             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 855
 856             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 857
 858             /* Update potential sum for this i atom from the interaction with this j atom. */
 859             velec            = _mm_and_pd(velec,cutoff_mask);
 860             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 861             velecsum         = _mm_add_pd(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm_and_pd(fscal,cutoff_mask);
 866
 867             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 868
 869             /* Calculate temporary vectorial force */
 870             tx               = _mm_mul_pd(fscal,dx12);
 871             ty               = _mm_mul_pd(fscal,dy12);
 872             tz               = _mm_mul_pd(fscal,dz12);
 873
 874             /* Update vectorial force */
 875             fix1             = _mm_add_pd(fix1,tx);
 876             fiy1             = _mm_add_pd(fiy1,ty);
 877             fiz1             = _mm_add_pd(fiz1,tz);
 878
 879             fjx2             = _mm_add_pd(fjx2,tx);
 880             fjy2             = _mm_add_pd(fjy2,ty);
 881             fjz2             = _mm_add_pd(fjz2,tz);
 882
 883             }
 884
 885             /**************************
 886              * CALCULATE INTERACTIONS *
 887              **************************/
 888
 889             if (gmx_mm_any_lt(rsq13,rcutoff2))
 890             {
 891
 892             /* REACTION-FIELD ELECTROSTATICS */
 893             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
 894             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
 895
 896             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
 897
 898             /* Update potential sum for this i atom from the interaction with this j atom. */
 899             velec            = _mm_and_pd(velec,cutoff_mask);
 900             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 901             velecsum         = _mm_add_pd(velecsum,velec);
 902
 903             fscal            = felec;
 904
 905             fscal            = _mm_and_pd(fscal,cutoff_mask);
 906
 907             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 908
 909             /* Calculate temporary vectorial force */
 910             tx               = _mm_mul_pd(fscal,dx13);
 911             ty               = _mm_mul_pd(fscal,dy13);
 912             tz               = _mm_mul_pd(fscal,dz13);
 913
 914             /* Update vectorial force */
 915             fix1             = _mm_add_pd(fix1,tx);
 916             fiy1             = _mm_add_pd(fiy1,ty);
 917             fiz1             = _mm_add_pd(fiz1,tz);
 918
 919             fjx3             = _mm_add_pd(fjx3,tx);
 920             fjy3             = _mm_add_pd(fjy3,ty);
 921             fjz3             = _mm_add_pd(fjz3,tz);
 922
 923             }
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             if (gmx_mm_any_lt(rsq21,rcutoff2))
 930             {
 931
 932             /* REACTION-FIELD ELECTROSTATICS */
 933             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 934             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 935
 936             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 937
 938             /* Update potential sum for this i atom from the interaction with this j atom. */
 939             velec            = _mm_and_pd(velec,cutoff_mask);
 940             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 941             velecsum         = _mm_add_pd(velecsum,velec);
 942
 943             fscal            = felec;
 944
 945             fscal            = _mm_and_pd(fscal,cutoff_mask);
 946
 947             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 948
 949             /* Calculate temporary vectorial force */
 950             tx               = _mm_mul_pd(fscal,dx21);
 951             ty               = _mm_mul_pd(fscal,dy21);
 952             tz               = _mm_mul_pd(fscal,dz21);
 953
 954             /* Update vectorial force */
 955             fix2             = _mm_add_pd(fix2,tx);
 956             fiy2             = _mm_add_pd(fiy2,ty);
 957             fiz2             = _mm_add_pd(fiz2,tz);
 958
 959             fjx1             = _mm_add_pd(fjx1,tx);
 960             fjy1             = _mm_add_pd(fjy1,ty);
 961             fjz1             = _mm_add_pd(fjz1,tz);
 962
 963             }
 964
 965             /**************************
 966              * CALCULATE INTERACTIONS *
 967              **************************/
 968
 969             if (gmx_mm_any_lt(rsq22,rcutoff2))
 970             {
 971
 972             /* REACTION-FIELD ELECTROSTATICS */
 973             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 974             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 975
 976             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 977
 978             /* Update potential sum for this i atom from the interaction with this j atom. */
 979             velec            = _mm_and_pd(velec,cutoff_mask);
 980             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 981             velecsum         = _mm_add_pd(velecsum,velec);
 982
 983             fscal            = felec;
 984
 985             fscal            = _mm_and_pd(fscal,cutoff_mask);
 986
 987             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 988
 989             /* Calculate temporary vectorial force */
 990             tx               = _mm_mul_pd(fscal,dx22);
 991             ty               = _mm_mul_pd(fscal,dy22);
 992             tz               = _mm_mul_pd(fscal,dz22);
 993
 994             /* Update vectorial force */
 995             fix2             = _mm_add_pd(fix2,tx);
 996             fiy2             = _mm_add_pd(fiy2,ty);
 997             fiz2             = _mm_add_pd(fiz2,tz);
 998
 999             fjx2             = _mm_add_pd(fjx2,tx);
1000             fjy2             = _mm_add_pd(fjy2,ty);
1001             fjz2             = _mm_add_pd(fjz2,tz);
1002
1003             }
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             if (gmx_mm_any_lt(rsq23,rcutoff2))
1010             {
1011
1012             /* REACTION-FIELD ELECTROSTATICS */
1013             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
1014             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1015
1016             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
1017
1018             /* Update potential sum for this i atom from the interaction with this j atom. */
1019             velec            = _mm_and_pd(velec,cutoff_mask);
1020             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1021             velecsum         = _mm_add_pd(velecsum,velec);
1022
1023             fscal            = felec;
1024
1025             fscal            = _mm_and_pd(fscal,cutoff_mask);
1026
1027             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1028
1029             /* Calculate temporary vectorial force */
1030             tx               = _mm_mul_pd(fscal,dx23);
1031             ty               = _mm_mul_pd(fscal,dy23);
1032             tz               = _mm_mul_pd(fscal,dz23);
1033
1034             /* Update vectorial force */
1035             fix2             = _mm_add_pd(fix2,tx);
1036             fiy2             = _mm_add_pd(fiy2,ty);
1037             fiz2             = _mm_add_pd(fiz2,tz);
1038
1039             fjx3             = _mm_add_pd(fjx3,tx);
1040             fjy3             = _mm_add_pd(fjy3,ty);
1041             fjz3             = _mm_add_pd(fjz3,tz);
1042
1043             }
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             if (gmx_mm_any_lt(rsq31,rcutoff2))
1050             {
1051
1052             /* REACTION-FIELD ELECTROSTATICS */
1053             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
1054             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1055
1056             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
1057
1058             /* Update potential sum for this i atom from the interaction with this j atom. */
1059             velec            = _mm_and_pd(velec,cutoff_mask);
1060             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1061             velecsum         = _mm_add_pd(velecsum,velec);
1062
1063             fscal            = felec;
1064
1065             fscal            = _mm_and_pd(fscal,cutoff_mask);
1066
1067             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1068
1069             /* Calculate temporary vectorial force */
1070             tx               = _mm_mul_pd(fscal,dx31);
1071             ty               = _mm_mul_pd(fscal,dy31);
1072             tz               = _mm_mul_pd(fscal,dz31);
1073
1074             /* Update vectorial force */
1075             fix3             = _mm_add_pd(fix3,tx);
1076             fiy3             = _mm_add_pd(fiy3,ty);
1077             fiz3             = _mm_add_pd(fiz3,tz);
1078
1079             fjx1             = _mm_add_pd(fjx1,tx);
1080             fjy1             = _mm_add_pd(fjy1,ty);
1081             fjz1             = _mm_add_pd(fjz1,tz);
1082
1083             }
1084
1085             /**************************
1086              * CALCULATE INTERACTIONS *
1087              **************************/
1088
1089             if (gmx_mm_any_lt(rsq32,rcutoff2))
1090             {
1091
1092             /* REACTION-FIELD ELECTROSTATICS */
1093             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
1094             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1095
1096             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
1097
1098             /* Update potential sum for this i atom from the interaction with this j atom. */
1099             velec            = _mm_and_pd(velec,cutoff_mask);
1100             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1101             velecsum         = _mm_add_pd(velecsum,velec);
1102
1103             fscal            = felec;
1104
1105             fscal            = _mm_and_pd(fscal,cutoff_mask);
1106
1107             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1108
1109             /* Calculate temporary vectorial force */
1110             tx               = _mm_mul_pd(fscal,dx32);
1111             ty               = _mm_mul_pd(fscal,dy32);
1112             tz               = _mm_mul_pd(fscal,dz32);
1113
1114             /* Update vectorial force */
1115             fix3             = _mm_add_pd(fix3,tx);
1116             fiy3             = _mm_add_pd(fiy3,ty);
1117             fiz3             = _mm_add_pd(fiz3,tz);
1118
1119             fjx2             = _mm_add_pd(fjx2,tx);
1120             fjy2             = _mm_add_pd(fjy2,ty);
1121             fjz2             = _mm_add_pd(fjz2,tz);
1122
1123             }
1124
1125             /**************************
1126              * CALCULATE INTERACTIONS *
1127              **************************/
1128
1129             if (gmx_mm_any_lt(rsq33,rcutoff2))
1130             {
1131
1132             /* REACTION-FIELD ELECTROSTATICS */
1133             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1134             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1135
1136             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
1137
1138             /* Update potential sum for this i atom from the interaction with this j atom. */
1139             velec            = _mm_and_pd(velec,cutoff_mask);
1140             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1141             velecsum         = _mm_add_pd(velecsum,velec);
1142
1143             fscal            = felec;
1144
1145             fscal            = _mm_and_pd(fscal,cutoff_mask);
1146
1147             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1148
1149             /* Calculate temporary vectorial force */
1150             tx               = _mm_mul_pd(fscal,dx33);
1151             ty               = _mm_mul_pd(fscal,dy33);
1152             tz               = _mm_mul_pd(fscal,dz33);
1153
1154             /* Update vectorial force */
1155             fix3             = _mm_add_pd(fix3,tx);
1156             fiy3             = _mm_add_pd(fiy3,ty);
1157             fiz3             = _mm_add_pd(fiz3,tz);
1158
1159             fjx3             = _mm_add_pd(fjx3,tx);
1160             fjy3             = _mm_add_pd(fjy3,ty);
1161             fjz3             = _mm_add_pd(fjz3,tz);
1162
1163             }
1164
1165             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1166
1167             /* Inner loop uses 368 flops */
1168         }
1169
1170         /* End of innermost loop */
1171
1172         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1173                                               f+i_coord_offset,fshift+i_shift_offset);
1174
1175         ggid                        = gid[iidx];
1176         /* Update potential energies */
1177         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1178         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1179
1180         /* Increment number of inner iterations */
1181         inneriter                  += j_index_end - j_index_start;
1182
1183         /* Outer loop uses 26 flops */
1184     }
1185
1186     /* Increment number of outer iterations */
1187     outeriter        += nri;
1188
1189     /* Update outer/inner flops */
1190
1191     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1192 }
1193 /*
1194  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse4_1_double
1195  * Electrostatics interaction: ReactionField
1196  * VdW interaction:            LennardJones
1197  * Geometry:                   Water4-Water4
1198  * Calculate force/pot:        Force
1199  */
1200 void
1201 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse4_1_double
1202                     (t_nblist * gmx_restrict                nlist,
1203                      rvec * gmx_restrict                    xx,
1204                      rvec * gmx_restrict                    ff,
1205                      t_forcerec * gmx_restrict              fr,
1206                      t_mdatoms * gmx_restrict               mdatoms,
1207                      nb_kernel_data_t * gmx_restrict        kernel_data,
1208                      t_nrnb * gmx_restrict                  nrnb)
1209 {
1210     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1211      * just 0 for non-waters.
1212      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1213      * jnr indices corresponding to data put in the four positions in the SIMD register.
1214      */
1215     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1216     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1217     int              jnrA,jnrB;
1218     int              j_coord_offsetA,j_coord_offsetB;
1219     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1220     real             rcutoff_scalar;
1221     real             *shiftvec,*fshift,*x,*f;
1222     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1223     int              vdwioffset0;
1224     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1225     int              vdwioffset1;
1226     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1227     int              vdwioffset2;
1228     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1229     int              vdwioffset3;
1230     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1231     int              vdwjidx0A,vdwjidx0B;
1232     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1233     int              vdwjidx1A,vdwjidx1B;
1234     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1235     int              vdwjidx2A,vdwjidx2B;
1236     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1237     int              vdwjidx3A,vdwjidx3B;
1238     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1239     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1240     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1241     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1242     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1243     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1244     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1245     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1246     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1247     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1248     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1249     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1250     real             *charge;
1251     int              nvdwtype;
1252     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1253     int              *vdwtype;
1254     real             *vdwparam;
1255     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1256     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1257     __m128d          dummy_mask,cutoff_mask;
1258     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1259     __m128d          one     = _mm_set1_pd(1.0);
1260     __m128d          two     = _mm_set1_pd(2.0);
1261     x                = xx[0];
1262     f                = ff[0];
1263
1264     nri              = nlist->nri;
1265     iinr             = nlist->iinr;
1266     jindex           = nlist->jindex;
1267     jjnr             = nlist->jjnr;
1268     shiftidx         = nlist->shift;
1269     gid              = nlist->gid;
1270     shiftvec         = fr->shift_vec[0];
1271     fshift           = fr->fshift[0];
1272     facel            = _mm_set1_pd(fr->epsfac);
1273     charge           = mdatoms->chargeA;
1274     krf              = _mm_set1_pd(fr->ic->k_rf);
1275     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1276     crf              = _mm_set1_pd(fr->ic->c_rf);
1277     nvdwtype         = fr->ntype;
1278     vdwparam         = fr->nbfp;
1279     vdwtype          = mdatoms->typeA;
1280
1281     /* Setup water-specific parameters */
1282     inr              = nlist->iinr[0];
1283     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1284     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1285     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1286     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1287
1288     jq1              = _mm_set1_pd(charge[inr+1]);
1289     jq2              = _mm_set1_pd(charge[inr+2]);
1290     jq3              = _mm_set1_pd(charge[inr+3]);
1291     vdwjidx0A        = 2*vdwtype[inr+0];
1292     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1293     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1294     qq11             = _mm_mul_pd(iq1,jq1);
1295     qq12             = _mm_mul_pd(iq1,jq2);
1296     qq13             = _mm_mul_pd(iq1,jq3);
1297     qq21             = _mm_mul_pd(iq2,jq1);
1298     qq22             = _mm_mul_pd(iq2,jq2);
1299     qq23             = _mm_mul_pd(iq2,jq3);
1300     qq31             = _mm_mul_pd(iq3,jq1);
1301     qq32             = _mm_mul_pd(iq3,jq2);
1302     qq33             = _mm_mul_pd(iq3,jq3);
1303
1304     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1305     rcutoff_scalar   = fr->rcoulomb;
1306     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1307     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1308
1309     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
1310     rvdw             = _mm_set1_pd(fr->rvdw);
1311
1312     /* Avoid stupid compiler warnings */
1313     jnrA = jnrB = 0;
1314     j_coord_offsetA = 0;
1315     j_coord_offsetB = 0;
1316
1317     outeriter        = 0;
1318     inneriter        = 0;
1319
1320     /* Start outer loop over neighborlists */
1321     for(iidx=0; iidx<nri; iidx++)
1322     {
1323         /* Load shift vector for this list */
1324         i_shift_offset   = DIM*shiftidx[iidx];
1325
1326         /* Load limits for loop over neighbors */
1327         j_index_start    = jindex[iidx];
1328         j_index_end      = jindex[iidx+1];
1329
1330         /* Get outer coordinate index */
1331         inr              = iinr[iidx];
1332         i_coord_offset   = DIM*inr;
1333
1334         /* Load i particle coords and add shift vector */
1335         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1336                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1337
1338         fix0             = _mm_setzero_pd();
1339         fiy0             = _mm_setzero_pd();
1340         fiz0             = _mm_setzero_pd();
1341         fix1             = _mm_setzero_pd();
1342         fiy1             = _mm_setzero_pd();
1343         fiz1             = _mm_setzero_pd();
1344         fix2             = _mm_setzero_pd();
1345         fiy2             = _mm_setzero_pd();
1346         fiz2             = _mm_setzero_pd();
1347         fix3             = _mm_setzero_pd();
1348         fiy3             = _mm_setzero_pd();
1349         fiz3             = _mm_setzero_pd();
1350
1351         /* Start inner kernel loop */
1352         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1353         {
1354
1355             /* Get j neighbor index, and coordinate index */
1356             jnrA             = jjnr[jidx];
1357             jnrB             = jjnr[jidx+1];
1358             j_coord_offsetA  = DIM*jnrA;
1359             j_coord_offsetB  = DIM*jnrB;
1360
1361             /* load j atom coordinates */
1362             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1363                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1364                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1365
1366             /* Calculate displacement vector */
1367             dx00             = _mm_sub_pd(ix0,jx0);
1368             dy00             = _mm_sub_pd(iy0,jy0);
1369             dz00             = _mm_sub_pd(iz0,jz0);
1370             dx11             = _mm_sub_pd(ix1,jx1);
1371             dy11             = _mm_sub_pd(iy1,jy1);
1372             dz11             = _mm_sub_pd(iz1,jz1);
1373             dx12             = _mm_sub_pd(ix1,jx2);
1374             dy12             = _mm_sub_pd(iy1,jy2);
1375             dz12             = _mm_sub_pd(iz1,jz2);
1376             dx13             = _mm_sub_pd(ix1,jx3);
1377             dy13             = _mm_sub_pd(iy1,jy3);
1378             dz13             = _mm_sub_pd(iz1,jz3);
1379             dx21             = _mm_sub_pd(ix2,jx1);
1380             dy21             = _mm_sub_pd(iy2,jy1);
1381             dz21             = _mm_sub_pd(iz2,jz1);
1382             dx22             = _mm_sub_pd(ix2,jx2);
1383             dy22             = _mm_sub_pd(iy2,jy2);
1384             dz22             = _mm_sub_pd(iz2,jz2);
1385             dx23             = _mm_sub_pd(ix2,jx3);
1386             dy23             = _mm_sub_pd(iy2,jy3);
1387             dz23             = _mm_sub_pd(iz2,jz3);
1388             dx31             = _mm_sub_pd(ix3,jx1);
1389             dy31             = _mm_sub_pd(iy3,jy1);
1390             dz31             = _mm_sub_pd(iz3,jz1);
1391             dx32             = _mm_sub_pd(ix3,jx2);
1392             dy32             = _mm_sub_pd(iy3,jy2);
1393             dz32             = _mm_sub_pd(iz3,jz2);
1394             dx33             = _mm_sub_pd(ix3,jx3);
1395             dy33             = _mm_sub_pd(iy3,jy3);
1396             dz33             = _mm_sub_pd(iz3,jz3);
1397
1398             /* Calculate squared distance and things based on it */
1399             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1400             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1401             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1402             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1403             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1404             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1405             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1406             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1407             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1408             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1409
1410             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1411             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1412             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1413             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1414             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1415             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1416             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1417             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1418             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1419
1420             rinvsq00         = gmx_mm_inv_pd(rsq00);
1421             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1422             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1423             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1424             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1425             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1426             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1427             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1428             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1429             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1430
1431             fjx0             = _mm_setzero_pd();
1432             fjy0             = _mm_setzero_pd();
1433             fjz0             = _mm_setzero_pd();
1434             fjx1             = _mm_setzero_pd();
1435             fjy1             = _mm_setzero_pd();
1436             fjz1             = _mm_setzero_pd();
1437             fjx2             = _mm_setzero_pd();
1438             fjy2             = _mm_setzero_pd();
1439             fjz2             = _mm_setzero_pd();
1440             fjx3             = _mm_setzero_pd();
1441             fjy3             = _mm_setzero_pd();
1442             fjz3             = _mm_setzero_pd();
1443
1444             /**************************
1445              * CALCULATE INTERACTIONS *
1446              **************************/
1447
1448             if (gmx_mm_any_lt(rsq00,rcutoff2))
1449             {
1450
1451             /* LENNARD-JONES DISPERSION/REPULSION */
1452
1453             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1454             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1455
1456             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1457
1458             fscal            = fvdw;
1459
1460             fscal            = _mm_and_pd(fscal,cutoff_mask);
1461
1462             /* Calculate temporary vectorial force */
1463             tx               = _mm_mul_pd(fscal,dx00);
1464             ty               = _mm_mul_pd(fscal,dy00);
1465             tz               = _mm_mul_pd(fscal,dz00);
1466
1467             /* Update vectorial force */
1468             fix0             = _mm_add_pd(fix0,tx);
1469             fiy0             = _mm_add_pd(fiy0,ty);
1470             fiz0             = _mm_add_pd(fiz0,tz);
1471
1472             fjx0             = _mm_add_pd(fjx0,tx);
1473             fjy0             = _mm_add_pd(fjy0,ty);
1474             fjz0             = _mm_add_pd(fjz0,tz);
1475
1476             }
1477
1478             /**************************
1479              * CALCULATE INTERACTIONS *
1480              **************************/
1481
1482             if (gmx_mm_any_lt(rsq11,rcutoff2))
1483             {
1484
1485             /* REACTION-FIELD ELECTROSTATICS */
1486             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1487
1488             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1489
1490             fscal            = felec;
1491
1492             fscal            = _mm_and_pd(fscal,cutoff_mask);
1493
1494             /* Calculate temporary vectorial force */
1495             tx               = _mm_mul_pd(fscal,dx11);
1496             ty               = _mm_mul_pd(fscal,dy11);
1497             tz               = _mm_mul_pd(fscal,dz11);
1498
1499             /* Update vectorial force */
1500             fix1             = _mm_add_pd(fix1,tx);
1501             fiy1             = _mm_add_pd(fiy1,ty);
1502             fiz1             = _mm_add_pd(fiz1,tz);
1503
1504             fjx1             = _mm_add_pd(fjx1,tx);
1505             fjy1             = _mm_add_pd(fjy1,ty);
1506             fjz1             = _mm_add_pd(fjz1,tz);
1507
1508             }
1509
1510             /**************************
1511              * CALCULATE INTERACTIONS *
1512              **************************/
1513
1514             if (gmx_mm_any_lt(rsq12,rcutoff2))
1515             {
1516
1517             /* REACTION-FIELD ELECTROSTATICS */
1518             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1519
1520             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1521
1522             fscal            = felec;
1523
1524             fscal            = _mm_and_pd(fscal,cutoff_mask);
1525
1526             /* Calculate temporary vectorial force */
1527             tx               = _mm_mul_pd(fscal,dx12);
1528             ty               = _mm_mul_pd(fscal,dy12);
1529             tz               = _mm_mul_pd(fscal,dz12);
1530
1531             /* Update vectorial force */
1532             fix1             = _mm_add_pd(fix1,tx);
1533             fiy1             = _mm_add_pd(fiy1,ty);
1534             fiz1             = _mm_add_pd(fiz1,tz);
1535
1536             fjx2             = _mm_add_pd(fjx2,tx);
1537             fjy2             = _mm_add_pd(fjy2,ty);
1538             fjz2             = _mm_add_pd(fjz2,tz);
1539
1540             }
1541
1542             /**************************
1543              * CALCULATE INTERACTIONS *
1544              **************************/
1545
1546             if (gmx_mm_any_lt(rsq13,rcutoff2))
1547             {
1548
1549             /* REACTION-FIELD ELECTROSTATICS */
1550             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1551
1552             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
1553
1554             fscal            = felec;
1555
1556             fscal            = _mm_and_pd(fscal,cutoff_mask);
1557
1558             /* Calculate temporary vectorial force */
1559             tx               = _mm_mul_pd(fscal,dx13);
1560             ty               = _mm_mul_pd(fscal,dy13);
1561             tz               = _mm_mul_pd(fscal,dz13);
1562
1563             /* Update vectorial force */
1564             fix1             = _mm_add_pd(fix1,tx);
1565             fiy1             = _mm_add_pd(fiy1,ty);
1566             fiz1             = _mm_add_pd(fiz1,tz);
1567
1568             fjx3             = _mm_add_pd(fjx3,tx);
1569             fjy3             = _mm_add_pd(fjy3,ty);
1570             fjz3             = _mm_add_pd(fjz3,tz);
1571
1572             }
1573
1574             /**************************
1575              * CALCULATE INTERACTIONS *
1576              **************************/
1577
1578             if (gmx_mm_any_lt(rsq21,rcutoff2))
1579             {
1580
1581             /* REACTION-FIELD ELECTROSTATICS */
1582             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1583
1584             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1585
1586             fscal            = felec;
1587
1588             fscal            = _mm_and_pd(fscal,cutoff_mask);
1589
1590             /* Calculate temporary vectorial force */
1591             tx               = _mm_mul_pd(fscal,dx21);
1592             ty               = _mm_mul_pd(fscal,dy21);
1593             tz               = _mm_mul_pd(fscal,dz21);
1594
1595             /* Update vectorial force */
1596             fix2             = _mm_add_pd(fix2,tx);
1597             fiy2             = _mm_add_pd(fiy2,ty);
1598             fiz2             = _mm_add_pd(fiz2,tz);
1599
1600             fjx1             = _mm_add_pd(fjx1,tx);
1601             fjy1             = _mm_add_pd(fjy1,ty);
1602             fjz1             = _mm_add_pd(fjz1,tz);
1603
1604             }
1605
1606             /**************************
1607              * CALCULATE INTERACTIONS *
1608              **************************/
1609
1610             if (gmx_mm_any_lt(rsq22,rcutoff2))
1611             {
1612
1613             /* REACTION-FIELD ELECTROSTATICS */
1614             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1615
1616             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1617
1618             fscal            = felec;
1619
1620             fscal            = _mm_and_pd(fscal,cutoff_mask);
1621
1622             /* Calculate temporary vectorial force */
1623             tx               = _mm_mul_pd(fscal,dx22);
1624             ty               = _mm_mul_pd(fscal,dy22);
1625             tz               = _mm_mul_pd(fscal,dz22);
1626
1627             /* Update vectorial force */
1628             fix2             = _mm_add_pd(fix2,tx);
1629             fiy2             = _mm_add_pd(fiy2,ty);
1630             fiz2             = _mm_add_pd(fiz2,tz);
1631
1632             fjx2             = _mm_add_pd(fjx2,tx);
1633             fjy2             = _mm_add_pd(fjy2,ty);
1634             fjz2             = _mm_add_pd(fjz2,tz);
1635
1636             }
1637
1638             /**************************
1639              * CALCULATE INTERACTIONS *
1640              **************************/
1641
1642             if (gmx_mm_any_lt(rsq23,rcutoff2))
1643             {
1644
1645             /* REACTION-FIELD ELECTROSTATICS */
1646             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1647
1648             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
1649
1650             fscal            = felec;
1651
1652             fscal            = _mm_and_pd(fscal,cutoff_mask);
1653
1654             /* Calculate temporary vectorial force */
1655             tx               = _mm_mul_pd(fscal,dx23);
1656             ty               = _mm_mul_pd(fscal,dy23);
1657             tz               = _mm_mul_pd(fscal,dz23);
1658
1659             /* Update vectorial force */
1660             fix2             = _mm_add_pd(fix2,tx);
1661             fiy2             = _mm_add_pd(fiy2,ty);
1662             fiz2             = _mm_add_pd(fiz2,tz);
1663
1664             fjx3             = _mm_add_pd(fjx3,tx);
1665             fjy3             = _mm_add_pd(fjy3,ty);
1666             fjz3             = _mm_add_pd(fjz3,tz);
1667
1668             }
1669
1670             /**************************
1671              * CALCULATE INTERACTIONS *
1672              **************************/
1673
1674             if (gmx_mm_any_lt(rsq31,rcutoff2))
1675             {
1676
1677             /* REACTION-FIELD ELECTROSTATICS */
1678             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1679
1680             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
1681
1682             fscal            = felec;
1683
1684             fscal            = _mm_and_pd(fscal,cutoff_mask);
1685
1686             /* Calculate temporary vectorial force */
1687             tx               = _mm_mul_pd(fscal,dx31);
1688             ty               = _mm_mul_pd(fscal,dy31);
1689             tz               = _mm_mul_pd(fscal,dz31);
1690
1691             /* Update vectorial force */
1692             fix3             = _mm_add_pd(fix3,tx);
1693             fiy3             = _mm_add_pd(fiy3,ty);
1694             fiz3             = _mm_add_pd(fiz3,tz);
1695
1696             fjx1             = _mm_add_pd(fjx1,tx);
1697             fjy1             = _mm_add_pd(fjy1,ty);
1698             fjz1             = _mm_add_pd(fjz1,tz);
1699
1700             }
1701
1702             /**************************
1703              * CALCULATE INTERACTIONS *
1704              **************************/
1705
1706             if (gmx_mm_any_lt(rsq32,rcutoff2))
1707             {
1708
1709             /* REACTION-FIELD ELECTROSTATICS */
1710             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1711
1712             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
1713
1714             fscal            = felec;
1715
1716             fscal            = _mm_and_pd(fscal,cutoff_mask);
1717
1718             /* Calculate temporary vectorial force */
1719             tx               = _mm_mul_pd(fscal,dx32);
1720             ty               = _mm_mul_pd(fscal,dy32);
1721             tz               = _mm_mul_pd(fscal,dz32);
1722
1723             /* Update vectorial force */
1724             fix3             = _mm_add_pd(fix3,tx);
1725             fiy3             = _mm_add_pd(fiy3,ty);
1726             fiz3             = _mm_add_pd(fiz3,tz);
1727
1728             fjx2             = _mm_add_pd(fjx2,tx);
1729             fjy2             = _mm_add_pd(fjy2,ty);
1730             fjz2             = _mm_add_pd(fjz2,tz);
1731
1732             }
1733
1734             /**************************
1735              * CALCULATE INTERACTIONS *
1736              **************************/
1737
1738             if (gmx_mm_any_lt(rsq33,rcutoff2))
1739             {
1740
1741             /* REACTION-FIELD ELECTROSTATICS */
1742             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1743
1744             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
1745
1746             fscal            = felec;
1747
1748             fscal            = _mm_and_pd(fscal,cutoff_mask);
1749
1750             /* Calculate temporary vectorial force */
1751             tx               = _mm_mul_pd(fscal,dx33);
1752             ty               = _mm_mul_pd(fscal,dy33);
1753             tz               = _mm_mul_pd(fscal,dz33);
1754
1755             /* Update vectorial force */
1756             fix3             = _mm_add_pd(fix3,tx);
1757             fiy3             = _mm_add_pd(fiy3,ty);
1758             fiz3             = _mm_add_pd(fiz3,tz);
1759
1760             fjx3             = _mm_add_pd(fjx3,tx);
1761             fjy3             = _mm_add_pd(fjy3,ty);
1762             fjz3             = _mm_add_pd(fjz3,tz);
1763
1764             }
1765
1766             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);
1767
1768             /* Inner loop uses 303 flops */
1769         }
1770
1771         if(jidx<j_index_end)
1772         {
1773
1774             jnrA             = jjnr[jidx];
1775             j_coord_offsetA  = DIM*jnrA;
1776
1777             /* load j atom coordinates */
1778             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1779                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1780                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1781
1782             /* Calculate displacement vector */
1783             dx00             = _mm_sub_pd(ix0,jx0);
1784             dy00             = _mm_sub_pd(iy0,jy0);
1785             dz00             = _mm_sub_pd(iz0,jz0);
1786             dx11             = _mm_sub_pd(ix1,jx1);
1787             dy11             = _mm_sub_pd(iy1,jy1);
1788             dz11             = _mm_sub_pd(iz1,jz1);
1789             dx12             = _mm_sub_pd(ix1,jx2);
1790             dy12             = _mm_sub_pd(iy1,jy2);
1791             dz12             = _mm_sub_pd(iz1,jz2);
1792             dx13             = _mm_sub_pd(ix1,jx3);
1793             dy13             = _mm_sub_pd(iy1,jy3);
1794             dz13             = _mm_sub_pd(iz1,jz3);
1795             dx21             = _mm_sub_pd(ix2,jx1);
1796             dy21             = _mm_sub_pd(iy2,jy1);
1797             dz21             = _mm_sub_pd(iz2,jz1);
1798             dx22             = _mm_sub_pd(ix2,jx2);
1799             dy22             = _mm_sub_pd(iy2,jy2);
1800             dz22             = _mm_sub_pd(iz2,jz2);
1801             dx23             = _mm_sub_pd(ix2,jx3);
1802             dy23             = _mm_sub_pd(iy2,jy3);
1803             dz23             = _mm_sub_pd(iz2,jz3);
1804             dx31             = _mm_sub_pd(ix3,jx1);
1805             dy31             = _mm_sub_pd(iy3,jy1);
1806             dz31             = _mm_sub_pd(iz3,jz1);
1807             dx32             = _mm_sub_pd(ix3,jx2);
1808             dy32             = _mm_sub_pd(iy3,jy2);
1809             dz32             = _mm_sub_pd(iz3,jz2);
1810             dx33             = _mm_sub_pd(ix3,jx3);
1811             dy33             = _mm_sub_pd(iy3,jy3);
1812             dz33             = _mm_sub_pd(iz3,jz3);
1813
1814             /* Calculate squared distance and things based on it */
1815             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1816             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1817             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1818             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1819             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1820             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1821             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1822             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1823             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1824             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1825
1826             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1827             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1828             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1829             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1830             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1831             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1832             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1833             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1834             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1835
1836             rinvsq00         = gmx_mm_inv_pd(rsq00);
1837             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1838             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1839             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1840             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1841             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1842             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1843             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1844             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1845             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1846
1847             fjx0             = _mm_setzero_pd();
1848             fjy0             = _mm_setzero_pd();
1849             fjz0             = _mm_setzero_pd();
1850             fjx1             = _mm_setzero_pd();
1851             fjy1             = _mm_setzero_pd();
1852             fjz1             = _mm_setzero_pd();
1853             fjx2             = _mm_setzero_pd();
1854             fjy2             = _mm_setzero_pd();
1855             fjz2             = _mm_setzero_pd();
1856             fjx3             = _mm_setzero_pd();
1857             fjy3             = _mm_setzero_pd();
1858             fjz3             = _mm_setzero_pd();
1859
1860             /**************************
1861              * CALCULATE INTERACTIONS *
1862              **************************/
1863
1864             if (gmx_mm_any_lt(rsq00,rcutoff2))
1865             {
1866
1867             /* LENNARD-JONES DISPERSION/REPULSION */
1868
1869             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1870             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1871
1872             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1873
1874             fscal            = fvdw;
1875
1876             fscal            = _mm_and_pd(fscal,cutoff_mask);
1877
1878             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1879
1880             /* Calculate temporary vectorial force */
1881             tx               = _mm_mul_pd(fscal,dx00);
1882             ty               = _mm_mul_pd(fscal,dy00);
1883             tz               = _mm_mul_pd(fscal,dz00);
1884
1885             /* Update vectorial force */
1886             fix0             = _mm_add_pd(fix0,tx);
1887             fiy0             = _mm_add_pd(fiy0,ty);
1888             fiz0             = _mm_add_pd(fiz0,tz);
1889
1890             fjx0             = _mm_add_pd(fjx0,tx);
1891             fjy0             = _mm_add_pd(fjy0,ty);
1892             fjz0             = _mm_add_pd(fjz0,tz);
1893
1894             }
1895
1896             /**************************
1897              * CALCULATE INTERACTIONS *
1898              **************************/
1899
1900             if (gmx_mm_any_lt(rsq11,rcutoff2))
1901             {
1902
1903             /* REACTION-FIELD ELECTROSTATICS */
1904             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1905
1906             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1907
1908             fscal            = felec;
1909
1910             fscal            = _mm_and_pd(fscal,cutoff_mask);
1911
1912             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1913
1914             /* Calculate temporary vectorial force */
1915             tx               = _mm_mul_pd(fscal,dx11);
1916             ty               = _mm_mul_pd(fscal,dy11);
1917             tz               = _mm_mul_pd(fscal,dz11);
1918
1919             /* Update vectorial force */
1920             fix1             = _mm_add_pd(fix1,tx);
1921             fiy1             = _mm_add_pd(fiy1,ty);
1922             fiz1             = _mm_add_pd(fiz1,tz);
1923
1924             fjx1             = _mm_add_pd(fjx1,tx);
1925             fjy1             = _mm_add_pd(fjy1,ty);
1926             fjz1             = _mm_add_pd(fjz1,tz);
1927
1928             }
1929
1930             /**************************
1931              * CALCULATE INTERACTIONS *
1932              **************************/
1933
1934             if (gmx_mm_any_lt(rsq12,rcutoff2))
1935             {
1936
1937             /* REACTION-FIELD ELECTROSTATICS */
1938             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1939
1940             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1941
1942             fscal            = felec;
1943
1944             fscal            = _mm_and_pd(fscal,cutoff_mask);
1945
1946             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1947
1948             /* Calculate temporary vectorial force */
1949             tx               = _mm_mul_pd(fscal,dx12);
1950             ty               = _mm_mul_pd(fscal,dy12);
1951             tz               = _mm_mul_pd(fscal,dz12);
1952
1953             /* Update vectorial force */
1954             fix1             = _mm_add_pd(fix1,tx);
1955             fiy1             = _mm_add_pd(fiy1,ty);
1956             fiz1             = _mm_add_pd(fiz1,tz);
1957
1958             fjx2             = _mm_add_pd(fjx2,tx);
1959             fjy2             = _mm_add_pd(fjy2,ty);
1960             fjz2             = _mm_add_pd(fjz2,tz);
1961
1962             }
1963
1964             /**************************
1965              * CALCULATE INTERACTIONS *
1966              **************************/
1967
1968             if (gmx_mm_any_lt(rsq13,rcutoff2))
1969             {
1970
1971             /* REACTION-FIELD ELECTROSTATICS */
1972             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1973
1974             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
1975
1976             fscal            = felec;
1977
1978             fscal            = _mm_and_pd(fscal,cutoff_mask);
1979
1980             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1981
1982             /* Calculate temporary vectorial force */
1983             tx               = _mm_mul_pd(fscal,dx13);
1984             ty               = _mm_mul_pd(fscal,dy13);
1985             tz               = _mm_mul_pd(fscal,dz13);
1986
1987             /* Update vectorial force */
1988             fix1             = _mm_add_pd(fix1,tx);
1989             fiy1             = _mm_add_pd(fiy1,ty);
1990             fiz1             = _mm_add_pd(fiz1,tz);
1991
1992             fjx3             = _mm_add_pd(fjx3,tx);
1993             fjy3             = _mm_add_pd(fjy3,ty);
1994             fjz3             = _mm_add_pd(fjz3,tz);
1995
1996             }
1997
1998             /**************************
1999              * CALCULATE INTERACTIONS *
2000              **************************/
2001
2002             if (gmx_mm_any_lt(rsq21,rcutoff2))
2003             {
2004
2005             /* REACTION-FIELD ELECTROSTATICS */
2006             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2007
2008             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2009
2010             fscal            = felec;
2011
2012             fscal            = _mm_and_pd(fscal,cutoff_mask);
2013
2014             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2015
2016             /* Calculate temporary vectorial force */
2017             tx               = _mm_mul_pd(fscal,dx21);
2018             ty               = _mm_mul_pd(fscal,dy21);
2019             tz               = _mm_mul_pd(fscal,dz21);
2020
2021             /* Update vectorial force */
2022             fix2             = _mm_add_pd(fix2,tx);
2023             fiy2             = _mm_add_pd(fiy2,ty);
2024             fiz2             = _mm_add_pd(fiz2,tz);
2025
2026             fjx1             = _mm_add_pd(fjx1,tx);
2027             fjy1             = _mm_add_pd(fjy1,ty);
2028             fjz1             = _mm_add_pd(fjz1,tz);
2029
2030             }
2031
2032             /**************************
2033              * CALCULATE INTERACTIONS *
2034              **************************/
2035
2036             if (gmx_mm_any_lt(rsq22,rcutoff2))
2037             {
2038
2039             /* REACTION-FIELD ELECTROSTATICS */
2040             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2041
2042             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2043
2044             fscal            = felec;
2045
2046             fscal            = _mm_and_pd(fscal,cutoff_mask);
2047
2048             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2049
2050             /* Calculate temporary vectorial force */
2051             tx               = _mm_mul_pd(fscal,dx22);
2052             ty               = _mm_mul_pd(fscal,dy22);
2053             tz               = _mm_mul_pd(fscal,dz22);
2054
2055             /* Update vectorial force */
2056             fix2             = _mm_add_pd(fix2,tx);
2057             fiy2             = _mm_add_pd(fiy2,ty);
2058             fiz2             = _mm_add_pd(fiz2,tz);
2059
2060             fjx2             = _mm_add_pd(fjx2,tx);
2061             fjy2             = _mm_add_pd(fjy2,ty);
2062             fjz2             = _mm_add_pd(fjz2,tz);
2063
2064             }
2065
2066             /**************************
2067              * CALCULATE INTERACTIONS *
2068              **************************/
2069
2070             if (gmx_mm_any_lt(rsq23,rcutoff2))
2071             {
2072
2073             /* REACTION-FIELD ELECTROSTATICS */
2074             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
2075
2076             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
2077
2078             fscal            = felec;
2079
2080             fscal            = _mm_and_pd(fscal,cutoff_mask);
2081
2082             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2083
2084             /* Calculate temporary vectorial force */
2085             tx               = _mm_mul_pd(fscal,dx23);
2086             ty               = _mm_mul_pd(fscal,dy23);
2087             tz               = _mm_mul_pd(fscal,dz23);
2088
2089             /* Update vectorial force */
2090             fix2             = _mm_add_pd(fix2,tx);
2091             fiy2             = _mm_add_pd(fiy2,ty);
2092             fiz2             = _mm_add_pd(fiz2,tz);
2093
2094             fjx3             = _mm_add_pd(fjx3,tx);
2095             fjy3             = _mm_add_pd(fjy3,ty);
2096             fjz3             = _mm_add_pd(fjz3,tz);
2097
2098             }
2099
2100             /**************************
2101              * CALCULATE INTERACTIONS *
2102              **************************/
2103
2104             if (gmx_mm_any_lt(rsq31,rcutoff2))
2105             {
2106
2107             /* REACTION-FIELD ELECTROSTATICS */
2108             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
2109
2110             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
2111
2112             fscal            = felec;
2113
2114             fscal            = _mm_and_pd(fscal,cutoff_mask);
2115
2116             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2117
2118             /* Calculate temporary vectorial force */
2119             tx               = _mm_mul_pd(fscal,dx31);
2120             ty               = _mm_mul_pd(fscal,dy31);
2121             tz               = _mm_mul_pd(fscal,dz31);
2122
2123             /* Update vectorial force */
2124             fix3             = _mm_add_pd(fix3,tx);
2125             fiy3             = _mm_add_pd(fiy3,ty);
2126             fiz3             = _mm_add_pd(fiz3,tz);
2127
2128             fjx1             = _mm_add_pd(fjx1,tx);
2129             fjy1             = _mm_add_pd(fjy1,ty);
2130             fjz1             = _mm_add_pd(fjz1,tz);
2131
2132             }
2133
2134             /**************************
2135              * CALCULATE INTERACTIONS *
2136              **************************/
2137
2138             if (gmx_mm_any_lt(rsq32,rcutoff2))
2139             {
2140
2141             /* REACTION-FIELD ELECTROSTATICS */
2142             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
2143
2144             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
2145
2146             fscal            = felec;
2147
2148             fscal            = _mm_and_pd(fscal,cutoff_mask);
2149
2150             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2151
2152             /* Calculate temporary vectorial force */
2153             tx               = _mm_mul_pd(fscal,dx32);
2154             ty               = _mm_mul_pd(fscal,dy32);
2155             tz               = _mm_mul_pd(fscal,dz32);
2156
2157             /* Update vectorial force */
2158             fix3             = _mm_add_pd(fix3,tx);
2159             fiy3             = _mm_add_pd(fiy3,ty);
2160             fiz3             = _mm_add_pd(fiz3,tz);
2161
2162             fjx2             = _mm_add_pd(fjx2,tx);
2163             fjy2             = _mm_add_pd(fjy2,ty);
2164             fjz2             = _mm_add_pd(fjz2,tz);
2165
2166             }
2167
2168             /**************************
2169              * CALCULATE INTERACTIONS *
2170              **************************/
2171
2172             if (gmx_mm_any_lt(rsq33,rcutoff2))
2173             {
2174
2175             /* REACTION-FIELD ELECTROSTATICS */
2176             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
2177
2178             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
2179
2180             fscal            = felec;
2181
2182             fscal            = _mm_and_pd(fscal,cutoff_mask);
2183
2184             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2185
2186             /* Calculate temporary vectorial force */
2187             tx               = _mm_mul_pd(fscal,dx33);
2188             ty               = _mm_mul_pd(fscal,dy33);
2189             tz               = _mm_mul_pd(fscal,dz33);
2190
2191             /* Update vectorial force */
2192             fix3             = _mm_add_pd(fix3,tx);
2193             fiy3             = _mm_add_pd(fiy3,ty);
2194             fiz3             = _mm_add_pd(fiz3,tz);
2195
2196             fjx3             = _mm_add_pd(fjx3,tx);
2197             fjy3             = _mm_add_pd(fjy3,ty);
2198             fjz3             = _mm_add_pd(fjz3,tz);
2199
2200             }
2201
2202             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2203
2204             /* Inner loop uses 303 flops */
2205         }
2206
2207         /* End of innermost loop */
2208
2209         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2210                                               f+i_coord_offset,fshift+i_shift_offset);
2211
2212         /* Increment number of inner iterations */
2213         inneriter                  += j_index_end - j_index_start;
2214
2215         /* Outer loop uses 24 flops */
2216     }
2217
2218     /* Increment number of outer iterations */
2219     outeriter        += nri;
2220
2221     /* Update outer/inner flops */
2222
2223     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2224 }