src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRF_VdwLJ_GeomW4W4_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse4_1_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Water4
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B;
  91     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B;
  93     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     int              vdwjidx3A,vdwjidx3B;
  95     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  96     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  97     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 100     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 103     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 104     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 105     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 106     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 113     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 114     __m128d          dummy_mask,cutoff_mask;
 115     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 116     __m128d          one     = _mm_set1_pd(1.0);
 117     __m128d          two     = _mm_set1_pd(2.0);
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = _mm_set1_pd(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     krf              = _mm_set1_pd(fr->ic->k_rf);
 132     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 133     crf              = _mm_set1_pd(fr->ic->c_rf);
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 141     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 142     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     jq1              = _mm_set1_pd(charge[inr+1]);
 146     jq2              = _mm_set1_pd(charge[inr+2]);
 147     jq3              = _mm_set1_pd(charge[inr+3]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 150     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 151     qq11             = _mm_mul_pd(iq1,jq1);
 152     qq12             = _mm_mul_pd(iq1,jq2);
 153     qq13             = _mm_mul_pd(iq1,jq3);
 154     qq21             = _mm_mul_pd(iq2,jq1);
 155     qq22             = _mm_mul_pd(iq2,jq2);
 156     qq23             = _mm_mul_pd(iq2,jq3);
 157     qq31             = _mm_mul_pd(iq3,jq1);
 158     qq32             = _mm_mul_pd(iq3,jq2);
 159     qq33             = _mm_mul_pd(iq3,jq3);
 160
 161     /* Avoid stupid compiler warnings */
 162     jnrA = jnrB = 0;
 163     j_coord_offsetA = 0;
 164     j_coord_offsetB = 0;
 165
 166     outeriter        = 0;
 167     inneriter        = 0;
 168
 169     /* Start outer loop over neighborlists */
 170     for(iidx=0; iidx<nri; iidx++)
 171     {
 172         /* Load shift vector for this list */
 173         i_shift_offset   = DIM*shiftidx[iidx];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 185                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 186
 187         fix0             = _mm_setzero_pd();
 188         fiy0             = _mm_setzero_pd();
 189         fiz0             = _mm_setzero_pd();
 190         fix1             = _mm_setzero_pd();
 191         fiy1             = _mm_setzero_pd();
 192         fiz1             = _mm_setzero_pd();
 193         fix2             = _mm_setzero_pd();
 194         fiy2             = _mm_setzero_pd();
 195         fiz2             = _mm_setzero_pd();
 196         fix3             = _mm_setzero_pd();
 197         fiy3             = _mm_setzero_pd();
 198         fiz3             = _mm_setzero_pd();
 199
 200         /* Reset potential sums */
 201         velecsum         = _mm_setzero_pd();
 202         vvdwsum          = _mm_setzero_pd();
 203
 204         /* Start inner kernel loop */
 205         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 206         {
 207
 208             /* Get j neighbor index, and coordinate index */
 209             jnrA             = jjnr[jidx];
 210             jnrB             = jjnr[jidx+1];
 211             j_coord_offsetA  = DIM*jnrA;
 212             j_coord_offsetB  = DIM*jnrB;
 213
 214             /* load j atom coordinates */
 215             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 216                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 217                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 218
 219             /* Calculate displacement vector */
 220             dx00             = _mm_sub_pd(ix0,jx0);
 221             dy00             = _mm_sub_pd(iy0,jy0);
 222             dz00             = _mm_sub_pd(iz0,jz0);
 223             dx11             = _mm_sub_pd(ix1,jx1);
 224             dy11             = _mm_sub_pd(iy1,jy1);
 225             dz11             = _mm_sub_pd(iz1,jz1);
 226             dx12             = _mm_sub_pd(ix1,jx2);
 227             dy12             = _mm_sub_pd(iy1,jy2);
 228             dz12             = _mm_sub_pd(iz1,jz2);
 229             dx13             = _mm_sub_pd(ix1,jx3);
 230             dy13             = _mm_sub_pd(iy1,jy3);
 231             dz13             = _mm_sub_pd(iz1,jz3);
 232             dx21             = _mm_sub_pd(ix2,jx1);
 233             dy21             = _mm_sub_pd(iy2,jy1);
 234             dz21             = _mm_sub_pd(iz2,jz1);
 235             dx22             = _mm_sub_pd(ix2,jx2);
 236             dy22             = _mm_sub_pd(iy2,jy2);
 237             dz22             = _mm_sub_pd(iz2,jz2);
 238             dx23             = _mm_sub_pd(ix2,jx3);
 239             dy23             = _mm_sub_pd(iy2,jy3);
 240             dz23             = _mm_sub_pd(iz2,jz3);
 241             dx31             = _mm_sub_pd(ix3,jx1);
 242             dy31             = _mm_sub_pd(iy3,jy1);
 243             dz31             = _mm_sub_pd(iz3,jz1);
 244             dx32             = _mm_sub_pd(ix3,jx2);
 245             dy32             = _mm_sub_pd(iy3,jy2);
 246             dz32             = _mm_sub_pd(iz3,jz2);
 247             dx33             = _mm_sub_pd(ix3,jx3);
 248             dy33             = _mm_sub_pd(iy3,jy3);
 249             dz33             = _mm_sub_pd(iz3,jz3);
 250
 251             /* Calculate squared distance and things based on it */
 252             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 253             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 254             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 255             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 256             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 257             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 258             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 259             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 260             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 261             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 262
 263             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 264             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 265             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 266             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 267             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 268             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 269             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 270             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 271             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 272
 273             rinvsq00         = gmx_mm_inv_pd(rsq00);
 274             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 275             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 276             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 277             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 278             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 279             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 280             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 281             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 282             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 283
 284             fjx0             = _mm_setzero_pd();
 285             fjy0             = _mm_setzero_pd();
 286             fjz0             = _mm_setzero_pd();
 287             fjx1             = _mm_setzero_pd();
 288             fjy1             = _mm_setzero_pd();
 289             fjz1             = _mm_setzero_pd();
 290             fjx2             = _mm_setzero_pd();
 291             fjy2             = _mm_setzero_pd();
 292             fjz2             = _mm_setzero_pd();
 293             fjx3             = _mm_setzero_pd();
 294             fjy3             = _mm_setzero_pd();
 295             fjz3             = _mm_setzero_pd();
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             /* LENNARD-JONES DISPERSION/REPULSION */
 302
 303             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 304             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 305             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 306             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 307             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 308
 309             /* Update potential sum for this i atom from the interaction with this j atom. */
 310             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 311
 312             fscal            = fvdw;
 313
 314             /* Calculate temporary vectorial force */
 315             tx               = _mm_mul_pd(fscal,dx00);
 316             ty               = _mm_mul_pd(fscal,dy00);
 317             tz               = _mm_mul_pd(fscal,dz00);
 318
 319             /* Update vectorial force */
 320             fix0             = _mm_add_pd(fix0,tx);
 321             fiy0             = _mm_add_pd(fiy0,ty);
 322             fiz0             = _mm_add_pd(fiz0,tz);
 323
 324             fjx0             = _mm_add_pd(fjx0,tx);
 325             fjy0             = _mm_add_pd(fjy0,ty);
 326             fjz0             = _mm_add_pd(fjz0,tz);
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             /* REACTION-FIELD ELECTROSTATICS */
 333             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 334             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 335
 336             /* Update potential sum for this i atom from the interaction with this j atom. */
 337             velecsum         = _mm_add_pd(velecsum,velec);
 338
 339             fscal            = felec;
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = _mm_mul_pd(fscal,dx11);
 343             ty               = _mm_mul_pd(fscal,dy11);
 344             tz               = _mm_mul_pd(fscal,dz11);
 345
 346             /* Update vectorial force */
 347             fix1             = _mm_add_pd(fix1,tx);
 348             fiy1             = _mm_add_pd(fiy1,ty);
 349             fiz1             = _mm_add_pd(fiz1,tz);
 350
 351             fjx1             = _mm_add_pd(fjx1,tx);
 352             fjy1             = _mm_add_pd(fjy1,ty);
 353             fjz1             = _mm_add_pd(fjz1,tz);
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             /* REACTION-FIELD ELECTROSTATICS */
 360             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 361             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 362
 363             /* Update potential sum for this i atom from the interaction with this j atom. */
 364             velecsum         = _mm_add_pd(velecsum,velec);
 365
 366             fscal            = felec;
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = _mm_mul_pd(fscal,dx12);
 370             ty               = _mm_mul_pd(fscal,dy12);
 371             tz               = _mm_mul_pd(fscal,dz12);
 372
 373             /* Update vectorial force */
 374             fix1             = _mm_add_pd(fix1,tx);
 375             fiy1             = _mm_add_pd(fiy1,ty);
 376             fiz1             = _mm_add_pd(fiz1,tz);
 377
 378             fjx2             = _mm_add_pd(fjx2,tx);
 379             fjy2             = _mm_add_pd(fjy2,ty);
 380             fjz2             = _mm_add_pd(fjz2,tz);
 381
 382             /**************************
 383              * CALCULATE INTERACTIONS *
 384              **************************/
 385
 386             /* REACTION-FIELD ELECTROSTATICS */
 387             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
 388             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velecsum         = _mm_add_pd(velecsum,velec);
 392
 393             fscal            = felec;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = _mm_mul_pd(fscal,dx13);
 397             ty               = _mm_mul_pd(fscal,dy13);
 398             tz               = _mm_mul_pd(fscal,dz13);
 399
 400             /* Update vectorial force */
 401             fix1             = _mm_add_pd(fix1,tx);
 402             fiy1             = _mm_add_pd(fiy1,ty);
 403             fiz1             = _mm_add_pd(fiz1,tz);
 404
 405             fjx3             = _mm_add_pd(fjx3,tx);
 406             fjy3             = _mm_add_pd(fjy3,ty);
 407             fjz3             = _mm_add_pd(fjz3,tz);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             /* REACTION-FIELD ELECTROSTATICS */
 414             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 415             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velecsum         = _mm_add_pd(velecsum,velec);
 419
 420             fscal            = felec;
 421
 422             /* Calculate temporary vectorial force */
 423             tx               = _mm_mul_pd(fscal,dx21);
 424             ty               = _mm_mul_pd(fscal,dy21);
 425             tz               = _mm_mul_pd(fscal,dz21);
 426
 427             /* Update vectorial force */
 428             fix2             = _mm_add_pd(fix2,tx);
 429             fiy2             = _mm_add_pd(fiy2,ty);
 430             fiz2             = _mm_add_pd(fiz2,tz);
 431
 432             fjx1             = _mm_add_pd(fjx1,tx);
 433             fjy1             = _mm_add_pd(fjy1,ty);
 434             fjz1             = _mm_add_pd(fjz1,tz);
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             /* REACTION-FIELD ELECTROSTATICS */
 441             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 442             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 443
 444             /* Update potential sum for this i atom from the interaction with this j atom. */
 445             velecsum         = _mm_add_pd(velecsum,velec);
 446
 447             fscal            = felec;
 448
 449             /* Calculate temporary vectorial force */
 450             tx               = _mm_mul_pd(fscal,dx22);
 451             ty               = _mm_mul_pd(fscal,dy22);
 452             tz               = _mm_mul_pd(fscal,dz22);
 453
 454             /* Update vectorial force */
 455             fix2             = _mm_add_pd(fix2,tx);
 456             fiy2             = _mm_add_pd(fiy2,ty);
 457             fiz2             = _mm_add_pd(fiz2,tz);
 458
 459             fjx2             = _mm_add_pd(fjx2,tx);
 460             fjy2             = _mm_add_pd(fjy2,ty);
 461             fjz2             = _mm_add_pd(fjz2,tz);
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             /* REACTION-FIELD ELECTROSTATICS */
 468             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
 469             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
 470
 471             /* Update potential sum for this i atom from the interaction with this j atom. */
 472             velecsum         = _mm_add_pd(velecsum,velec);
 473
 474             fscal            = felec;
 475
 476             /* Calculate temporary vectorial force */
 477             tx               = _mm_mul_pd(fscal,dx23);
 478             ty               = _mm_mul_pd(fscal,dy23);
 479             tz               = _mm_mul_pd(fscal,dz23);
 480
 481             /* Update vectorial force */
 482             fix2             = _mm_add_pd(fix2,tx);
 483             fiy2             = _mm_add_pd(fiy2,ty);
 484             fiz2             = _mm_add_pd(fiz2,tz);
 485
 486             fjx3             = _mm_add_pd(fjx3,tx);
 487             fjy3             = _mm_add_pd(fjy3,ty);
 488             fjz3             = _mm_add_pd(fjz3,tz);
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             /* REACTION-FIELD ELECTROSTATICS */
 495             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
 496             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
 497
 498             /* Update potential sum for this i atom from the interaction with this j atom. */
 499             velecsum         = _mm_add_pd(velecsum,velec);
 500
 501             fscal            = felec;
 502
 503             /* Calculate temporary vectorial force */
 504             tx               = _mm_mul_pd(fscal,dx31);
 505             ty               = _mm_mul_pd(fscal,dy31);
 506             tz               = _mm_mul_pd(fscal,dz31);
 507
 508             /* Update vectorial force */
 509             fix3             = _mm_add_pd(fix3,tx);
 510             fiy3             = _mm_add_pd(fiy3,ty);
 511             fiz3             = _mm_add_pd(fiz3,tz);
 512
 513             fjx1             = _mm_add_pd(fjx1,tx);
 514             fjy1             = _mm_add_pd(fjy1,ty);
 515             fjz1             = _mm_add_pd(fjz1,tz);
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             /* REACTION-FIELD ELECTROSTATICS */
 522             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
 523             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
 524
 525             /* Update potential sum for this i atom from the interaction with this j atom. */
 526             velecsum         = _mm_add_pd(velecsum,velec);
 527
 528             fscal            = felec;
 529
 530             /* Calculate temporary vectorial force */
 531             tx               = _mm_mul_pd(fscal,dx32);
 532             ty               = _mm_mul_pd(fscal,dy32);
 533             tz               = _mm_mul_pd(fscal,dz32);
 534
 535             /* Update vectorial force */
 536             fix3             = _mm_add_pd(fix3,tx);
 537             fiy3             = _mm_add_pd(fiy3,ty);
 538             fiz3             = _mm_add_pd(fiz3,tz);
 539
 540             fjx2             = _mm_add_pd(fjx2,tx);
 541             fjy2             = _mm_add_pd(fjy2,ty);
 542             fjz2             = _mm_add_pd(fjz2,tz);
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             /* REACTION-FIELD ELECTROSTATICS */
 549             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
 550             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
 551
 552             /* Update potential sum for this i atom from the interaction with this j atom. */
 553             velecsum         = _mm_add_pd(velecsum,velec);
 554
 555             fscal            = felec;
 556
 557             /* Calculate temporary vectorial force */
 558             tx               = _mm_mul_pd(fscal,dx33);
 559             ty               = _mm_mul_pd(fscal,dy33);
 560             tz               = _mm_mul_pd(fscal,dz33);
 561
 562             /* Update vectorial force */
 563             fix3             = _mm_add_pd(fix3,tx);
 564             fiy3             = _mm_add_pd(fiy3,ty);
 565             fiz3             = _mm_add_pd(fiz3,tz);
 566
 567             fjx3             = _mm_add_pd(fjx3,tx);
 568             fjy3             = _mm_add_pd(fjy3,ty);
 569             fjz3             = _mm_add_pd(fjz3,tz);
 570
 571             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);
 572
 573             /* Inner loop uses 323 flops */
 574         }
 575
 576         if(jidx<j_index_end)
 577         {
 578
 579             jnrA             = jjnr[jidx];
 580             j_coord_offsetA  = DIM*jnrA;
 581
 582             /* load j atom coordinates */
 583             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 584                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 585                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 586
 587             /* Calculate displacement vector */
 588             dx00             = _mm_sub_pd(ix0,jx0);
 589             dy00             = _mm_sub_pd(iy0,jy0);
 590             dz00             = _mm_sub_pd(iz0,jz0);
 591             dx11             = _mm_sub_pd(ix1,jx1);
 592             dy11             = _mm_sub_pd(iy1,jy1);
 593             dz11             = _mm_sub_pd(iz1,jz1);
 594             dx12             = _mm_sub_pd(ix1,jx2);
 595             dy12             = _mm_sub_pd(iy1,jy2);
 596             dz12             = _mm_sub_pd(iz1,jz2);
 597             dx13             = _mm_sub_pd(ix1,jx3);
 598             dy13             = _mm_sub_pd(iy1,jy3);
 599             dz13             = _mm_sub_pd(iz1,jz3);
 600             dx21             = _mm_sub_pd(ix2,jx1);
 601             dy21             = _mm_sub_pd(iy2,jy1);
 602             dz21             = _mm_sub_pd(iz2,jz1);
 603             dx22             = _mm_sub_pd(ix2,jx2);
 604             dy22             = _mm_sub_pd(iy2,jy2);
 605             dz22             = _mm_sub_pd(iz2,jz2);
 606             dx23             = _mm_sub_pd(ix2,jx3);
 607             dy23             = _mm_sub_pd(iy2,jy3);
 608             dz23             = _mm_sub_pd(iz2,jz3);
 609             dx31             = _mm_sub_pd(ix3,jx1);
 610             dy31             = _mm_sub_pd(iy3,jy1);
 611             dz31             = _mm_sub_pd(iz3,jz1);
 612             dx32             = _mm_sub_pd(ix3,jx2);
 613             dy32             = _mm_sub_pd(iy3,jy2);
 614             dz32             = _mm_sub_pd(iz3,jz2);
 615             dx33             = _mm_sub_pd(ix3,jx3);
 616             dy33             = _mm_sub_pd(iy3,jy3);
 617             dz33             = _mm_sub_pd(iz3,jz3);
 618
 619             /* Calculate squared distance and things based on it */
 620             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 621             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 622             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 623             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 624             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 625             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 626             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 627             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 628             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 629             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 630
 631             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 632             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 633             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 634             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 635             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 636             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 637             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 638             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 639             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 640
 641             rinvsq00         = gmx_mm_inv_pd(rsq00);
 642             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 643             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 644             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 645             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 646             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 647             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 648             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 649             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 650             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 651
 652             fjx0             = _mm_setzero_pd();
 653             fjy0             = _mm_setzero_pd();
 654             fjz0             = _mm_setzero_pd();
 655             fjx1             = _mm_setzero_pd();
 656             fjy1             = _mm_setzero_pd();
 657             fjz1             = _mm_setzero_pd();
 658             fjx2             = _mm_setzero_pd();
 659             fjy2             = _mm_setzero_pd();
 660             fjz2             = _mm_setzero_pd();
 661             fjx3             = _mm_setzero_pd();
 662             fjy3             = _mm_setzero_pd();
 663             fjz3             = _mm_setzero_pd();
 664
 665             /**************************
 666              * CALCULATE INTERACTIONS *
 667              **************************/
 668
 669             /* LENNARD-JONES DISPERSION/REPULSION */
 670
 671             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 672             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 673             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 674             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 675             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 676
 677             /* Update potential sum for this i atom from the interaction with this j atom. */
 678             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 679             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 680
 681             fscal            = fvdw;
 682
 683             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 684
 685             /* Calculate temporary vectorial force */
 686             tx               = _mm_mul_pd(fscal,dx00);
 687             ty               = _mm_mul_pd(fscal,dy00);
 688             tz               = _mm_mul_pd(fscal,dz00);
 689
 690             /* Update vectorial force */
 691             fix0             = _mm_add_pd(fix0,tx);
 692             fiy0             = _mm_add_pd(fiy0,ty);
 693             fiz0             = _mm_add_pd(fiz0,tz);
 694
 695             fjx0             = _mm_add_pd(fjx0,tx);
 696             fjy0             = _mm_add_pd(fjy0,ty);
 697             fjz0             = _mm_add_pd(fjz0,tz);
 698
 699             /**************************
 700              * CALCULATE INTERACTIONS *
 701              **************************/
 702
 703             /* REACTION-FIELD ELECTROSTATICS */
 704             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 705             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 706
 707             /* Update potential sum for this i atom from the interaction with this j atom. */
 708             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 709             velecsum         = _mm_add_pd(velecsum,velec);
 710
 711             fscal            = felec;
 712
 713             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 714
 715             /* Calculate temporary vectorial force */
 716             tx               = _mm_mul_pd(fscal,dx11);
 717             ty               = _mm_mul_pd(fscal,dy11);
 718             tz               = _mm_mul_pd(fscal,dz11);
 719
 720             /* Update vectorial force */
 721             fix1             = _mm_add_pd(fix1,tx);
 722             fiy1             = _mm_add_pd(fiy1,ty);
 723             fiz1             = _mm_add_pd(fiz1,tz);
 724
 725             fjx1             = _mm_add_pd(fjx1,tx);
 726             fjy1             = _mm_add_pd(fjy1,ty);
 727             fjz1             = _mm_add_pd(fjz1,tz);
 728
 729             /**************************
 730              * CALCULATE INTERACTIONS *
 731              **************************/
 732
 733             /* REACTION-FIELD ELECTROSTATICS */
 734             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 735             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 736
 737             /* Update potential sum for this i atom from the interaction with this j atom. */
 738             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 739             velecsum         = _mm_add_pd(velecsum,velec);
 740
 741             fscal            = felec;
 742
 743             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 744
 745             /* Calculate temporary vectorial force */
 746             tx               = _mm_mul_pd(fscal,dx12);
 747             ty               = _mm_mul_pd(fscal,dy12);
 748             tz               = _mm_mul_pd(fscal,dz12);
 749
 750             /* Update vectorial force */
 751             fix1             = _mm_add_pd(fix1,tx);
 752             fiy1             = _mm_add_pd(fiy1,ty);
 753             fiz1             = _mm_add_pd(fiz1,tz);
 754
 755             fjx2             = _mm_add_pd(fjx2,tx);
 756             fjy2             = _mm_add_pd(fjy2,ty);
 757             fjz2             = _mm_add_pd(fjz2,tz);
 758
 759             /**************************
 760              * CALCULATE INTERACTIONS *
 761              **************************/
 762
 763             /* REACTION-FIELD ELECTROSTATICS */
 764             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
 765             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
 766
 767             /* Update potential sum for this i atom from the interaction with this j atom. */
 768             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 769             velecsum         = _mm_add_pd(velecsum,velec);
 770
 771             fscal            = felec;
 772
 773             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 774
 775             /* Calculate temporary vectorial force */
 776             tx               = _mm_mul_pd(fscal,dx13);
 777             ty               = _mm_mul_pd(fscal,dy13);
 778             tz               = _mm_mul_pd(fscal,dz13);
 779
 780             /* Update vectorial force */
 781             fix1             = _mm_add_pd(fix1,tx);
 782             fiy1             = _mm_add_pd(fiy1,ty);
 783             fiz1             = _mm_add_pd(fiz1,tz);
 784
 785             fjx3             = _mm_add_pd(fjx3,tx);
 786             fjy3             = _mm_add_pd(fjy3,ty);
 787             fjz3             = _mm_add_pd(fjz3,tz);
 788
 789             /**************************
 790              * CALCULATE INTERACTIONS *
 791              **************************/
 792
 793             /* REACTION-FIELD ELECTROSTATICS */
 794             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 795             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 796
 797             /* Update potential sum for this i atom from the interaction with this j atom. */
 798             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 799             velecsum         = _mm_add_pd(velecsum,velec);
 800
 801             fscal            = felec;
 802
 803             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 804
 805             /* Calculate temporary vectorial force */
 806             tx               = _mm_mul_pd(fscal,dx21);
 807             ty               = _mm_mul_pd(fscal,dy21);
 808             tz               = _mm_mul_pd(fscal,dz21);
 809
 810             /* Update vectorial force */
 811             fix2             = _mm_add_pd(fix2,tx);
 812             fiy2             = _mm_add_pd(fiy2,ty);
 813             fiz2             = _mm_add_pd(fiz2,tz);
 814
 815             fjx1             = _mm_add_pd(fjx1,tx);
 816             fjy1             = _mm_add_pd(fjy1,ty);
 817             fjz1             = _mm_add_pd(fjz1,tz);
 818
 819             /**************************
 820              * CALCULATE INTERACTIONS *
 821              **************************/
 822
 823             /* REACTION-FIELD ELECTROSTATICS */
 824             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 825             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 826
 827             /* Update potential sum for this i atom from the interaction with this j atom. */
 828             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 829             velecsum         = _mm_add_pd(velecsum,velec);
 830
 831             fscal            = felec;
 832
 833             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 834
 835             /* Calculate temporary vectorial force */
 836             tx               = _mm_mul_pd(fscal,dx22);
 837             ty               = _mm_mul_pd(fscal,dy22);
 838             tz               = _mm_mul_pd(fscal,dz22);
 839
 840             /* Update vectorial force */
 841             fix2             = _mm_add_pd(fix2,tx);
 842             fiy2             = _mm_add_pd(fiy2,ty);
 843             fiz2             = _mm_add_pd(fiz2,tz);
 844
 845             fjx2             = _mm_add_pd(fjx2,tx);
 846             fjy2             = _mm_add_pd(fjy2,ty);
 847             fjz2             = _mm_add_pd(fjz2,tz);
 848
 849             /**************************
 850              * CALCULATE INTERACTIONS *
 851              **************************/
 852
 853             /* REACTION-FIELD ELECTROSTATICS */
 854             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
 855             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
 856
 857             /* Update potential sum for this i atom from the interaction with this j atom. */
 858             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 859             velecsum         = _mm_add_pd(velecsum,velec);
 860
 861             fscal            = felec;
 862
 863             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 864
 865             /* Calculate temporary vectorial force */
 866             tx               = _mm_mul_pd(fscal,dx23);
 867             ty               = _mm_mul_pd(fscal,dy23);
 868             tz               = _mm_mul_pd(fscal,dz23);
 869
 870             /* Update vectorial force */
 871             fix2             = _mm_add_pd(fix2,tx);
 872             fiy2             = _mm_add_pd(fiy2,ty);
 873             fiz2             = _mm_add_pd(fiz2,tz);
 874
 875             fjx3             = _mm_add_pd(fjx3,tx);
 876             fjy3             = _mm_add_pd(fjy3,ty);
 877             fjz3             = _mm_add_pd(fjz3,tz);
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             /* REACTION-FIELD ELECTROSTATICS */
 884             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
 885             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
 886
 887             /* Update potential sum for this i atom from the interaction with this j atom. */
 888             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 889             velecsum         = _mm_add_pd(velecsum,velec);
 890
 891             fscal            = felec;
 892
 893             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 894
 895             /* Calculate temporary vectorial force */
 896             tx               = _mm_mul_pd(fscal,dx31);
 897             ty               = _mm_mul_pd(fscal,dy31);
 898             tz               = _mm_mul_pd(fscal,dz31);
 899
 900             /* Update vectorial force */
 901             fix3             = _mm_add_pd(fix3,tx);
 902             fiy3             = _mm_add_pd(fiy3,ty);
 903             fiz3             = _mm_add_pd(fiz3,tz);
 904
 905             fjx1             = _mm_add_pd(fjx1,tx);
 906             fjy1             = _mm_add_pd(fjy1,ty);
 907             fjz1             = _mm_add_pd(fjz1,tz);
 908
 909             /**************************
 910              * CALCULATE INTERACTIONS *
 911              **************************/
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
 915             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
 916
 917             /* Update potential sum for this i atom from the interaction with this j atom. */
 918             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 919             velecsum         = _mm_add_pd(velecsum,velec);
 920
 921             fscal            = felec;
 922
 923             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 924
 925             /* Calculate temporary vectorial force */
 926             tx               = _mm_mul_pd(fscal,dx32);
 927             ty               = _mm_mul_pd(fscal,dy32);
 928             tz               = _mm_mul_pd(fscal,dz32);
 929
 930             /* Update vectorial force */
 931             fix3             = _mm_add_pd(fix3,tx);
 932             fiy3             = _mm_add_pd(fiy3,ty);
 933             fiz3             = _mm_add_pd(fiz3,tz);
 934
 935             fjx2             = _mm_add_pd(fjx2,tx);
 936             fjy2             = _mm_add_pd(fjy2,ty);
 937             fjz2             = _mm_add_pd(fjz2,tz);
 938
 939             /**************************
 940              * CALCULATE INTERACTIONS *
 941              **************************/
 942
 943             /* REACTION-FIELD ELECTROSTATICS */
 944             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
 945             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
 946
 947             /* Update potential sum for this i atom from the interaction with this j atom. */
 948             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 949             velecsum         = _mm_add_pd(velecsum,velec);
 950
 951             fscal            = felec;
 952
 953             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 954
 955             /* Calculate temporary vectorial force */
 956             tx               = _mm_mul_pd(fscal,dx33);
 957             ty               = _mm_mul_pd(fscal,dy33);
 958             tz               = _mm_mul_pd(fscal,dz33);
 959
 960             /* Update vectorial force */
 961             fix3             = _mm_add_pd(fix3,tx);
 962             fiy3             = _mm_add_pd(fiy3,ty);
 963             fiz3             = _mm_add_pd(fiz3,tz);
 964
 965             fjx3             = _mm_add_pd(fjx3,tx);
 966             fjy3             = _mm_add_pd(fjy3,ty);
 967             fjz3             = _mm_add_pd(fjz3,tz);
 968
 969             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 970
 971             /* Inner loop uses 323 flops */
 972         }
 973
 974         /* End of innermost loop */
 975
 976         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 977                                               f+i_coord_offset,fshift+i_shift_offset);
 978
 979         ggid                        = gid[iidx];
 980         /* Update potential energies */
 981         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 982         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 983
 984         /* Increment number of inner iterations */
 985         inneriter                  += j_index_end - j_index_start;
 986
 987         /* Outer loop uses 26 flops */
 988     }
 989
 990     /* Increment number of outer iterations */
 991     outeriter        += nri;
 992
 993     /* Update outer/inner flops */
 994
 995     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
 996 }
 997 /*
 998  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse4_1_double
 999  * Electrostatics interaction: ReactionField
1000  * VdW interaction:            LennardJones
1001  * Geometry:                   Water4-Water4
1002  * Calculate force/pot:        Force
1003  */
1004 void
1005 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse4_1_double
1006                     (t_nblist                    * gmx_restrict       nlist,
1007                      rvec                        * gmx_restrict          xx,
1008                      rvec                        * gmx_restrict          ff,
1009                      t_forcerec                  * gmx_restrict          fr,
1010                      t_mdatoms                   * gmx_restrict     mdatoms,
1011                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1012                      t_nrnb                      * gmx_restrict        nrnb)
1013 {
1014     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1015      * just 0 for non-waters.
1016      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1017      * jnr indices corresponding to data put in the four positions in the SIMD register.
1018      */
1019     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1020     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1021     int              jnrA,jnrB;
1022     int              j_coord_offsetA,j_coord_offsetB;
1023     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1024     real             rcutoff_scalar;
1025     real             *shiftvec,*fshift,*x,*f;
1026     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1027     int              vdwioffset0;
1028     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1029     int              vdwioffset1;
1030     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1031     int              vdwioffset2;
1032     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1033     int              vdwioffset3;
1034     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1035     int              vdwjidx0A,vdwjidx0B;
1036     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1037     int              vdwjidx1A,vdwjidx1B;
1038     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1039     int              vdwjidx2A,vdwjidx2B;
1040     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1041     int              vdwjidx3A,vdwjidx3B;
1042     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1043     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1044     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1045     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1046     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1047     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1048     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1049     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1050     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1051     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1052     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1053     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1054     real             *charge;
1055     int              nvdwtype;
1056     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1057     int              *vdwtype;
1058     real             *vdwparam;
1059     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1060     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1061     __m128d          dummy_mask,cutoff_mask;
1062     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1063     __m128d          one     = _mm_set1_pd(1.0);
1064     __m128d          two     = _mm_set1_pd(2.0);
1065     x                = xx[0];
1066     f                = ff[0];
1067
1068     nri              = nlist->nri;
1069     iinr             = nlist->iinr;
1070     jindex           = nlist->jindex;
1071     jjnr             = nlist->jjnr;
1072     shiftidx         = nlist->shift;
1073     gid              = nlist->gid;
1074     shiftvec         = fr->shift_vec[0];
1075     fshift           = fr->fshift[0];
1076     facel            = _mm_set1_pd(fr->epsfac);
1077     charge           = mdatoms->chargeA;
1078     krf              = _mm_set1_pd(fr->ic->k_rf);
1079     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1080     crf              = _mm_set1_pd(fr->ic->c_rf);
1081     nvdwtype         = fr->ntype;
1082     vdwparam         = fr->nbfp;
1083     vdwtype          = mdatoms->typeA;
1084
1085     /* Setup water-specific parameters */
1086     inr              = nlist->iinr[0];
1087     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1088     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1089     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1090     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1091
1092     jq1              = _mm_set1_pd(charge[inr+1]);
1093     jq2              = _mm_set1_pd(charge[inr+2]);
1094     jq3              = _mm_set1_pd(charge[inr+3]);
1095     vdwjidx0A        = 2*vdwtype[inr+0];
1096     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1097     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1098     qq11             = _mm_mul_pd(iq1,jq1);
1099     qq12             = _mm_mul_pd(iq1,jq2);
1100     qq13             = _mm_mul_pd(iq1,jq3);
1101     qq21             = _mm_mul_pd(iq2,jq1);
1102     qq22             = _mm_mul_pd(iq2,jq2);
1103     qq23             = _mm_mul_pd(iq2,jq3);
1104     qq31             = _mm_mul_pd(iq3,jq1);
1105     qq32             = _mm_mul_pd(iq3,jq2);
1106     qq33             = _mm_mul_pd(iq3,jq3);
1107
1108     /* Avoid stupid compiler warnings */
1109     jnrA = jnrB = 0;
1110     j_coord_offsetA = 0;
1111     j_coord_offsetB = 0;
1112
1113     outeriter        = 0;
1114     inneriter        = 0;
1115
1116     /* Start outer loop over neighborlists */
1117     for(iidx=0; iidx<nri; iidx++)
1118     {
1119         /* Load shift vector for this list */
1120         i_shift_offset   = DIM*shiftidx[iidx];
1121
1122         /* Load limits for loop over neighbors */
1123         j_index_start    = jindex[iidx];
1124         j_index_end      = jindex[iidx+1];
1125
1126         /* Get outer coordinate index */
1127         inr              = iinr[iidx];
1128         i_coord_offset   = DIM*inr;
1129
1130         /* Load i particle coords and add shift vector */
1131         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1132                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1133
1134         fix0             = _mm_setzero_pd();
1135         fiy0             = _mm_setzero_pd();
1136         fiz0             = _mm_setzero_pd();
1137         fix1             = _mm_setzero_pd();
1138         fiy1             = _mm_setzero_pd();
1139         fiz1             = _mm_setzero_pd();
1140         fix2             = _mm_setzero_pd();
1141         fiy2             = _mm_setzero_pd();
1142         fiz2             = _mm_setzero_pd();
1143         fix3             = _mm_setzero_pd();
1144         fiy3             = _mm_setzero_pd();
1145         fiz3             = _mm_setzero_pd();
1146
1147         /* Start inner kernel loop */
1148         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1149         {
1150
1151             /* Get j neighbor index, and coordinate index */
1152             jnrA             = jjnr[jidx];
1153             jnrB             = jjnr[jidx+1];
1154             j_coord_offsetA  = DIM*jnrA;
1155             j_coord_offsetB  = DIM*jnrB;
1156
1157             /* load j atom coordinates */
1158             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1159                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1160                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1161
1162             /* Calculate displacement vector */
1163             dx00             = _mm_sub_pd(ix0,jx0);
1164             dy00             = _mm_sub_pd(iy0,jy0);
1165             dz00             = _mm_sub_pd(iz0,jz0);
1166             dx11             = _mm_sub_pd(ix1,jx1);
1167             dy11             = _mm_sub_pd(iy1,jy1);
1168             dz11             = _mm_sub_pd(iz1,jz1);
1169             dx12             = _mm_sub_pd(ix1,jx2);
1170             dy12             = _mm_sub_pd(iy1,jy2);
1171             dz12             = _mm_sub_pd(iz1,jz2);
1172             dx13             = _mm_sub_pd(ix1,jx3);
1173             dy13             = _mm_sub_pd(iy1,jy3);
1174             dz13             = _mm_sub_pd(iz1,jz3);
1175             dx21             = _mm_sub_pd(ix2,jx1);
1176             dy21             = _mm_sub_pd(iy2,jy1);
1177             dz21             = _mm_sub_pd(iz2,jz1);
1178             dx22             = _mm_sub_pd(ix2,jx2);
1179             dy22             = _mm_sub_pd(iy2,jy2);
1180             dz22             = _mm_sub_pd(iz2,jz2);
1181             dx23             = _mm_sub_pd(ix2,jx3);
1182             dy23             = _mm_sub_pd(iy2,jy3);
1183             dz23             = _mm_sub_pd(iz2,jz3);
1184             dx31             = _mm_sub_pd(ix3,jx1);
1185             dy31             = _mm_sub_pd(iy3,jy1);
1186             dz31             = _mm_sub_pd(iz3,jz1);
1187             dx32             = _mm_sub_pd(ix3,jx2);
1188             dy32             = _mm_sub_pd(iy3,jy2);
1189             dz32             = _mm_sub_pd(iz3,jz2);
1190             dx33             = _mm_sub_pd(ix3,jx3);
1191             dy33             = _mm_sub_pd(iy3,jy3);
1192             dz33             = _mm_sub_pd(iz3,jz3);
1193
1194             /* Calculate squared distance and things based on it */
1195             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1196             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1197             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1198             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1199             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1200             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1201             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1202             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1203             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1204             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1205
1206             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1207             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1208             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1209             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1210             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1211             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1212             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1213             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1214             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1215
1216             rinvsq00         = gmx_mm_inv_pd(rsq00);
1217             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1218             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1219             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1220             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1221             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1222             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1223             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1224             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1225             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1226
1227             fjx0             = _mm_setzero_pd();
1228             fjy0             = _mm_setzero_pd();
1229             fjz0             = _mm_setzero_pd();
1230             fjx1             = _mm_setzero_pd();
1231             fjy1             = _mm_setzero_pd();
1232             fjz1             = _mm_setzero_pd();
1233             fjx2             = _mm_setzero_pd();
1234             fjy2             = _mm_setzero_pd();
1235             fjz2             = _mm_setzero_pd();
1236             fjx3             = _mm_setzero_pd();
1237             fjy3             = _mm_setzero_pd();
1238             fjz3             = _mm_setzero_pd();
1239
1240             /**************************
1241              * CALCULATE INTERACTIONS *
1242              **************************/
1243
1244             /* LENNARD-JONES DISPERSION/REPULSION */
1245
1246             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1247             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1248
1249             fscal            = fvdw;
1250
1251             /* Calculate temporary vectorial force */
1252             tx               = _mm_mul_pd(fscal,dx00);
1253             ty               = _mm_mul_pd(fscal,dy00);
1254             tz               = _mm_mul_pd(fscal,dz00);
1255
1256             /* Update vectorial force */
1257             fix0             = _mm_add_pd(fix0,tx);
1258             fiy0             = _mm_add_pd(fiy0,ty);
1259             fiz0             = _mm_add_pd(fiz0,tz);
1260
1261             fjx0             = _mm_add_pd(fjx0,tx);
1262             fjy0             = _mm_add_pd(fjy0,ty);
1263             fjz0             = _mm_add_pd(fjz0,tz);
1264
1265             /**************************
1266              * CALCULATE INTERACTIONS *
1267              **************************/
1268
1269             /* REACTION-FIELD ELECTROSTATICS */
1270             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1271
1272             fscal            = felec;
1273
1274             /* Calculate temporary vectorial force */
1275             tx               = _mm_mul_pd(fscal,dx11);
1276             ty               = _mm_mul_pd(fscal,dy11);
1277             tz               = _mm_mul_pd(fscal,dz11);
1278
1279             /* Update vectorial force */
1280             fix1             = _mm_add_pd(fix1,tx);
1281             fiy1             = _mm_add_pd(fiy1,ty);
1282             fiz1             = _mm_add_pd(fiz1,tz);
1283
1284             fjx1             = _mm_add_pd(fjx1,tx);
1285             fjy1             = _mm_add_pd(fjy1,ty);
1286             fjz1             = _mm_add_pd(fjz1,tz);
1287
1288             /**************************
1289              * CALCULATE INTERACTIONS *
1290              **************************/
1291
1292             /* REACTION-FIELD ELECTROSTATICS */
1293             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1294
1295             fscal            = felec;
1296
1297             /* Calculate temporary vectorial force */
1298             tx               = _mm_mul_pd(fscal,dx12);
1299             ty               = _mm_mul_pd(fscal,dy12);
1300             tz               = _mm_mul_pd(fscal,dz12);
1301
1302             /* Update vectorial force */
1303             fix1             = _mm_add_pd(fix1,tx);
1304             fiy1             = _mm_add_pd(fiy1,ty);
1305             fiz1             = _mm_add_pd(fiz1,tz);
1306
1307             fjx2             = _mm_add_pd(fjx2,tx);
1308             fjy2             = _mm_add_pd(fjy2,ty);
1309             fjz2             = _mm_add_pd(fjz2,tz);
1310
1311             /**************************
1312              * CALCULATE INTERACTIONS *
1313              **************************/
1314
1315             /* REACTION-FIELD ELECTROSTATICS */
1316             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1317
1318             fscal            = felec;
1319
1320             /* Calculate temporary vectorial force */
1321             tx               = _mm_mul_pd(fscal,dx13);
1322             ty               = _mm_mul_pd(fscal,dy13);
1323             tz               = _mm_mul_pd(fscal,dz13);
1324
1325             /* Update vectorial force */
1326             fix1             = _mm_add_pd(fix1,tx);
1327             fiy1             = _mm_add_pd(fiy1,ty);
1328             fiz1             = _mm_add_pd(fiz1,tz);
1329
1330             fjx3             = _mm_add_pd(fjx3,tx);
1331             fjy3             = _mm_add_pd(fjy3,ty);
1332             fjz3             = _mm_add_pd(fjz3,tz);
1333
1334             /**************************
1335              * CALCULATE INTERACTIONS *
1336              **************************/
1337
1338             /* REACTION-FIELD ELECTROSTATICS */
1339             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1340
1341             fscal            = felec;
1342
1343             /* Calculate temporary vectorial force */
1344             tx               = _mm_mul_pd(fscal,dx21);
1345             ty               = _mm_mul_pd(fscal,dy21);
1346             tz               = _mm_mul_pd(fscal,dz21);
1347
1348             /* Update vectorial force */
1349             fix2             = _mm_add_pd(fix2,tx);
1350             fiy2             = _mm_add_pd(fiy2,ty);
1351             fiz2             = _mm_add_pd(fiz2,tz);
1352
1353             fjx1             = _mm_add_pd(fjx1,tx);
1354             fjy1             = _mm_add_pd(fjy1,ty);
1355             fjz1             = _mm_add_pd(fjz1,tz);
1356
1357             /**************************
1358              * CALCULATE INTERACTIONS *
1359              **************************/
1360
1361             /* REACTION-FIELD ELECTROSTATICS */
1362             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1363
1364             fscal            = felec;
1365
1366             /* Calculate temporary vectorial force */
1367             tx               = _mm_mul_pd(fscal,dx22);
1368             ty               = _mm_mul_pd(fscal,dy22);
1369             tz               = _mm_mul_pd(fscal,dz22);
1370
1371             /* Update vectorial force */
1372             fix2             = _mm_add_pd(fix2,tx);
1373             fiy2             = _mm_add_pd(fiy2,ty);
1374             fiz2             = _mm_add_pd(fiz2,tz);
1375
1376             fjx2             = _mm_add_pd(fjx2,tx);
1377             fjy2             = _mm_add_pd(fjy2,ty);
1378             fjz2             = _mm_add_pd(fjz2,tz);
1379
1380             /**************************
1381              * CALCULATE INTERACTIONS *
1382              **************************/
1383
1384             /* REACTION-FIELD ELECTROSTATICS */
1385             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1386
1387             fscal            = felec;
1388
1389             /* Calculate temporary vectorial force */
1390             tx               = _mm_mul_pd(fscal,dx23);
1391             ty               = _mm_mul_pd(fscal,dy23);
1392             tz               = _mm_mul_pd(fscal,dz23);
1393
1394             /* Update vectorial force */
1395             fix2             = _mm_add_pd(fix2,tx);
1396             fiy2             = _mm_add_pd(fiy2,ty);
1397             fiz2             = _mm_add_pd(fiz2,tz);
1398
1399             fjx3             = _mm_add_pd(fjx3,tx);
1400             fjy3             = _mm_add_pd(fjy3,ty);
1401             fjz3             = _mm_add_pd(fjz3,tz);
1402
1403             /**************************
1404              * CALCULATE INTERACTIONS *
1405              **************************/
1406
1407             /* REACTION-FIELD ELECTROSTATICS */
1408             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1409
1410             fscal            = felec;
1411
1412             /* Calculate temporary vectorial force */
1413             tx               = _mm_mul_pd(fscal,dx31);
1414             ty               = _mm_mul_pd(fscal,dy31);
1415             tz               = _mm_mul_pd(fscal,dz31);
1416
1417             /* Update vectorial force */
1418             fix3             = _mm_add_pd(fix3,tx);
1419             fiy3             = _mm_add_pd(fiy3,ty);
1420             fiz3             = _mm_add_pd(fiz3,tz);
1421
1422             fjx1             = _mm_add_pd(fjx1,tx);
1423             fjy1             = _mm_add_pd(fjy1,ty);
1424             fjz1             = _mm_add_pd(fjz1,tz);
1425
1426             /**************************
1427              * CALCULATE INTERACTIONS *
1428              **************************/
1429
1430             /* REACTION-FIELD ELECTROSTATICS */
1431             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1432
1433             fscal            = felec;
1434
1435             /* Calculate temporary vectorial force */
1436             tx               = _mm_mul_pd(fscal,dx32);
1437             ty               = _mm_mul_pd(fscal,dy32);
1438             tz               = _mm_mul_pd(fscal,dz32);
1439
1440             /* Update vectorial force */
1441             fix3             = _mm_add_pd(fix3,tx);
1442             fiy3             = _mm_add_pd(fiy3,ty);
1443             fiz3             = _mm_add_pd(fiz3,tz);
1444
1445             fjx2             = _mm_add_pd(fjx2,tx);
1446             fjy2             = _mm_add_pd(fjy2,ty);
1447             fjz2             = _mm_add_pd(fjz2,tz);
1448
1449             /**************************
1450              * CALCULATE INTERACTIONS *
1451              **************************/
1452
1453             /* REACTION-FIELD ELECTROSTATICS */
1454             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1455
1456             fscal            = felec;
1457
1458             /* Calculate temporary vectorial force */
1459             tx               = _mm_mul_pd(fscal,dx33);
1460             ty               = _mm_mul_pd(fscal,dy33);
1461             tz               = _mm_mul_pd(fscal,dz33);
1462
1463             /* Update vectorial force */
1464             fix3             = _mm_add_pd(fix3,tx);
1465             fiy3             = _mm_add_pd(fiy3,ty);
1466             fiz3             = _mm_add_pd(fiz3,tz);
1467
1468             fjx3             = _mm_add_pd(fjx3,tx);
1469             fjy3             = _mm_add_pd(fjy3,ty);
1470             fjz3             = _mm_add_pd(fjz3,tz);
1471
1472             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);
1473
1474             /* Inner loop uses 273 flops */
1475         }
1476
1477         if(jidx<j_index_end)
1478         {
1479
1480             jnrA             = jjnr[jidx];
1481             j_coord_offsetA  = DIM*jnrA;
1482
1483             /* load j atom coordinates */
1484             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1485                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1486                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1487
1488             /* Calculate displacement vector */
1489             dx00             = _mm_sub_pd(ix0,jx0);
1490             dy00             = _mm_sub_pd(iy0,jy0);
1491             dz00             = _mm_sub_pd(iz0,jz0);
1492             dx11             = _mm_sub_pd(ix1,jx1);
1493             dy11             = _mm_sub_pd(iy1,jy1);
1494             dz11             = _mm_sub_pd(iz1,jz1);
1495             dx12             = _mm_sub_pd(ix1,jx2);
1496             dy12             = _mm_sub_pd(iy1,jy2);
1497             dz12             = _mm_sub_pd(iz1,jz2);
1498             dx13             = _mm_sub_pd(ix1,jx3);
1499             dy13             = _mm_sub_pd(iy1,jy3);
1500             dz13             = _mm_sub_pd(iz1,jz3);
1501             dx21             = _mm_sub_pd(ix2,jx1);
1502             dy21             = _mm_sub_pd(iy2,jy1);
1503             dz21             = _mm_sub_pd(iz2,jz1);
1504             dx22             = _mm_sub_pd(ix2,jx2);
1505             dy22             = _mm_sub_pd(iy2,jy2);
1506             dz22             = _mm_sub_pd(iz2,jz2);
1507             dx23             = _mm_sub_pd(ix2,jx3);
1508             dy23             = _mm_sub_pd(iy2,jy3);
1509             dz23             = _mm_sub_pd(iz2,jz3);
1510             dx31             = _mm_sub_pd(ix3,jx1);
1511             dy31             = _mm_sub_pd(iy3,jy1);
1512             dz31             = _mm_sub_pd(iz3,jz1);
1513             dx32             = _mm_sub_pd(ix3,jx2);
1514             dy32             = _mm_sub_pd(iy3,jy2);
1515             dz32             = _mm_sub_pd(iz3,jz2);
1516             dx33             = _mm_sub_pd(ix3,jx3);
1517             dy33             = _mm_sub_pd(iy3,jy3);
1518             dz33             = _mm_sub_pd(iz3,jz3);
1519
1520             /* Calculate squared distance and things based on it */
1521             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1522             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1523             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1524             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1525             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1526             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1527             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1528             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1529             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1530             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1531
1532             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1533             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1534             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1535             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1536             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1537             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1538             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1539             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1540             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1541
1542             rinvsq00         = gmx_mm_inv_pd(rsq00);
1543             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1544             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1545             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1546             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1547             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1548             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1549             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1550             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1551             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1552
1553             fjx0             = _mm_setzero_pd();
1554             fjy0             = _mm_setzero_pd();
1555             fjz0             = _mm_setzero_pd();
1556             fjx1             = _mm_setzero_pd();
1557             fjy1             = _mm_setzero_pd();
1558             fjz1             = _mm_setzero_pd();
1559             fjx2             = _mm_setzero_pd();
1560             fjy2             = _mm_setzero_pd();
1561             fjz2             = _mm_setzero_pd();
1562             fjx3             = _mm_setzero_pd();
1563             fjy3             = _mm_setzero_pd();
1564             fjz3             = _mm_setzero_pd();
1565
1566             /**************************
1567              * CALCULATE INTERACTIONS *
1568              **************************/
1569
1570             /* LENNARD-JONES DISPERSION/REPULSION */
1571
1572             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1573             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1574
1575             fscal            = fvdw;
1576
1577             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1578
1579             /* Calculate temporary vectorial force */
1580             tx               = _mm_mul_pd(fscal,dx00);
1581             ty               = _mm_mul_pd(fscal,dy00);
1582             tz               = _mm_mul_pd(fscal,dz00);
1583
1584             /* Update vectorial force */
1585             fix0             = _mm_add_pd(fix0,tx);
1586             fiy0             = _mm_add_pd(fiy0,ty);
1587             fiz0             = _mm_add_pd(fiz0,tz);
1588
1589             fjx0             = _mm_add_pd(fjx0,tx);
1590             fjy0             = _mm_add_pd(fjy0,ty);
1591             fjz0             = _mm_add_pd(fjz0,tz);
1592
1593             /**************************
1594              * CALCULATE INTERACTIONS *
1595              **************************/
1596
1597             /* REACTION-FIELD ELECTROSTATICS */
1598             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1599
1600             fscal            = felec;
1601
1602             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1603
1604             /* Calculate temporary vectorial force */
1605             tx               = _mm_mul_pd(fscal,dx11);
1606             ty               = _mm_mul_pd(fscal,dy11);
1607             tz               = _mm_mul_pd(fscal,dz11);
1608
1609             /* Update vectorial force */
1610             fix1             = _mm_add_pd(fix1,tx);
1611             fiy1             = _mm_add_pd(fiy1,ty);
1612             fiz1             = _mm_add_pd(fiz1,tz);
1613
1614             fjx1             = _mm_add_pd(fjx1,tx);
1615             fjy1             = _mm_add_pd(fjy1,ty);
1616             fjz1             = _mm_add_pd(fjz1,tz);
1617
1618             /**************************
1619              * CALCULATE INTERACTIONS *
1620              **************************/
1621
1622             /* REACTION-FIELD ELECTROSTATICS */
1623             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1624
1625             fscal            = felec;
1626
1627             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1628
1629             /* Calculate temporary vectorial force */
1630             tx               = _mm_mul_pd(fscal,dx12);
1631             ty               = _mm_mul_pd(fscal,dy12);
1632             tz               = _mm_mul_pd(fscal,dz12);
1633
1634             /* Update vectorial force */
1635             fix1             = _mm_add_pd(fix1,tx);
1636             fiy1             = _mm_add_pd(fiy1,ty);
1637             fiz1             = _mm_add_pd(fiz1,tz);
1638
1639             fjx2             = _mm_add_pd(fjx2,tx);
1640             fjy2             = _mm_add_pd(fjy2,ty);
1641             fjz2             = _mm_add_pd(fjz2,tz);
1642
1643             /**************************
1644              * CALCULATE INTERACTIONS *
1645              **************************/
1646
1647             /* REACTION-FIELD ELECTROSTATICS */
1648             felec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1649
1650             fscal            = felec;
1651
1652             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1653
1654             /* Calculate temporary vectorial force */
1655             tx               = _mm_mul_pd(fscal,dx13);
1656             ty               = _mm_mul_pd(fscal,dy13);
1657             tz               = _mm_mul_pd(fscal,dz13);
1658
1659             /* Update vectorial force */
1660             fix1             = _mm_add_pd(fix1,tx);
1661             fiy1             = _mm_add_pd(fiy1,ty);
1662             fiz1             = _mm_add_pd(fiz1,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              * CALCULATE INTERACTIONS *
1670              **************************/
1671
1672             /* REACTION-FIELD ELECTROSTATICS */
1673             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1674
1675             fscal            = felec;
1676
1677             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1678
1679             /* Calculate temporary vectorial force */
1680             tx               = _mm_mul_pd(fscal,dx21);
1681             ty               = _mm_mul_pd(fscal,dy21);
1682             tz               = _mm_mul_pd(fscal,dz21);
1683
1684             /* Update vectorial force */
1685             fix2             = _mm_add_pd(fix2,tx);
1686             fiy2             = _mm_add_pd(fiy2,ty);
1687             fiz2             = _mm_add_pd(fiz2,tz);
1688
1689             fjx1             = _mm_add_pd(fjx1,tx);
1690             fjy1             = _mm_add_pd(fjy1,ty);
1691             fjz1             = _mm_add_pd(fjz1,tz);
1692
1693             /**************************
1694              * CALCULATE INTERACTIONS *
1695              **************************/
1696
1697             /* REACTION-FIELD ELECTROSTATICS */
1698             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1699
1700             fscal            = felec;
1701
1702             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1703
1704             /* Calculate temporary vectorial force */
1705             tx               = _mm_mul_pd(fscal,dx22);
1706             ty               = _mm_mul_pd(fscal,dy22);
1707             tz               = _mm_mul_pd(fscal,dz22);
1708
1709             /* Update vectorial force */
1710             fix2             = _mm_add_pd(fix2,tx);
1711             fiy2             = _mm_add_pd(fiy2,ty);
1712             fiz2             = _mm_add_pd(fiz2,tz);
1713
1714             fjx2             = _mm_add_pd(fjx2,tx);
1715             fjy2             = _mm_add_pd(fjy2,ty);
1716             fjz2             = _mm_add_pd(fjz2,tz);
1717
1718             /**************************
1719              * CALCULATE INTERACTIONS *
1720              **************************/
1721
1722             /* REACTION-FIELD ELECTROSTATICS */
1723             felec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1724
1725             fscal            = felec;
1726
1727             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1728
1729             /* Calculate temporary vectorial force */
1730             tx               = _mm_mul_pd(fscal,dx23);
1731             ty               = _mm_mul_pd(fscal,dy23);
1732             tz               = _mm_mul_pd(fscal,dz23);
1733
1734             /* Update vectorial force */
1735             fix2             = _mm_add_pd(fix2,tx);
1736             fiy2             = _mm_add_pd(fiy2,ty);
1737             fiz2             = _mm_add_pd(fiz2,tz);
1738
1739             fjx3             = _mm_add_pd(fjx3,tx);
1740             fjy3             = _mm_add_pd(fjy3,ty);
1741             fjz3             = _mm_add_pd(fjz3,tz);
1742
1743             /**************************
1744              * CALCULATE INTERACTIONS *
1745              **************************/
1746
1747             /* REACTION-FIELD ELECTROSTATICS */
1748             felec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1749
1750             fscal            = felec;
1751
1752             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1753
1754             /* Calculate temporary vectorial force */
1755             tx               = _mm_mul_pd(fscal,dx31);
1756             ty               = _mm_mul_pd(fscal,dy31);
1757             tz               = _mm_mul_pd(fscal,dz31);
1758
1759             /* Update vectorial force */
1760             fix3             = _mm_add_pd(fix3,tx);
1761             fiy3             = _mm_add_pd(fiy3,ty);
1762             fiz3             = _mm_add_pd(fiz3,tz);
1763
1764             fjx1             = _mm_add_pd(fjx1,tx);
1765             fjy1             = _mm_add_pd(fjy1,ty);
1766             fjz1             = _mm_add_pd(fjz1,tz);
1767
1768             /**************************
1769              * CALCULATE INTERACTIONS *
1770              **************************/
1771
1772             /* REACTION-FIELD ELECTROSTATICS */
1773             felec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1774
1775             fscal            = felec;
1776
1777             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1778
1779             /* Calculate temporary vectorial force */
1780             tx               = _mm_mul_pd(fscal,dx32);
1781             ty               = _mm_mul_pd(fscal,dy32);
1782             tz               = _mm_mul_pd(fscal,dz32);
1783
1784             /* Update vectorial force */
1785             fix3             = _mm_add_pd(fix3,tx);
1786             fiy3             = _mm_add_pd(fiy3,ty);
1787             fiz3             = _mm_add_pd(fiz3,tz);
1788
1789             fjx2             = _mm_add_pd(fjx2,tx);
1790             fjy2             = _mm_add_pd(fjy2,ty);
1791             fjz2             = _mm_add_pd(fjz2,tz);
1792
1793             /**************************
1794              * CALCULATE INTERACTIONS *
1795              **************************/
1796
1797             /* REACTION-FIELD ELECTROSTATICS */
1798             felec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1799
1800             fscal            = felec;
1801
1802             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1803
1804             /* Calculate temporary vectorial force */
1805             tx               = _mm_mul_pd(fscal,dx33);
1806             ty               = _mm_mul_pd(fscal,dy33);
1807             tz               = _mm_mul_pd(fscal,dz33);
1808
1809             /* Update vectorial force */
1810             fix3             = _mm_add_pd(fix3,tx);
1811             fiy3             = _mm_add_pd(fiy3,ty);
1812             fiz3             = _mm_add_pd(fiz3,tz);
1813
1814             fjx3             = _mm_add_pd(fjx3,tx);
1815             fjy3             = _mm_add_pd(fjy3,ty);
1816             fjz3             = _mm_add_pd(fjz3,tz);
1817
1818             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1819
1820             /* Inner loop uses 273 flops */
1821         }
1822
1823         /* End of innermost loop */
1824
1825         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1826                                               f+i_coord_offset,fshift+i_shift_offset);
1827
1828         /* Increment number of inner iterations */
1829         inneriter                  += j_index_end - j_index_start;
1830
1831         /* Outer loop uses 24 flops */
1832     }
1833
1834     /* Increment number of outer iterations */
1835     outeriter        += nri;
1836
1837     /* Update outer/inner flops */
1838
1839     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);
1840 }