src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_sse2_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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  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse2_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse2_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              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  94     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  95     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 102     real             *charge;
 103     int              nvdwtype;
 104     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 105     int              *vdwtype;
 106     real             *vdwparam;
 107     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 108     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 109     __m128d          dummy_mask,cutoff_mask;
 110     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 111     __m128d          one     = _mm_set1_pd(1.0);
 112     __m128d          two     = _mm_set1_pd(2.0);
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = _mm_set1_pd(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     krf              = _mm_set1_pd(fr->ic->k_rf);
 127     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 128     crf              = _mm_set1_pd(fr->ic->c_rf);
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 136     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 137     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 138     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 139
 140     jq0              = _mm_set1_pd(charge[inr+0]);
 141     jq1              = _mm_set1_pd(charge[inr+1]);
 142     jq2              = _mm_set1_pd(charge[inr+2]);
 143     vdwjidx0A        = 2*vdwtype[inr+0];
 144     qq00             = _mm_mul_pd(iq0,jq0);
 145     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 146     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 147     qq01             = _mm_mul_pd(iq0,jq1);
 148     qq02             = _mm_mul_pd(iq0,jq2);
 149     qq10             = _mm_mul_pd(iq1,jq0);
 150     qq11             = _mm_mul_pd(iq1,jq1);
 151     qq12             = _mm_mul_pd(iq1,jq2);
 152     qq20             = _mm_mul_pd(iq2,jq0);
 153     qq21             = _mm_mul_pd(iq2,jq1);
 154     qq22             = _mm_mul_pd(iq2,jq2);
 155
 156     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 157     rcutoff_scalar   = fr->rcoulomb;
 158     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 159     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 160
 161     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 162     rvdw             = _mm_set1_pd(fr->rvdw);
 163
 164     /* Avoid stupid compiler warnings */
 165     jnrA = jnrB = 0;
 166     j_coord_offsetA = 0;
 167     j_coord_offsetB = 0;
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     /* Start outer loop over neighborlists */
 173     for(iidx=0; iidx<nri; iidx++)
 174     {
 175         /* Load shift vector for this list */
 176         i_shift_offset   = DIM*shiftidx[iidx];
 177
 178         /* Load limits for loop over neighbors */
 179         j_index_start    = jindex[iidx];
 180         j_index_end      = jindex[iidx+1];
 181
 182         /* Get outer coordinate index */
 183         inr              = iinr[iidx];
 184         i_coord_offset   = DIM*inr;
 185
 186         /* Load i particle coords and add shift vector */
 187         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 188                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 189
 190         fix0             = _mm_setzero_pd();
 191         fiy0             = _mm_setzero_pd();
 192         fiz0             = _mm_setzero_pd();
 193         fix1             = _mm_setzero_pd();
 194         fiy1             = _mm_setzero_pd();
 195         fiz1             = _mm_setzero_pd();
 196         fix2             = _mm_setzero_pd();
 197         fiy2             = _mm_setzero_pd();
 198         fiz2             = _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_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 216                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 217
 218             /* Calculate displacement vector */
 219             dx00             = _mm_sub_pd(ix0,jx0);
 220             dy00             = _mm_sub_pd(iy0,jy0);
 221             dz00             = _mm_sub_pd(iz0,jz0);
 222             dx01             = _mm_sub_pd(ix0,jx1);
 223             dy01             = _mm_sub_pd(iy0,jy1);
 224             dz01             = _mm_sub_pd(iz0,jz1);
 225             dx02             = _mm_sub_pd(ix0,jx2);
 226             dy02             = _mm_sub_pd(iy0,jy2);
 227             dz02             = _mm_sub_pd(iz0,jz2);
 228             dx10             = _mm_sub_pd(ix1,jx0);
 229             dy10             = _mm_sub_pd(iy1,jy0);
 230             dz10             = _mm_sub_pd(iz1,jz0);
 231             dx11             = _mm_sub_pd(ix1,jx1);
 232             dy11             = _mm_sub_pd(iy1,jy1);
 233             dz11             = _mm_sub_pd(iz1,jz1);
 234             dx12             = _mm_sub_pd(ix1,jx2);
 235             dy12             = _mm_sub_pd(iy1,jy2);
 236             dz12             = _mm_sub_pd(iz1,jz2);
 237             dx20             = _mm_sub_pd(ix2,jx0);
 238             dy20             = _mm_sub_pd(iy2,jy0);
 239             dz20             = _mm_sub_pd(iz2,jz0);
 240             dx21             = _mm_sub_pd(ix2,jx1);
 241             dy21             = _mm_sub_pd(iy2,jy1);
 242             dz21             = _mm_sub_pd(iz2,jz1);
 243             dx22             = _mm_sub_pd(ix2,jx2);
 244             dy22             = _mm_sub_pd(iy2,jy2);
 245             dz22             = _mm_sub_pd(iz2,jz2);
 246
 247             /* Calculate squared distance and things based on it */
 248             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 249             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 250             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 251             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 252             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 253             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 254             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 255             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 256             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 257
 258             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 259             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 260             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 261             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 262             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 263             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 264             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 265             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 266             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 267
 268             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 269             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 270             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 271             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 272             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 273             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 274             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 275             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 276             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 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
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             if (gmx_mm_any_lt(rsq00,rcutoff2))
 293             {
 294
 295             /* REACTION-FIELD ELECTROSTATICS */
 296             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 297             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 298
 299             /* LENNARD-JONES DISPERSION/REPULSION */
 300
 301             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 302             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 303             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 304             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) ,
 305                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 306             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 307
 308             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 309
 310             /* Update potential sum for this i atom from the interaction with this j atom. */
 311             velec            = _mm_and_pd(velec,cutoff_mask);
 312             velecsum         = _mm_add_pd(velecsum,velec);
 313             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 314             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 315
 316             fscal            = _mm_add_pd(felec,fvdw);
 317
 318             fscal            = _mm_and_pd(fscal,cutoff_mask);
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = _mm_mul_pd(fscal,dx00);
 322             ty               = _mm_mul_pd(fscal,dy00);
 323             tz               = _mm_mul_pd(fscal,dz00);
 324
 325             /* Update vectorial force */
 326             fix0             = _mm_add_pd(fix0,tx);
 327             fiy0             = _mm_add_pd(fiy0,ty);
 328             fiz0             = _mm_add_pd(fiz0,tz);
 329
 330             fjx0             = _mm_add_pd(fjx0,tx);
 331             fjy0             = _mm_add_pd(fjy0,ty);
 332             fjz0             = _mm_add_pd(fjz0,tz);
 333
 334             }
 335
 336             /**************************
 337              * CALCULATE INTERACTIONS *
 338              **************************/
 339
 340             if (gmx_mm_any_lt(rsq01,rcutoff2))
 341             {
 342
 343             /* REACTION-FIELD ELECTROSTATICS */
 344             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 345             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 346
 347             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velec            = _mm_and_pd(velec,cutoff_mask);
 351             velecsum         = _mm_add_pd(velecsum,velec);
 352
 353             fscal            = felec;
 354
 355             fscal            = _mm_and_pd(fscal,cutoff_mask);
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = _mm_mul_pd(fscal,dx01);
 359             ty               = _mm_mul_pd(fscal,dy01);
 360             tz               = _mm_mul_pd(fscal,dz01);
 361
 362             /* Update vectorial force */
 363             fix0             = _mm_add_pd(fix0,tx);
 364             fiy0             = _mm_add_pd(fiy0,ty);
 365             fiz0             = _mm_add_pd(fiz0,tz);
 366
 367             fjx1             = _mm_add_pd(fjx1,tx);
 368             fjy1             = _mm_add_pd(fjy1,ty);
 369             fjz1             = _mm_add_pd(fjz1,tz);
 370
 371             }
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             if (gmx_mm_any_lt(rsq02,rcutoff2))
 378             {
 379
 380             /* REACTION-FIELD ELECTROSTATICS */
 381             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 382             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 383
 384             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 385
 386             /* Update potential sum for this i atom from the interaction with this j atom. */
 387             velec            = _mm_and_pd(velec,cutoff_mask);
 388             velecsum         = _mm_add_pd(velecsum,velec);
 389
 390             fscal            = felec;
 391
 392             fscal            = _mm_and_pd(fscal,cutoff_mask);
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = _mm_mul_pd(fscal,dx02);
 396             ty               = _mm_mul_pd(fscal,dy02);
 397             tz               = _mm_mul_pd(fscal,dz02);
 398
 399             /* Update vectorial force */
 400             fix0             = _mm_add_pd(fix0,tx);
 401             fiy0             = _mm_add_pd(fiy0,ty);
 402             fiz0             = _mm_add_pd(fiz0,tz);
 403
 404             fjx2             = _mm_add_pd(fjx2,tx);
 405             fjy2             = _mm_add_pd(fjy2,ty);
 406             fjz2             = _mm_add_pd(fjz2,tz);
 407
 408             }
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             if (gmx_mm_any_lt(rsq10,rcutoff2))
 415             {
 416
 417             /* REACTION-FIELD ELECTROSTATICS */
 418             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 419             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 420
 421             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velec            = _mm_and_pd(velec,cutoff_mask);
 425             velecsum         = _mm_add_pd(velecsum,velec);
 426
 427             fscal            = felec;
 428
 429             fscal            = _mm_and_pd(fscal,cutoff_mask);
 430
 431             /* Calculate temporary vectorial force */
 432             tx               = _mm_mul_pd(fscal,dx10);
 433             ty               = _mm_mul_pd(fscal,dy10);
 434             tz               = _mm_mul_pd(fscal,dz10);
 435
 436             /* Update vectorial force */
 437             fix1             = _mm_add_pd(fix1,tx);
 438             fiy1             = _mm_add_pd(fiy1,ty);
 439             fiz1             = _mm_add_pd(fiz1,tz);
 440
 441             fjx0             = _mm_add_pd(fjx0,tx);
 442             fjy0             = _mm_add_pd(fjy0,ty);
 443             fjz0             = _mm_add_pd(fjz0,tz);
 444
 445             }
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             if (gmx_mm_any_lt(rsq11,rcutoff2))
 452             {
 453
 454             /* REACTION-FIELD ELECTROSTATICS */
 455             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 456             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 457
 458             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 459
 460             /* Update potential sum for this i atom from the interaction with this j atom. */
 461             velec            = _mm_and_pd(velec,cutoff_mask);
 462             velecsum         = _mm_add_pd(velecsum,velec);
 463
 464             fscal            = felec;
 465
 466             fscal            = _mm_and_pd(fscal,cutoff_mask);
 467
 468             /* Calculate temporary vectorial force */
 469             tx               = _mm_mul_pd(fscal,dx11);
 470             ty               = _mm_mul_pd(fscal,dy11);
 471             tz               = _mm_mul_pd(fscal,dz11);
 472
 473             /* Update vectorial force */
 474             fix1             = _mm_add_pd(fix1,tx);
 475             fiy1             = _mm_add_pd(fiy1,ty);
 476             fiz1             = _mm_add_pd(fiz1,tz);
 477
 478             fjx1             = _mm_add_pd(fjx1,tx);
 479             fjy1             = _mm_add_pd(fjy1,ty);
 480             fjz1             = _mm_add_pd(fjz1,tz);
 481
 482             }
 483
 484             /**************************
 485              * CALCULATE INTERACTIONS *
 486              **************************/
 487
 488             if (gmx_mm_any_lt(rsq12,rcutoff2))
 489             {
 490
 491             /* REACTION-FIELD ELECTROSTATICS */
 492             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 493             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 494
 495             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 496
 497             /* Update potential sum for this i atom from the interaction with this j atom. */
 498             velec            = _mm_and_pd(velec,cutoff_mask);
 499             velecsum         = _mm_add_pd(velecsum,velec);
 500
 501             fscal            = felec;
 502
 503             fscal            = _mm_and_pd(fscal,cutoff_mask);
 504
 505             /* Calculate temporary vectorial force */
 506             tx               = _mm_mul_pd(fscal,dx12);
 507             ty               = _mm_mul_pd(fscal,dy12);
 508             tz               = _mm_mul_pd(fscal,dz12);
 509
 510             /* Update vectorial force */
 511             fix1             = _mm_add_pd(fix1,tx);
 512             fiy1             = _mm_add_pd(fiy1,ty);
 513             fiz1             = _mm_add_pd(fiz1,tz);
 514
 515             fjx2             = _mm_add_pd(fjx2,tx);
 516             fjy2             = _mm_add_pd(fjy2,ty);
 517             fjz2             = _mm_add_pd(fjz2,tz);
 518
 519             }
 520
 521             /**************************
 522              * CALCULATE INTERACTIONS *
 523              **************************/
 524
 525             if (gmx_mm_any_lt(rsq20,rcutoff2))
 526             {
 527
 528             /* REACTION-FIELD ELECTROSTATICS */
 529             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 530             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 531
 532             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 533
 534             /* Update potential sum for this i atom from the interaction with this j atom. */
 535             velec            = _mm_and_pd(velec,cutoff_mask);
 536             velecsum         = _mm_add_pd(velecsum,velec);
 537
 538             fscal            = felec;
 539
 540             fscal            = _mm_and_pd(fscal,cutoff_mask);
 541
 542             /* Calculate temporary vectorial force */
 543             tx               = _mm_mul_pd(fscal,dx20);
 544             ty               = _mm_mul_pd(fscal,dy20);
 545             tz               = _mm_mul_pd(fscal,dz20);
 546
 547             /* Update vectorial force */
 548             fix2             = _mm_add_pd(fix2,tx);
 549             fiy2             = _mm_add_pd(fiy2,ty);
 550             fiz2             = _mm_add_pd(fiz2,tz);
 551
 552             fjx0             = _mm_add_pd(fjx0,tx);
 553             fjy0             = _mm_add_pd(fjy0,ty);
 554             fjz0             = _mm_add_pd(fjz0,tz);
 555
 556             }
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             if (gmx_mm_any_lt(rsq21,rcutoff2))
 563             {
 564
 565             /* REACTION-FIELD ELECTROSTATICS */
 566             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 567             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 568
 569             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 570
 571             /* Update potential sum for this i atom from the interaction with this j atom. */
 572             velec            = _mm_and_pd(velec,cutoff_mask);
 573             velecsum         = _mm_add_pd(velecsum,velec);
 574
 575             fscal            = felec;
 576
 577             fscal            = _mm_and_pd(fscal,cutoff_mask);
 578
 579             /* Calculate temporary vectorial force */
 580             tx               = _mm_mul_pd(fscal,dx21);
 581             ty               = _mm_mul_pd(fscal,dy21);
 582             tz               = _mm_mul_pd(fscal,dz21);
 583
 584             /* Update vectorial force */
 585             fix2             = _mm_add_pd(fix2,tx);
 586             fiy2             = _mm_add_pd(fiy2,ty);
 587             fiz2             = _mm_add_pd(fiz2,tz);
 588
 589             fjx1             = _mm_add_pd(fjx1,tx);
 590             fjy1             = _mm_add_pd(fjy1,ty);
 591             fjz1             = _mm_add_pd(fjz1,tz);
 592
 593             }
 594
 595             /**************************
 596              * CALCULATE INTERACTIONS *
 597              **************************/
 598
 599             if (gmx_mm_any_lt(rsq22,rcutoff2))
 600             {
 601
 602             /* REACTION-FIELD ELECTROSTATICS */
 603             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 604             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 605
 606             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 607
 608             /* Update potential sum for this i atom from the interaction with this j atom. */
 609             velec            = _mm_and_pd(velec,cutoff_mask);
 610             velecsum         = _mm_add_pd(velecsum,velec);
 611
 612             fscal            = felec;
 613
 614             fscal            = _mm_and_pd(fscal,cutoff_mask);
 615
 616             /* Calculate temporary vectorial force */
 617             tx               = _mm_mul_pd(fscal,dx22);
 618             ty               = _mm_mul_pd(fscal,dy22);
 619             tz               = _mm_mul_pd(fscal,dz22);
 620
 621             /* Update vectorial force */
 622             fix2             = _mm_add_pd(fix2,tx);
 623             fiy2             = _mm_add_pd(fiy2,ty);
 624             fiz2             = _mm_add_pd(fiz2,tz);
 625
 626             fjx2             = _mm_add_pd(fjx2,tx);
 627             fjy2             = _mm_add_pd(fjy2,ty);
 628             fjz2             = _mm_add_pd(fjz2,tz);
 629
 630             }
 631
 632             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 633
 634             /* Inner loop uses 342 flops */
 635         }
 636
 637         if(jidx<j_index_end)
 638         {
 639
 640             jnrA             = jjnr[jidx];
 641             j_coord_offsetA  = DIM*jnrA;
 642
 643             /* load j atom coordinates */
 644             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 645                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 646
 647             /* Calculate displacement vector */
 648             dx00             = _mm_sub_pd(ix0,jx0);
 649             dy00             = _mm_sub_pd(iy0,jy0);
 650             dz00             = _mm_sub_pd(iz0,jz0);
 651             dx01             = _mm_sub_pd(ix0,jx1);
 652             dy01             = _mm_sub_pd(iy0,jy1);
 653             dz01             = _mm_sub_pd(iz0,jz1);
 654             dx02             = _mm_sub_pd(ix0,jx2);
 655             dy02             = _mm_sub_pd(iy0,jy2);
 656             dz02             = _mm_sub_pd(iz0,jz2);
 657             dx10             = _mm_sub_pd(ix1,jx0);
 658             dy10             = _mm_sub_pd(iy1,jy0);
 659             dz10             = _mm_sub_pd(iz1,jz0);
 660             dx11             = _mm_sub_pd(ix1,jx1);
 661             dy11             = _mm_sub_pd(iy1,jy1);
 662             dz11             = _mm_sub_pd(iz1,jz1);
 663             dx12             = _mm_sub_pd(ix1,jx2);
 664             dy12             = _mm_sub_pd(iy1,jy2);
 665             dz12             = _mm_sub_pd(iz1,jz2);
 666             dx20             = _mm_sub_pd(ix2,jx0);
 667             dy20             = _mm_sub_pd(iy2,jy0);
 668             dz20             = _mm_sub_pd(iz2,jz0);
 669             dx21             = _mm_sub_pd(ix2,jx1);
 670             dy21             = _mm_sub_pd(iy2,jy1);
 671             dz21             = _mm_sub_pd(iz2,jz1);
 672             dx22             = _mm_sub_pd(ix2,jx2);
 673             dy22             = _mm_sub_pd(iy2,jy2);
 674             dz22             = _mm_sub_pd(iz2,jz2);
 675
 676             /* Calculate squared distance and things based on it */
 677             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 678             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 679             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 680             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 681             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 682             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 683             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 684             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 685             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 686
 687             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 688             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 689             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 690             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 691             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 692             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 693             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 694             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 695             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 696
 697             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 698             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 699             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 700             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 701             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 702             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 703             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 704             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 705             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 706
 707             fjx0             = _mm_setzero_pd();
 708             fjy0             = _mm_setzero_pd();
 709             fjz0             = _mm_setzero_pd();
 710             fjx1             = _mm_setzero_pd();
 711             fjy1             = _mm_setzero_pd();
 712             fjz1             = _mm_setzero_pd();
 713             fjx2             = _mm_setzero_pd();
 714             fjy2             = _mm_setzero_pd();
 715             fjz2             = _mm_setzero_pd();
 716
 717             /**************************
 718              * CALCULATE INTERACTIONS *
 719              **************************/
 720
 721             if (gmx_mm_any_lt(rsq00,rcutoff2))
 722             {
 723
 724             /* REACTION-FIELD ELECTROSTATICS */
 725             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 726             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 727
 728             /* LENNARD-JONES DISPERSION/REPULSION */
 729
 730             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 731             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 732             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 733             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) ,
 734                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 735             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 736
 737             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 738
 739             /* Update potential sum for this i atom from the interaction with this j atom. */
 740             velec            = _mm_and_pd(velec,cutoff_mask);
 741             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 742             velecsum         = _mm_add_pd(velecsum,velec);
 743             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 744             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 745             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 746
 747             fscal            = _mm_add_pd(felec,fvdw);
 748
 749             fscal            = _mm_and_pd(fscal,cutoff_mask);
 750
 751             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 752
 753             /* Calculate temporary vectorial force */
 754             tx               = _mm_mul_pd(fscal,dx00);
 755             ty               = _mm_mul_pd(fscal,dy00);
 756             tz               = _mm_mul_pd(fscal,dz00);
 757
 758             /* Update vectorial force */
 759             fix0             = _mm_add_pd(fix0,tx);
 760             fiy0             = _mm_add_pd(fiy0,ty);
 761             fiz0             = _mm_add_pd(fiz0,tz);
 762
 763             fjx0             = _mm_add_pd(fjx0,tx);
 764             fjy0             = _mm_add_pd(fjy0,ty);
 765             fjz0             = _mm_add_pd(fjz0,tz);
 766
 767             }
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             if (gmx_mm_any_lt(rsq01,rcutoff2))
 774             {
 775
 776             /* REACTION-FIELD ELECTROSTATICS */
 777             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 778             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 779
 780             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 781
 782             /* Update potential sum for this i atom from the interaction with this j atom. */
 783             velec            = _mm_and_pd(velec,cutoff_mask);
 784             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 785             velecsum         = _mm_add_pd(velecsum,velec);
 786
 787             fscal            = felec;
 788
 789             fscal            = _mm_and_pd(fscal,cutoff_mask);
 790
 791             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 792
 793             /* Calculate temporary vectorial force */
 794             tx               = _mm_mul_pd(fscal,dx01);
 795             ty               = _mm_mul_pd(fscal,dy01);
 796             tz               = _mm_mul_pd(fscal,dz01);
 797
 798             /* Update vectorial force */
 799             fix0             = _mm_add_pd(fix0,tx);
 800             fiy0             = _mm_add_pd(fiy0,ty);
 801             fiz0             = _mm_add_pd(fiz0,tz);
 802
 803             fjx1             = _mm_add_pd(fjx1,tx);
 804             fjy1             = _mm_add_pd(fjy1,ty);
 805             fjz1             = _mm_add_pd(fjz1,tz);
 806
 807             }
 808
 809             /**************************
 810              * CALCULATE INTERACTIONS *
 811              **************************/
 812
 813             if (gmx_mm_any_lt(rsq02,rcutoff2))
 814             {
 815
 816             /* REACTION-FIELD ELECTROSTATICS */
 817             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 818             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 819
 820             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 821
 822             /* Update potential sum for this i atom from the interaction with this j atom. */
 823             velec            = _mm_and_pd(velec,cutoff_mask);
 824             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 825             velecsum         = _mm_add_pd(velecsum,velec);
 826
 827             fscal            = felec;
 828
 829             fscal            = _mm_and_pd(fscal,cutoff_mask);
 830
 831             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 832
 833             /* Calculate temporary vectorial force */
 834             tx               = _mm_mul_pd(fscal,dx02);
 835             ty               = _mm_mul_pd(fscal,dy02);
 836             tz               = _mm_mul_pd(fscal,dz02);
 837
 838             /* Update vectorial force */
 839             fix0             = _mm_add_pd(fix0,tx);
 840             fiy0             = _mm_add_pd(fiy0,ty);
 841             fiz0             = _mm_add_pd(fiz0,tz);
 842
 843             fjx2             = _mm_add_pd(fjx2,tx);
 844             fjy2             = _mm_add_pd(fjy2,ty);
 845             fjz2             = _mm_add_pd(fjz2,tz);
 846
 847             }
 848
 849             /**************************
 850              * CALCULATE INTERACTIONS *
 851              **************************/
 852
 853             if (gmx_mm_any_lt(rsq10,rcutoff2))
 854             {
 855
 856             /* REACTION-FIELD ELECTROSTATICS */
 857             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 858             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 859
 860             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 861
 862             /* Update potential sum for this i atom from the interaction with this j atom. */
 863             velec            = _mm_and_pd(velec,cutoff_mask);
 864             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 865             velecsum         = _mm_add_pd(velecsum,velec);
 866
 867             fscal            = felec;
 868
 869             fscal            = _mm_and_pd(fscal,cutoff_mask);
 870
 871             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 872
 873             /* Calculate temporary vectorial force */
 874             tx               = _mm_mul_pd(fscal,dx10);
 875             ty               = _mm_mul_pd(fscal,dy10);
 876             tz               = _mm_mul_pd(fscal,dz10);
 877
 878             /* Update vectorial force */
 879             fix1             = _mm_add_pd(fix1,tx);
 880             fiy1             = _mm_add_pd(fiy1,ty);
 881             fiz1             = _mm_add_pd(fiz1,tz);
 882
 883             fjx0             = _mm_add_pd(fjx0,tx);
 884             fjy0             = _mm_add_pd(fjy0,ty);
 885             fjz0             = _mm_add_pd(fjz0,tz);
 886
 887             }
 888
 889             /**************************
 890              * CALCULATE INTERACTIONS *
 891              **************************/
 892
 893             if (gmx_mm_any_lt(rsq11,rcutoff2))
 894             {
 895
 896             /* REACTION-FIELD ELECTROSTATICS */
 897             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 898             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 899
 900             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 901
 902             /* Update potential sum for this i atom from the interaction with this j atom. */
 903             velec            = _mm_and_pd(velec,cutoff_mask);
 904             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 905             velecsum         = _mm_add_pd(velecsum,velec);
 906
 907             fscal            = felec;
 908
 909             fscal            = _mm_and_pd(fscal,cutoff_mask);
 910
 911             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 912
 913             /* Calculate temporary vectorial force */
 914             tx               = _mm_mul_pd(fscal,dx11);
 915             ty               = _mm_mul_pd(fscal,dy11);
 916             tz               = _mm_mul_pd(fscal,dz11);
 917
 918             /* Update vectorial force */
 919             fix1             = _mm_add_pd(fix1,tx);
 920             fiy1             = _mm_add_pd(fiy1,ty);
 921             fiz1             = _mm_add_pd(fiz1,tz);
 922
 923             fjx1             = _mm_add_pd(fjx1,tx);
 924             fjy1             = _mm_add_pd(fjy1,ty);
 925             fjz1             = _mm_add_pd(fjz1,tz);
 926
 927             }
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             if (gmx_mm_any_lt(rsq12,rcutoff2))
 934             {
 935
 936             /* REACTION-FIELD ELECTROSTATICS */
 937             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 938             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 939
 940             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 941
 942             /* Update potential sum for this i atom from the interaction with this j atom. */
 943             velec            = _mm_and_pd(velec,cutoff_mask);
 944             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 945             velecsum         = _mm_add_pd(velecsum,velec);
 946
 947             fscal            = felec;
 948
 949             fscal            = _mm_and_pd(fscal,cutoff_mask);
 950
 951             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 952
 953             /* Calculate temporary vectorial force */
 954             tx               = _mm_mul_pd(fscal,dx12);
 955             ty               = _mm_mul_pd(fscal,dy12);
 956             tz               = _mm_mul_pd(fscal,dz12);
 957
 958             /* Update vectorial force */
 959             fix1             = _mm_add_pd(fix1,tx);
 960             fiy1             = _mm_add_pd(fiy1,ty);
 961             fiz1             = _mm_add_pd(fiz1,tz);
 962
 963             fjx2             = _mm_add_pd(fjx2,tx);
 964             fjy2             = _mm_add_pd(fjy2,ty);
 965             fjz2             = _mm_add_pd(fjz2,tz);
 966
 967             }
 968
 969             /**************************
 970              * CALCULATE INTERACTIONS *
 971              **************************/
 972
 973             if (gmx_mm_any_lt(rsq20,rcutoff2))
 974             {
 975
 976             /* REACTION-FIELD ELECTROSTATICS */
 977             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 978             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 979
 980             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 981
 982             /* Update potential sum for this i atom from the interaction with this j atom. */
 983             velec            = _mm_and_pd(velec,cutoff_mask);
 984             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 985             velecsum         = _mm_add_pd(velecsum,velec);
 986
 987             fscal            = felec;
 988
 989             fscal            = _mm_and_pd(fscal,cutoff_mask);
 990
 991             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 992
 993             /* Calculate temporary vectorial force */
 994             tx               = _mm_mul_pd(fscal,dx20);
 995             ty               = _mm_mul_pd(fscal,dy20);
 996             tz               = _mm_mul_pd(fscal,dz20);
 997
 998             /* Update vectorial force */
 999             fix2             = _mm_add_pd(fix2,tx);
1000             fiy2             = _mm_add_pd(fiy2,ty);
1001             fiz2             = _mm_add_pd(fiz2,tz);
1002
1003             fjx0             = _mm_add_pd(fjx0,tx);
1004             fjy0             = _mm_add_pd(fjy0,ty);
1005             fjz0             = _mm_add_pd(fjz0,tz);
1006
1007             }
1008
1009             /**************************
1010              * CALCULATE INTERACTIONS *
1011              **************************/
1012
1013             if (gmx_mm_any_lt(rsq21,rcutoff2))
1014             {
1015
1016             /* REACTION-FIELD ELECTROSTATICS */
1017             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1018             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1019
1020             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1021
1022             /* Update potential sum for this i atom from the interaction with this j atom. */
1023             velec            = _mm_and_pd(velec,cutoff_mask);
1024             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1025             velecsum         = _mm_add_pd(velecsum,velec);
1026
1027             fscal            = felec;
1028
1029             fscal            = _mm_and_pd(fscal,cutoff_mask);
1030
1031             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1032
1033             /* Calculate temporary vectorial force */
1034             tx               = _mm_mul_pd(fscal,dx21);
1035             ty               = _mm_mul_pd(fscal,dy21);
1036             tz               = _mm_mul_pd(fscal,dz21);
1037
1038             /* Update vectorial force */
1039             fix2             = _mm_add_pd(fix2,tx);
1040             fiy2             = _mm_add_pd(fiy2,ty);
1041             fiz2             = _mm_add_pd(fiz2,tz);
1042
1043             fjx1             = _mm_add_pd(fjx1,tx);
1044             fjy1             = _mm_add_pd(fjy1,ty);
1045             fjz1             = _mm_add_pd(fjz1,tz);
1046
1047             }
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             if (gmx_mm_any_lt(rsq22,rcutoff2))
1054             {
1055
1056             /* REACTION-FIELD ELECTROSTATICS */
1057             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1058             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1059
1060             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1061
1062             /* Update potential sum for this i atom from the interaction with this j atom. */
1063             velec            = _mm_and_pd(velec,cutoff_mask);
1064             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1065             velecsum         = _mm_add_pd(velecsum,velec);
1066
1067             fscal            = felec;
1068
1069             fscal            = _mm_and_pd(fscal,cutoff_mask);
1070
1071             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1072
1073             /* Calculate temporary vectorial force */
1074             tx               = _mm_mul_pd(fscal,dx22);
1075             ty               = _mm_mul_pd(fscal,dy22);
1076             tz               = _mm_mul_pd(fscal,dz22);
1077
1078             /* Update vectorial force */
1079             fix2             = _mm_add_pd(fix2,tx);
1080             fiy2             = _mm_add_pd(fiy2,ty);
1081             fiz2             = _mm_add_pd(fiz2,tz);
1082
1083             fjx2             = _mm_add_pd(fjx2,tx);
1084             fjy2             = _mm_add_pd(fjy2,ty);
1085             fjz2             = _mm_add_pd(fjz2,tz);
1086
1087             }
1088
1089             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1090
1091             /* Inner loop uses 342 flops */
1092         }
1093
1094         /* End of innermost loop */
1095
1096         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1097                                               f+i_coord_offset,fshift+i_shift_offset);
1098
1099         ggid                        = gid[iidx];
1100         /* Update potential energies */
1101         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1102         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1103
1104         /* Increment number of inner iterations */
1105         inneriter                  += j_index_end - j_index_start;
1106
1107         /* Outer loop uses 20 flops */
1108     }
1109
1110     /* Increment number of outer iterations */
1111     outeriter        += nri;
1112
1113     /* Update outer/inner flops */
1114
1115     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342);
1116 }
1117 /*
1118  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse2_double
1119  * Electrostatics interaction: ReactionField
1120  * VdW interaction:            LennardJones
1121  * Geometry:                   Water3-Water3
1122  * Calculate force/pot:        Force
1123  */
1124 void
1125 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse2_double
1126                     (t_nblist                    * gmx_restrict       nlist,
1127                      rvec                        * gmx_restrict          xx,
1128                      rvec                        * gmx_restrict          ff,
1129                      t_forcerec                  * gmx_restrict          fr,
1130                      t_mdatoms                   * gmx_restrict     mdatoms,
1131                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1132                      t_nrnb                      * gmx_restrict        nrnb)
1133 {
1134     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1135      * just 0 for non-waters.
1136      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1137      * jnr indices corresponding to data put in the four positions in the SIMD register.
1138      */
1139     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1140     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1141     int              jnrA,jnrB;
1142     int              j_coord_offsetA,j_coord_offsetB;
1143     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1144     real             rcutoff_scalar;
1145     real             *shiftvec,*fshift,*x,*f;
1146     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1147     int              vdwioffset0;
1148     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1149     int              vdwioffset1;
1150     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1151     int              vdwioffset2;
1152     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1153     int              vdwjidx0A,vdwjidx0B;
1154     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1155     int              vdwjidx1A,vdwjidx1B;
1156     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1157     int              vdwjidx2A,vdwjidx2B;
1158     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1159     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1160     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1161     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1162     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1163     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1164     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1165     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1166     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1167     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1168     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1169     real             *charge;
1170     int              nvdwtype;
1171     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1172     int              *vdwtype;
1173     real             *vdwparam;
1174     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1175     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1176     __m128d          dummy_mask,cutoff_mask;
1177     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1178     __m128d          one     = _mm_set1_pd(1.0);
1179     __m128d          two     = _mm_set1_pd(2.0);
1180     x                = xx[0];
1181     f                = ff[0];
1182
1183     nri              = nlist->nri;
1184     iinr             = nlist->iinr;
1185     jindex           = nlist->jindex;
1186     jjnr             = nlist->jjnr;
1187     shiftidx         = nlist->shift;
1188     gid              = nlist->gid;
1189     shiftvec         = fr->shift_vec[0];
1190     fshift           = fr->fshift[0];
1191     facel            = _mm_set1_pd(fr->epsfac);
1192     charge           = mdatoms->chargeA;
1193     krf              = _mm_set1_pd(fr->ic->k_rf);
1194     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1195     crf              = _mm_set1_pd(fr->ic->c_rf);
1196     nvdwtype         = fr->ntype;
1197     vdwparam         = fr->nbfp;
1198     vdwtype          = mdatoms->typeA;
1199
1200     /* Setup water-specific parameters */
1201     inr              = nlist->iinr[0];
1202     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1203     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1204     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1205     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1206
1207     jq0              = _mm_set1_pd(charge[inr+0]);
1208     jq1              = _mm_set1_pd(charge[inr+1]);
1209     jq2              = _mm_set1_pd(charge[inr+2]);
1210     vdwjidx0A        = 2*vdwtype[inr+0];
1211     qq00             = _mm_mul_pd(iq0,jq0);
1212     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1213     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1214     qq01             = _mm_mul_pd(iq0,jq1);
1215     qq02             = _mm_mul_pd(iq0,jq2);
1216     qq10             = _mm_mul_pd(iq1,jq0);
1217     qq11             = _mm_mul_pd(iq1,jq1);
1218     qq12             = _mm_mul_pd(iq1,jq2);
1219     qq20             = _mm_mul_pd(iq2,jq0);
1220     qq21             = _mm_mul_pd(iq2,jq1);
1221     qq22             = _mm_mul_pd(iq2,jq2);
1222
1223     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1224     rcutoff_scalar   = fr->rcoulomb;
1225     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1226     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1227
1228     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
1229     rvdw             = _mm_set1_pd(fr->rvdw);
1230
1231     /* Avoid stupid compiler warnings */
1232     jnrA = jnrB = 0;
1233     j_coord_offsetA = 0;
1234     j_coord_offsetB = 0;
1235
1236     outeriter        = 0;
1237     inneriter        = 0;
1238
1239     /* Start outer loop over neighborlists */
1240     for(iidx=0; iidx<nri; iidx++)
1241     {
1242         /* Load shift vector for this list */
1243         i_shift_offset   = DIM*shiftidx[iidx];
1244
1245         /* Load limits for loop over neighbors */
1246         j_index_start    = jindex[iidx];
1247         j_index_end      = jindex[iidx+1];
1248
1249         /* Get outer coordinate index */
1250         inr              = iinr[iidx];
1251         i_coord_offset   = DIM*inr;
1252
1253         /* Load i particle coords and add shift vector */
1254         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1255                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1256
1257         fix0             = _mm_setzero_pd();
1258         fiy0             = _mm_setzero_pd();
1259         fiz0             = _mm_setzero_pd();
1260         fix1             = _mm_setzero_pd();
1261         fiy1             = _mm_setzero_pd();
1262         fiz1             = _mm_setzero_pd();
1263         fix2             = _mm_setzero_pd();
1264         fiy2             = _mm_setzero_pd();
1265         fiz2             = _mm_setzero_pd();
1266
1267         /* Start inner kernel loop */
1268         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1269         {
1270
1271             /* Get j neighbor index, and coordinate index */
1272             jnrA             = jjnr[jidx];
1273             jnrB             = jjnr[jidx+1];
1274             j_coord_offsetA  = DIM*jnrA;
1275             j_coord_offsetB  = DIM*jnrB;
1276
1277             /* load j atom coordinates */
1278             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1279                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1280
1281             /* Calculate displacement vector */
1282             dx00             = _mm_sub_pd(ix0,jx0);
1283             dy00             = _mm_sub_pd(iy0,jy0);
1284             dz00             = _mm_sub_pd(iz0,jz0);
1285             dx01             = _mm_sub_pd(ix0,jx1);
1286             dy01             = _mm_sub_pd(iy0,jy1);
1287             dz01             = _mm_sub_pd(iz0,jz1);
1288             dx02             = _mm_sub_pd(ix0,jx2);
1289             dy02             = _mm_sub_pd(iy0,jy2);
1290             dz02             = _mm_sub_pd(iz0,jz2);
1291             dx10             = _mm_sub_pd(ix1,jx0);
1292             dy10             = _mm_sub_pd(iy1,jy0);
1293             dz10             = _mm_sub_pd(iz1,jz0);
1294             dx11             = _mm_sub_pd(ix1,jx1);
1295             dy11             = _mm_sub_pd(iy1,jy1);
1296             dz11             = _mm_sub_pd(iz1,jz1);
1297             dx12             = _mm_sub_pd(ix1,jx2);
1298             dy12             = _mm_sub_pd(iy1,jy2);
1299             dz12             = _mm_sub_pd(iz1,jz2);
1300             dx20             = _mm_sub_pd(ix2,jx0);
1301             dy20             = _mm_sub_pd(iy2,jy0);
1302             dz20             = _mm_sub_pd(iz2,jz0);
1303             dx21             = _mm_sub_pd(ix2,jx1);
1304             dy21             = _mm_sub_pd(iy2,jy1);
1305             dz21             = _mm_sub_pd(iz2,jz1);
1306             dx22             = _mm_sub_pd(ix2,jx2);
1307             dy22             = _mm_sub_pd(iy2,jy2);
1308             dz22             = _mm_sub_pd(iz2,jz2);
1309
1310             /* Calculate squared distance and things based on it */
1311             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1312             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1313             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1314             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1315             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1316             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1317             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1318             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1319             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1320
1321             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1322             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1323             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1324             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1325             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1326             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1327             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1328             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1329             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1330
1331             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1332             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1333             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1334             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1335             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1336             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1337             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1338             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1339             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1340
1341             fjx0             = _mm_setzero_pd();
1342             fjy0             = _mm_setzero_pd();
1343             fjz0             = _mm_setzero_pd();
1344             fjx1             = _mm_setzero_pd();
1345             fjy1             = _mm_setzero_pd();
1346             fjz1             = _mm_setzero_pd();
1347             fjx2             = _mm_setzero_pd();
1348             fjy2             = _mm_setzero_pd();
1349             fjz2             = _mm_setzero_pd();
1350
1351             /**************************
1352              * CALCULATE INTERACTIONS *
1353              **************************/
1354
1355             if (gmx_mm_any_lt(rsq00,rcutoff2))
1356             {
1357
1358             /* REACTION-FIELD ELECTROSTATICS */
1359             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1360
1361             /* LENNARD-JONES DISPERSION/REPULSION */
1362
1363             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1364             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1365
1366             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1367
1368             fscal            = _mm_add_pd(felec,fvdw);
1369
1370             fscal            = _mm_and_pd(fscal,cutoff_mask);
1371
1372             /* Calculate temporary vectorial force */
1373             tx               = _mm_mul_pd(fscal,dx00);
1374             ty               = _mm_mul_pd(fscal,dy00);
1375             tz               = _mm_mul_pd(fscal,dz00);
1376
1377             /* Update vectorial force */
1378             fix0             = _mm_add_pd(fix0,tx);
1379             fiy0             = _mm_add_pd(fiy0,ty);
1380             fiz0             = _mm_add_pd(fiz0,tz);
1381
1382             fjx0             = _mm_add_pd(fjx0,tx);
1383             fjy0             = _mm_add_pd(fjy0,ty);
1384             fjz0             = _mm_add_pd(fjz0,tz);
1385
1386             }
1387
1388             /**************************
1389              * CALCULATE INTERACTIONS *
1390              **************************/
1391
1392             if (gmx_mm_any_lt(rsq01,rcutoff2))
1393             {
1394
1395             /* REACTION-FIELD ELECTROSTATICS */
1396             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1397
1398             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1399
1400             fscal            = felec;
1401
1402             fscal            = _mm_and_pd(fscal,cutoff_mask);
1403
1404             /* Calculate temporary vectorial force */
1405             tx               = _mm_mul_pd(fscal,dx01);
1406             ty               = _mm_mul_pd(fscal,dy01);
1407             tz               = _mm_mul_pd(fscal,dz01);
1408
1409             /* Update vectorial force */
1410             fix0             = _mm_add_pd(fix0,tx);
1411             fiy0             = _mm_add_pd(fiy0,ty);
1412             fiz0             = _mm_add_pd(fiz0,tz);
1413
1414             fjx1             = _mm_add_pd(fjx1,tx);
1415             fjy1             = _mm_add_pd(fjy1,ty);
1416             fjz1             = _mm_add_pd(fjz1,tz);
1417
1418             }
1419
1420             /**************************
1421              * CALCULATE INTERACTIONS *
1422              **************************/
1423
1424             if (gmx_mm_any_lt(rsq02,rcutoff2))
1425             {
1426
1427             /* REACTION-FIELD ELECTROSTATICS */
1428             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1429
1430             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1431
1432             fscal            = felec;
1433
1434             fscal            = _mm_and_pd(fscal,cutoff_mask);
1435
1436             /* Calculate temporary vectorial force */
1437             tx               = _mm_mul_pd(fscal,dx02);
1438             ty               = _mm_mul_pd(fscal,dy02);
1439             tz               = _mm_mul_pd(fscal,dz02);
1440
1441             /* Update vectorial force */
1442             fix0             = _mm_add_pd(fix0,tx);
1443             fiy0             = _mm_add_pd(fiy0,ty);
1444             fiz0             = _mm_add_pd(fiz0,tz);
1445
1446             fjx2             = _mm_add_pd(fjx2,tx);
1447             fjy2             = _mm_add_pd(fjy2,ty);
1448             fjz2             = _mm_add_pd(fjz2,tz);
1449
1450             }
1451
1452             /**************************
1453              * CALCULATE INTERACTIONS *
1454              **************************/
1455
1456             if (gmx_mm_any_lt(rsq10,rcutoff2))
1457             {
1458
1459             /* REACTION-FIELD ELECTROSTATICS */
1460             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1461
1462             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1463
1464             fscal            = felec;
1465
1466             fscal            = _mm_and_pd(fscal,cutoff_mask);
1467
1468             /* Calculate temporary vectorial force */
1469             tx               = _mm_mul_pd(fscal,dx10);
1470             ty               = _mm_mul_pd(fscal,dy10);
1471             tz               = _mm_mul_pd(fscal,dz10);
1472
1473             /* Update vectorial force */
1474             fix1             = _mm_add_pd(fix1,tx);
1475             fiy1             = _mm_add_pd(fiy1,ty);
1476             fiz1             = _mm_add_pd(fiz1,tz);
1477
1478             fjx0             = _mm_add_pd(fjx0,tx);
1479             fjy0             = _mm_add_pd(fjy0,ty);
1480             fjz0             = _mm_add_pd(fjz0,tz);
1481
1482             }
1483
1484             /**************************
1485              * CALCULATE INTERACTIONS *
1486              **************************/
1487
1488             if (gmx_mm_any_lt(rsq11,rcutoff2))
1489             {
1490
1491             /* REACTION-FIELD ELECTROSTATICS */
1492             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1493
1494             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1495
1496             fscal            = felec;
1497
1498             fscal            = _mm_and_pd(fscal,cutoff_mask);
1499
1500             /* Calculate temporary vectorial force */
1501             tx               = _mm_mul_pd(fscal,dx11);
1502             ty               = _mm_mul_pd(fscal,dy11);
1503             tz               = _mm_mul_pd(fscal,dz11);
1504
1505             /* Update vectorial force */
1506             fix1             = _mm_add_pd(fix1,tx);
1507             fiy1             = _mm_add_pd(fiy1,ty);
1508             fiz1             = _mm_add_pd(fiz1,tz);
1509
1510             fjx1             = _mm_add_pd(fjx1,tx);
1511             fjy1             = _mm_add_pd(fjy1,ty);
1512             fjz1             = _mm_add_pd(fjz1,tz);
1513
1514             }
1515
1516             /**************************
1517              * CALCULATE INTERACTIONS *
1518              **************************/
1519
1520             if (gmx_mm_any_lt(rsq12,rcutoff2))
1521             {
1522
1523             /* REACTION-FIELD ELECTROSTATICS */
1524             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1525
1526             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1527
1528             fscal            = felec;
1529
1530             fscal            = _mm_and_pd(fscal,cutoff_mask);
1531
1532             /* Calculate temporary vectorial force */
1533             tx               = _mm_mul_pd(fscal,dx12);
1534             ty               = _mm_mul_pd(fscal,dy12);
1535             tz               = _mm_mul_pd(fscal,dz12);
1536
1537             /* Update vectorial force */
1538             fix1             = _mm_add_pd(fix1,tx);
1539             fiy1             = _mm_add_pd(fiy1,ty);
1540             fiz1             = _mm_add_pd(fiz1,tz);
1541
1542             fjx2             = _mm_add_pd(fjx2,tx);
1543             fjy2             = _mm_add_pd(fjy2,ty);
1544             fjz2             = _mm_add_pd(fjz2,tz);
1545
1546             }
1547
1548             /**************************
1549              * CALCULATE INTERACTIONS *
1550              **************************/
1551
1552             if (gmx_mm_any_lt(rsq20,rcutoff2))
1553             {
1554
1555             /* REACTION-FIELD ELECTROSTATICS */
1556             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1557
1558             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1559
1560             fscal            = felec;
1561
1562             fscal            = _mm_and_pd(fscal,cutoff_mask);
1563
1564             /* Calculate temporary vectorial force */
1565             tx               = _mm_mul_pd(fscal,dx20);
1566             ty               = _mm_mul_pd(fscal,dy20);
1567             tz               = _mm_mul_pd(fscal,dz20);
1568
1569             /* Update vectorial force */
1570             fix2             = _mm_add_pd(fix2,tx);
1571             fiy2             = _mm_add_pd(fiy2,ty);
1572             fiz2             = _mm_add_pd(fiz2,tz);
1573
1574             fjx0             = _mm_add_pd(fjx0,tx);
1575             fjy0             = _mm_add_pd(fjy0,ty);
1576             fjz0             = _mm_add_pd(fjz0,tz);
1577
1578             }
1579
1580             /**************************
1581              * CALCULATE INTERACTIONS *
1582              **************************/
1583
1584             if (gmx_mm_any_lt(rsq21,rcutoff2))
1585             {
1586
1587             /* REACTION-FIELD ELECTROSTATICS */
1588             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1589
1590             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1591
1592             fscal            = felec;
1593
1594             fscal            = _mm_and_pd(fscal,cutoff_mask);
1595
1596             /* Calculate temporary vectorial force */
1597             tx               = _mm_mul_pd(fscal,dx21);
1598             ty               = _mm_mul_pd(fscal,dy21);
1599             tz               = _mm_mul_pd(fscal,dz21);
1600
1601             /* Update vectorial force */
1602             fix2             = _mm_add_pd(fix2,tx);
1603             fiy2             = _mm_add_pd(fiy2,ty);
1604             fiz2             = _mm_add_pd(fiz2,tz);
1605
1606             fjx1             = _mm_add_pd(fjx1,tx);
1607             fjy1             = _mm_add_pd(fjy1,ty);
1608             fjz1             = _mm_add_pd(fjz1,tz);
1609
1610             }
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             if (gmx_mm_any_lt(rsq22,rcutoff2))
1617             {
1618
1619             /* REACTION-FIELD ELECTROSTATICS */
1620             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1621
1622             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1623
1624             fscal            = felec;
1625
1626             fscal            = _mm_and_pd(fscal,cutoff_mask);
1627
1628             /* Calculate temporary vectorial force */
1629             tx               = _mm_mul_pd(fscal,dx22);
1630             ty               = _mm_mul_pd(fscal,dy22);
1631             tz               = _mm_mul_pd(fscal,dz22);
1632
1633             /* Update vectorial force */
1634             fix2             = _mm_add_pd(fix2,tx);
1635             fiy2             = _mm_add_pd(fiy2,ty);
1636             fiz2             = _mm_add_pd(fiz2,tz);
1637
1638             fjx2             = _mm_add_pd(fjx2,tx);
1639             fjy2             = _mm_add_pd(fjy2,ty);
1640             fjz2             = _mm_add_pd(fjz2,tz);
1641
1642             }
1643
1644             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1645
1646             /* Inner loop uses 277 flops */
1647         }
1648
1649         if(jidx<j_index_end)
1650         {
1651
1652             jnrA             = jjnr[jidx];
1653             j_coord_offsetA  = DIM*jnrA;
1654
1655             /* load j atom coordinates */
1656             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1657                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1658
1659             /* Calculate displacement vector */
1660             dx00             = _mm_sub_pd(ix0,jx0);
1661             dy00             = _mm_sub_pd(iy0,jy0);
1662             dz00             = _mm_sub_pd(iz0,jz0);
1663             dx01             = _mm_sub_pd(ix0,jx1);
1664             dy01             = _mm_sub_pd(iy0,jy1);
1665             dz01             = _mm_sub_pd(iz0,jz1);
1666             dx02             = _mm_sub_pd(ix0,jx2);
1667             dy02             = _mm_sub_pd(iy0,jy2);
1668             dz02             = _mm_sub_pd(iz0,jz2);
1669             dx10             = _mm_sub_pd(ix1,jx0);
1670             dy10             = _mm_sub_pd(iy1,jy0);
1671             dz10             = _mm_sub_pd(iz1,jz0);
1672             dx11             = _mm_sub_pd(ix1,jx1);
1673             dy11             = _mm_sub_pd(iy1,jy1);
1674             dz11             = _mm_sub_pd(iz1,jz1);
1675             dx12             = _mm_sub_pd(ix1,jx2);
1676             dy12             = _mm_sub_pd(iy1,jy2);
1677             dz12             = _mm_sub_pd(iz1,jz2);
1678             dx20             = _mm_sub_pd(ix2,jx0);
1679             dy20             = _mm_sub_pd(iy2,jy0);
1680             dz20             = _mm_sub_pd(iz2,jz0);
1681             dx21             = _mm_sub_pd(ix2,jx1);
1682             dy21             = _mm_sub_pd(iy2,jy1);
1683             dz21             = _mm_sub_pd(iz2,jz1);
1684             dx22             = _mm_sub_pd(ix2,jx2);
1685             dy22             = _mm_sub_pd(iy2,jy2);
1686             dz22             = _mm_sub_pd(iz2,jz2);
1687
1688             /* Calculate squared distance and things based on it */
1689             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1690             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1691             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1692             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1693             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1694             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1695             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1696             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1697             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1698
1699             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1700             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1701             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1702             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1703             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1704             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1705             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1706             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1707             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1708
1709             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1710             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1711             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1712             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1713             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1714             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1715             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1716             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1717             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1718
1719             fjx0             = _mm_setzero_pd();
1720             fjy0             = _mm_setzero_pd();
1721             fjz0             = _mm_setzero_pd();
1722             fjx1             = _mm_setzero_pd();
1723             fjy1             = _mm_setzero_pd();
1724             fjz1             = _mm_setzero_pd();
1725             fjx2             = _mm_setzero_pd();
1726             fjy2             = _mm_setzero_pd();
1727             fjz2             = _mm_setzero_pd();
1728
1729             /**************************
1730              * CALCULATE INTERACTIONS *
1731              **************************/
1732
1733             if (gmx_mm_any_lt(rsq00,rcutoff2))
1734             {
1735
1736             /* REACTION-FIELD ELECTROSTATICS */
1737             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1738
1739             /* LENNARD-JONES DISPERSION/REPULSION */
1740
1741             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1742             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1743
1744             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1745
1746             fscal            = _mm_add_pd(felec,fvdw);
1747
1748             fscal            = _mm_and_pd(fscal,cutoff_mask);
1749
1750             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1751
1752             /* Calculate temporary vectorial force */
1753             tx               = _mm_mul_pd(fscal,dx00);
1754             ty               = _mm_mul_pd(fscal,dy00);
1755             tz               = _mm_mul_pd(fscal,dz00);
1756
1757             /* Update vectorial force */
1758             fix0             = _mm_add_pd(fix0,tx);
1759             fiy0             = _mm_add_pd(fiy0,ty);
1760             fiz0             = _mm_add_pd(fiz0,tz);
1761
1762             fjx0             = _mm_add_pd(fjx0,tx);
1763             fjy0             = _mm_add_pd(fjy0,ty);
1764             fjz0             = _mm_add_pd(fjz0,tz);
1765
1766             }
1767
1768             /**************************
1769              * CALCULATE INTERACTIONS *
1770              **************************/
1771
1772             if (gmx_mm_any_lt(rsq01,rcutoff2))
1773             {
1774
1775             /* REACTION-FIELD ELECTROSTATICS */
1776             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1777
1778             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1779
1780             fscal            = felec;
1781
1782             fscal            = _mm_and_pd(fscal,cutoff_mask);
1783
1784             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1785
1786             /* Calculate temporary vectorial force */
1787             tx               = _mm_mul_pd(fscal,dx01);
1788             ty               = _mm_mul_pd(fscal,dy01);
1789             tz               = _mm_mul_pd(fscal,dz01);
1790
1791             /* Update vectorial force */
1792             fix0             = _mm_add_pd(fix0,tx);
1793             fiy0             = _mm_add_pd(fiy0,ty);
1794             fiz0             = _mm_add_pd(fiz0,tz);
1795
1796             fjx1             = _mm_add_pd(fjx1,tx);
1797             fjy1             = _mm_add_pd(fjy1,ty);
1798             fjz1             = _mm_add_pd(fjz1,tz);
1799
1800             }
1801
1802             /**************************
1803              * CALCULATE INTERACTIONS *
1804              **************************/
1805
1806             if (gmx_mm_any_lt(rsq02,rcutoff2))
1807             {
1808
1809             /* REACTION-FIELD ELECTROSTATICS */
1810             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1811
1812             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1813
1814             fscal            = felec;
1815
1816             fscal            = _mm_and_pd(fscal,cutoff_mask);
1817
1818             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1819
1820             /* Calculate temporary vectorial force */
1821             tx               = _mm_mul_pd(fscal,dx02);
1822             ty               = _mm_mul_pd(fscal,dy02);
1823             tz               = _mm_mul_pd(fscal,dz02);
1824
1825             /* Update vectorial force */
1826             fix0             = _mm_add_pd(fix0,tx);
1827             fiy0             = _mm_add_pd(fiy0,ty);
1828             fiz0             = _mm_add_pd(fiz0,tz);
1829
1830             fjx2             = _mm_add_pd(fjx2,tx);
1831             fjy2             = _mm_add_pd(fjy2,ty);
1832             fjz2             = _mm_add_pd(fjz2,tz);
1833
1834             }
1835
1836             /**************************
1837              * CALCULATE INTERACTIONS *
1838              **************************/
1839
1840             if (gmx_mm_any_lt(rsq10,rcutoff2))
1841             {
1842
1843             /* REACTION-FIELD ELECTROSTATICS */
1844             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1845
1846             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1847
1848             fscal            = felec;
1849
1850             fscal            = _mm_and_pd(fscal,cutoff_mask);
1851
1852             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1853
1854             /* Calculate temporary vectorial force */
1855             tx               = _mm_mul_pd(fscal,dx10);
1856             ty               = _mm_mul_pd(fscal,dy10);
1857             tz               = _mm_mul_pd(fscal,dz10);
1858
1859             /* Update vectorial force */
1860             fix1             = _mm_add_pd(fix1,tx);
1861             fiy1             = _mm_add_pd(fiy1,ty);
1862             fiz1             = _mm_add_pd(fiz1,tz);
1863
1864             fjx0             = _mm_add_pd(fjx0,tx);
1865             fjy0             = _mm_add_pd(fjy0,ty);
1866             fjz0             = _mm_add_pd(fjz0,tz);
1867
1868             }
1869
1870             /**************************
1871              * CALCULATE INTERACTIONS *
1872              **************************/
1873
1874             if (gmx_mm_any_lt(rsq11,rcutoff2))
1875             {
1876
1877             /* REACTION-FIELD ELECTROSTATICS */
1878             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1879
1880             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1881
1882             fscal            = felec;
1883
1884             fscal            = _mm_and_pd(fscal,cutoff_mask);
1885
1886             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1887
1888             /* Calculate temporary vectorial force */
1889             tx               = _mm_mul_pd(fscal,dx11);
1890             ty               = _mm_mul_pd(fscal,dy11);
1891             tz               = _mm_mul_pd(fscal,dz11);
1892
1893             /* Update vectorial force */
1894             fix1             = _mm_add_pd(fix1,tx);
1895             fiy1             = _mm_add_pd(fiy1,ty);
1896             fiz1             = _mm_add_pd(fiz1,tz);
1897
1898             fjx1             = _mm_add_pd(fjx1,tx);
1899             fjy1             = _mm_add_pd(fjy1,ty);
1900             fjz1             = _mm_add_pd(fjz1,tz);
1901
1902             }
1903
1904             /**************************
1905              * CALCULATE INTERACTIONS *
1906              **************************/
1907
1908             if (gmx_mm_any_lt(rsq12,rcutoff2))
1909             {
1910
1911             /* REACTION-FIELD ELECTROSTATICS */
1912             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1913
1914             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1915
1916             fscal            = felec;
1917
1918             fscal            = _mm_and_pd(fscal,cutoff_mask);
1919
1920             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1921
1922             /* Calculate temporary vectorial force */
1923             tx               = _mm_mul_pd(fscal,dx12);
1924             ty               = _mm_mul_pd(fscal,dy12);
1925             tz               = _mm_mul_pd(fscal,dz12);
1926
1927             /* Update vectorial force */
1928             fix1             = _mm_add_pd(fix1,tx);
1929             fiy1             = _mm_add_pd(fiy1,ty);
1930             fiz1             = _mm_add_pd(fiz1,tz);
1931
1932             fjx2             = _mm_add_pd(fjx2,tx);
1933             fjy2             = _mm_add_pd(fjy2,ty);
1934             fjz2             = _mm_add_pd(fjz2,tz);
1935
1936             }
1937
1938             /**************************
1939              * CALCULATE INTERACTIONS *
1940              **************************/
1941
1942             if (gmx_mm_any_lt(rsq20,rcutoff2))
1943             {
1944
1945             /* REACTION-FIELD ELECTROSTATICS */
1946             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1947
1948             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1949
1950             fscal            = felec;
1951
1952             fscal            = _mm_and_pd(fscal,cutoff_mask);
1953
1954             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1955
1956             /* Calculate temporary vectorial force */
1957             tx               = _mm_mul_pd(fscal,dx20);
1958             ty               = _mm_mul_pd(fscal,dy20);
1959             tz               = _mm_mul_pd(fscal,dz20);
1960
1961             /* Update vectorial force */
1962             fix2             = _mm_add_pd(fix2,tx);
1963             fiy2             = _mm_add_pd(fiy2,ty);
1964             fiz2             = _mm_add_pd(fiz2,tz);
1965
1966             fjx0             = _mm_add_pd(fjx0,tx);
1967             fjy0             = _mm_add_pd(fjy0,ty);
1968             fjz0             = _mm_add_pd(fjz0,tz);
1969
1970             }
1971
1972             /**************************
1973              * CALCULATE INTERACTIONS *
1974              **************************/
1975
1976             if (gmx_mm_any_lt(rsq21,rcutoff2))
1977             {
1978
1979             /* REACTION-FIELD ELECTROSTATICS */
1980             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1981
1982             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1983
1984             fscal            = felec;
1985
1986             fscal            = _mm_and_pd(fscal,cutoff_mask);
1987
1988             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1989
1990             /* Calculate temporary vectorial force */
1991             tx               = _mm_mul_pd(fscal,dx21);
1992             ty               = _mm_mul_pd(fscal,dy21);
1993             tz               = _mm_mul_pd(fscal,dz21);
1994
1995             /* Update vectorial force */
1996             fix2             = _mm_add_pd(fix2,tx);
1997             fiy2             = _mm_add_pd(fiy2,ty);
1998             fiz2             = _mm_add_pd(fiz2,tz);
1999
2000             fjx1             = _mm_add_pd(fjx1,tx);
2001             fjy1             = _mm_add_pd(fjy1,ty);
2002             fjz1             = _mm_add_pd(fjz1,tz);
2003
2004             }
2005
2006             /**************************
2007              * CALCULATE INTERACTIONS *
2008              **************************/
2009
2010             if (gmx_mm_any_lt(rsq22,rcutoff2))
2011             {
2012
2013             /* REACTION-FIELD ELECTROSTATICS */
2014             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2015
2016             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2017
2018             fscal            = felec;
2019
2020             fscal            = _mm_and_pd(fscal,cutoff_mask);
2021
2022             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2023
2024             /* Calculate temporary vectorial force */
2025             tx               = _mm_mul_pd(fscal,dx22);
2026             ty               = _mm_mul_pd(fscal,dy22);
2027             tz               = _mm_mul_pd(fscal,dz22);
2028
2029             /* Update vectorial force */
2030             fix2             = _mm_add_pd(fix2,tx);
2031             fiy2             = _mm_add_pd(fiy2,ty);
2032             fiz2             = _mm_add_pd(fiz2,tz);
2033
2034             fjx2             = _mm_add_pd(fjx2,tx);
2035             fjy2             = _mm_add_pd(fjy2,ty);
2036             fjz2             = _mm_add_pd(fjz2,tz);
2037
2038             }
2039
2040             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2041
2042             /* Inner loop uses 277 flops */
2043         }
2044
2045         /* End of innermost loop */
2046
2047         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2048                                               f+i_coord_offset,fshift+i_shift_offset);
2049
2050         /* Increment number of inner iterations */
2051         inneriter                  += j_index_end - j_index_start;
2052
2053         /* Outer loop uses 18 flops */
2054     }
2055
2056     /* Increment number of outer iterations */
2057     outeriter        += nri;
2058
2059     /* Update outer/inner flops */
2060
2061     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);
2062 }