src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_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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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse4_1_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse4_1_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  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     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 110     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 111     __m128d          dummy_mask,cutoff_mask;
 112     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 113     __m128d          one     = _mm_set1_pd(1.0);
 114     __m128d          two     = _mm_set1_pd(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm_set1_pd(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128     krf              = _mm_set1_pd(fr->ic->k_rf);
 129     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 130     crf              = _mm_set1_pd(fr->ic->c_rf);
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     /* Setup water-specific parameters */
 136     inr              = nlist->iinr[0];
 137     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 138     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 139     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 140     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 141
 142     jq0              = _mm_set1_pd(charge[inr+0]);
 143     jq1              = _mm_set1_pd(charge[inr+1]);
 144     jq2              = _mm_set1_pd(charge[inr+2]);
 145     vdwjidx0A        = 2*vdwtype[inr+0];
 146     qq00             = _mm_mul_pd(iq0,jq0);
 147     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 148     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 149     qq01             = _mm_mul_pd(iq0,jq1);
 150     qq02             = _mm_mul_pd(iq0,jq2);
 151     qq10             = _mm_mul_pd(iq1,jq0);
 152     qq11             = _mm_mul_pd(iq1,jq1);
 153     qq12             = _mm_mul_pd(iq1,jq2);
 154     qq20             = _mm_mul_pd(iq2,jq0);
 155     qq21             = _mm_mul_pd(iq2,jq1);
 156     qq22             = _mm_mul_pd(iq2,jq2);
 157
 158     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 159     rcutoff_scalar   = fr->rcoulomb;
 160     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 161     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 162
 163     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 164     rvdw             = _mm_set1_pd(fr->rvdw);
 165
 166     /* Avoid stupid compiler warnings */
 167     jnrA = jnrB = 0;
 168     j_coord_offsetA = 0;
 169     j_coord_offsetB = 0;
 170
 171     outeriter        = 0;
 172     inneriter        = 0;
 173
 174     /* Start outer loop over neighborlists */
 175     for(iidx=0; iidx<nri; iidx++)
 176     {
 177         /* Load shift vector for this list */
 178         i_shift_offset   = DIM*shiftidx[iidx];
 179
 180         /* Load limits for loop over neighbors */
 181         j_index_start    = jindex[iidx];
 182         j_index_end      = jindex[iidx+1];
 183
 184         /* Get outer coordinate index */
 185         inr              = iinr[iidx];
 186         i_coord_offset   = DIM*inr;
 187
 188         /* Load i particle coords and add shift vector */
 189         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 190                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 191
 192         fix0             = _mm_setzero_pd();
 193         fiy0             = _mm_setzero_pd();
 194         fiz0             = _mm_setzero_pd();
 195         fix1             = _mm_setzero_pd();
 196         fiy1             = _mm_setzero_pd();
 197         fiz1             = _mm_setzero_pd();
 198         fix2             = _mm_setzero_pd();
 199         fiy2             = _mm_setzero_pd();
 200         fiz2             = _mm_setzero_pd();
 201
 202         /* Reset potential sums */
 203         velecsum         = _mm_setzero_pd();
 204         vvdwsum          = _mm_setzero_pd();
 205
 206         /* Start inner kernel loop */
 207         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 208         {
 209
 210             /* Get j neighbor index, and coordinate index */
 211             jnrA             = jjnr[jidx];
 212             jnrB             = jjnr[jidx+1];
 213             j_coord_offsetA  = DIM*jnrA;
 214             j_coord_offsetB  = DIM*jnrB;
 215
 216             /* load j atom coordinates */
 217             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 218                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 219
 220             /* Calculate displacement vector */
 221             dx00             = _mm_sub_pd(ix0,jx0);
 222             dy00             = _mm_sub_pd(iy0,jy0);
 223             dz00             = _mm_sub_pd(iz0,jz0);
 224             dx01             = _mm_sub_pd(ix0,jx1);
 225             dy01             = _mm_sub_pd(iy0,jy1);
 226             dz01             = _mm_sub_pd(iz0,jz1);
 227             dx02             = _mm_sub_pd(ix0,jx2);
 228             dy02             = _mm_sub_pd(iy0,jy2);
 229             dz02             = _mm_sub_pd(iz0,jz2);
 230             dx10             = _mm_sub_pd(ix1,jx0);
 231             dy10             = _mm_sub_pd(iy1,jy0);
 232             dz10             = _mm_sub_pd(iz1,jz0);
 233             dx11             = _mm_sub_pd(ix1,jx1);
 234             dy11             = _mm_sub_pd(iy1,jy1);
 235             dz11             = _mm_sub_pd(iz1,jz1);
 236             dx12             = _mm_sub_pd(ix1,jx2);
 237             dy12             = _mm_sub_pd(iy1,jy2);
 238             dz12             = _mm_sub_pd(iz1,jz2);
 239             dx20             = _mm_sub_pd(ix2,jx0);
 240             dy20             = _mm_sub_pd(iy2,jy0);
 241             dz20             = _mm_sub_pd(iz2,jz0);
 242             dx21             = _mm_sub_pd(ix2,jx1);
 243             dy21             = _mm_sub_pd(iy2,jy1);
 244             dz21             = _mm_sub_pd(iz2,jz1);
 245             dx22             = _mm_sub_pd(ix2,jx2);
 246             dy22             = _mm_sub_pd(iy2,jy2);
 247             dz22             = _mm_sub_pd(iz2,jz2);
 248
 249             /* Calculate squared distance and things based on it */
 250             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 251             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 252             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 253             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 254             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 255             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 256             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 257             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 258             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 259
 260             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 261             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 262             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 263             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 264             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 265             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 266             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 267             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 268             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 269
 270             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 271             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 272             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 273             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 274             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 275             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 276             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 277             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 278             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 279
 280             fjx0             = _mm_setzero_pd();
 281             fjy0             = _mm_setzero_pd();
 282             fjz0             = _mm_setzero_pd();
 283             fjx1             = _mm_setzero_pd();
 284             fjy1             = _mm_setzero_pd();
 285             fjz1             = _mm_setzero_pd();
 286             fjx2             = _mm_setzero_pd();
 287             fjy2             = _mm_setzero_pd();
 288             fjz2             = _mm_setzero_pd();
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             if (gmx_mm_any_lt(rsq00,rcutoff2))
 295             {
 296
 297             /* REACTION-FIELD ELECTROSTATICS */
 298             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 299             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 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( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 307                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 308             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 309
 310             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 311
 312             /* Update potential sum for this i atom from the interaction with this j atom. */
 313             velec            = _mm_and_pd(velec,cutoff_mask);
 314             velecsum         = _mm_add_pd(velecsum,velec);
 315             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 316             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 317
 318             fscal            = _mm_add_pd(felec,fvdw);
 319
 320             fscal            = _mm_and_pd(fscal,cutoff_mask);
 321
 322             /* Calculate temporary vectorial force */
 323             tx               = _mm_mul_pd(fscal,dx00);
 324             ty               = _mm_mul_pd(fscal,dy00);
 325             tz               = _mm_mul_pd(fscal,dz00);
 326
 327             /* Update vectorial force */
 328             fix0             = _mm_add_pd(fix0,tx);
 329             fiy0             = _mm_add_pd(fiy0,ty);
 330             fiz0             = _mm_add_pd(fiz0,tz);
 331
 332             fjx0             = _mm_add_pd(fjx0,tx);
 333             fjy0             = _mm_add_pd(fjy0,ty);
 334             fjz0             = _mm_add_pd(fjz0,tz);
 335
 336             }
 337
 338             /**************************
 339              * CALCULATE INTERACTIONS *
 340              **************************/
 341
 342             if (gmx_mm_any_lt(rsq01,rcutoff2))
 343             {
 344
 345             /* REACTION-FIELD ELECTROSTATICS */
 346             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 347             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 348
 349             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 350
 351             /* Update potential sum for this i atom from the interaction with this j atom. */
 352             velec            = _mm_and_pd(velec,cutoff_mask);
 353             velecsum         = _mm_add_pd(velecsum,velec);
 354
 355             fscal            = felec;
 356
 357             fscal            = _mm_and_pd(fscal,cutoff_mask);
 358
 359             /* Calculate temporary vectorial force */
 360             tx               = _mm_mul_pd(fscal,dx01);
 361             ty               = _mm_mul_pd(fscal,dy01);
 362             tz               = _mm_mul_pd(fscal,dz01);
 363
 364             /* Update vectorial force */
 365             fix0             = _mm_add_pd(fix0,tx);
 366             fiy0             = _mm_add_pd(fiy0,ty);
 367             fiz0             = _mm_add_pd(fiz0,tz);
 368
 369             fjx1             = _mm_add_pd(fjx1,tx);
 370             fjy1             = _mm_add_pd(fjy1,ty);
 371             fjz1             = _mm_add_pd(fjz1,tz);
 372
 373             }
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             if (gmx_mm_any_lt(rsq02,rcutoff2))
 380             {
 381
 382             /* REACTION-FIELD ELECTROSTATICS */
 383             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 384             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 385
 386             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 387
 388             /* Update potential sum for this i atom from the interaction with this j atom. */
 389             velec            = _mm_and_pd(velec,cutoff_mask);
 390             velecsum         = _mm_add_pd(velecsum,velec);
 391
 392             fscal            = felec;
 393
 394             fscal            = _mm_and_pd(fscal,cutoff_mask);
 395
 396             /* Calculate temporary vectorial force */
 397             tx               = _mm_mul_pd(fscal,dx02);
 398             ty               = _mm_mul_pd(fscal,dy02);
 399             tz               = _mm_mul_pd(fscal,dz02);
 400
 401             /* Update vectorial force */
 402             fix0             = _mm_add_pd(fix0,tx);
 403             fiy0             = _mm_add_pd(fiy0,ty);
 404             fiz0             = _mm_add_pd(fiz0,tz);
 405
 406             fjx2             = _mm_add_pd(fjx2,tx);
 407             fjy2             = _mm_add_pd(fjy2,ty);
 408             fjz2             = _mm_add_pd(fjz2,tz);
 409
 410             }
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             if (gmx_mm_any_lt(rsq10,rcutoff2))
 417             {
 418
 419             /* REACTION-FIELD ELECTROSTATICS */
 420             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 421             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 422
 423             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 424
 425             /* Update potential sum for this i atom from the interaction with this j atom. */
 426             velec            = _mm_and_pd(velec,cutoff_mask);
 427             velecsum         = _mm_add_pd(velecsum,velec);
 428
 429             fscal            = felec;
 430
 431             fscal            = _mm_and_pd(fscal,cutoff_mask);
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = _mm_mul_pd(fscal,dx10);
 435             ty               = _mm_mul_pd(fscal,dy10);
 436             tz               = _mm_mul_pd(fscal,dz10);
 437
 438             /* Update vectorial force */
 439             fix1             = _mm_add_pd(fix1,tx);
 440             fiy1             = _mm_add_pd(fiy1,ty);
 441             fiz1             = _mm_add_pd(fiz1,tz);
 442
 443             fjx0             = _mm_add_pd(fjx0,tx);
 444             fjy0             = _mm_add_pd(fjy0,ty);
 445             fjz0             = _mm_add_pd(fjz0,tz);
 446
 447             }
 448
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 451              **************************/
 452
 453             if (gmx_mm_any_lt(rsq11,rcutoff2))
 454             {
 455
 456             /* REACTION-FIELD ELECTROSTATICS */
 457             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 458             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 459
 460             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 461
 462             /* Update potential sum for this i atom from the interaction with this j atom. */
 463             velec            = _mm_and_pd(velec,cutoff_mask);
 464             velecsum         = _mm_add_pd(velecsum,velec);
 465
 466             fscal            = felec;
 467
 468             fscal            = _mm_and_pd(fscal,cutoff_mask);
 469
 470             /* Calculate temporary vectorial force */
 471             tx               = _mm_mul_pd(fscal,dx11);
 472             ty               = _mm_mul_pd(fscal,dy11);
 473             tz               = _mm_mul_pd(fscal,dz11);
 474
 475             /* Update vectorial force */
 476             fix1             = _mm_add_pd(fix1,tx);
 477             fiy1             = _mm_add_pd(fiy1,ty);
 478             fiz1             = _mm_add_pd(fiz1,tz);
 479
 480             fjx1             = _mm_add_pd(fjx1,tx);
 481             fjy1             = _mm_add_pd(fjy1,ty);
 482             fjz1             = _mm_add_pd(fjz1,tz);
 483
 484             }
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             if (gmx_mm_any_lt(rsq12,rcutoff2))
 491             {
 492
 493             /* REACTION-FIELD ELECTROSTATICS */
 494             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 495             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 496
 497             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velec            = _mm_and_pd(velec,cutoff_mask);
 501             velecsum         = _mm_add_pd(velecsum,velec);
 502
 503             fscal            = felec;
 504
 505             fscal            = _mm_and_pd(fscal,cutoff_mask);
 506
 507             /* Calculate temporary vectorial force */
 508             tx               = _mm_mul_pd(fscal,dx12);
 509             ty               = _mm_mul_pd(fscal,dy12);
 510             tz               = _mm_mul_pd(fscal,dz12);
 511
 512             /* Update vectorial force */
 513             fix1             = _mm_add_pd(fix1,tx);
 514             fiy1             = _mm_add_pd(fiy1,ty);
 515             fiz1             = _mm_add_pd(fiz1,tz);
 516
 517             fjx2             = _mm_add_pd(fjx2,tx);
 518             fjy2             = _mm_add_pd(fjy2,ty);
 519             fjz2             = _mm_add_pd(fjz2,tz);
 520
 521             }
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             if (gmx_mm_any_lt(rsq20,rcutoff2))
 528             {
 529
 530             /* REACTION-FIELD ELECTROSTATICS */
 531             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 532             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 533
 534             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 535
 536             /* Update potential sum for this i atom from the interaction with this j atom. */
 537             velec            = _mm_and_pd(velec,cutoff_mask);
 538             velecsum         = _mm_add_pd(velecsum,velec);
 539
 540             fscal            = felec;
 541
 542             fscal            = _mm_and_pd(fscal,cutoff_mask);
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = _mm_mul_pd(fscal,dx20);
 546             ty               = _mm_mul_pd(fscal,dy20);
 547             tz               = _mm_mul_pd(fscal,dz20);
 548
 549             /* Update vectorial force */
 550             fix2             = _mm_add_pd(fix2,tx);
 551             fiy2             = _mm_add_pd(fiy2,ty);
 552             fiz2             = _mm_add_pd(fiz2,tz);
 553
 554             fjx0             = _mm_add_pd(fjx0,tx);
 555             fjy0             = _mm_add_pd(fjy0,ty);
 556             fjz0             = _mm_add_pd(fjz0,tz);
 557
 558             }
 559
 560             /**************************
 561              * CALCULATE INTERACTIONS *
 562              **************************/
 563
 564             if (gmx_mm_any_lt(rsq21,rcutoff2))
 565             {
 566
 567             /* REACTION-FIELD ELECTROSTATICS */
 568             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 569             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 570
 571             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 572
 573             /* Update potential sum for this i atom from the interaction with this j atom. */
 574             velec            = _mm_and_pd(velec,cutoff_mask);
 575             velecsum         = _mm_add_pd(velecsum,velec);
 576
 577             fscal            = felec;
 578
 579             fscal            = _mm_and_pd(fscal,cutoff_mask);
 580
 581             /* Calculate temporary vectorial force */
 582             tx               = _mm_mul_pd(fscal,dx21);
 583             ty               = _mm_mul_pd(fscal,dy21);
 584             tz               = _mm_mul_pd(fscal,dz21);
 585
 586             /* Update vectorial force */
 587             fix2             = _mm_add_pd(fix2,tx);
 588             fiy2             = _mm_add_pd(fiy2,ty);
 589             fiz2             = _mm_add_pd(fiz2,tz);
 590
 591             fjx1             = _mm_add_pd(fjx1,tx);
 592             fjy1             = _mm_add_pd(fjy1,ty);
 593             fjz1             = _mm_add_pd(fjz1,tz);
 594
 595             }
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             if (gmx_mm_any_lt(rsq22,rcutoff2))
 602             {
 603
 604             /* REACTION-FIELD ELECTROSTATICS */
 605             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 606             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 607
 608             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 609
 610             /* Update potential sum for this i atom from the interaction with this j atom. */
 611             velec            = _mm_and_pd(velec,cutoff_mask);
 612             velecsum         = _mm_add_pd(velecsum,velec);
 613
 614             fscal            = felec;
 615
 616             fscal            = _mm_and_pd(fscal,cutoff_mask);
 617
 618             /* Calculate temporary vectorial force */
 619             tx               = _mm_mul_pd(fscal,dx22);
 620             ty               = _mm_mul_pd(fscal,dy22);
 621             tz               = _mm_mul_pd(fscal,dz22);
 622
 623             /* Update vectorial force */
 624             fix2             = _mm_add_pd(fix2,tx);
 625             fiy2             = _mm_add_pd(fiy2,ty);
 626             fiz2             = _mm_add_pd(fiz2,tz);
 627
 628             fjx2             = _mm_add_pd(fjx2,tx);
 629             fjy2             = _mm_add_pd(fjy2,ty);
 630             fjz2             = _mm_add_pd(fjz2,tz);
 631
 632             }
 633
 634             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 635
 636             /* Inner loop uses 342 flops */
 637         }
 638
 639         if(jidx<j_index_end)
 640         {
 641
 642             jnrA             = jjnr[jidx];
 643             j_coord_offsetA  = DIM*jnrA;
 644
 645             /* load j atom coordinates */
 646             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 647                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 648
 649             /* Calculate displacement vector */
 650             dx00             = _mm_sub_pd(ix0,jx0);
 651             dy00             = _mm_sub_pd(iy0,jy0);
 652             dz00             = _mm_sub_pd(iz0,jz0);
 653             dx01             = _mm_sub_pd(ix0,jx1);
 654             dy01             = _mm_sub_pd(iy0,jy1);
 655             dz01             = _mm_sub_pd(iz0,jz1);
 656             dx02             = _mm_sub_pd(ix0,jx2);
 657             dy02             = _mm_sub_pd(iy0,jy2);
 658             dz02             = _mm_sub_pd(iz0,jz2);
 659             dx10             = _mm_sub_pd(ix1,jx0);
 660             dy10             = _mm_sub_pd(iy1,jy0);
 661             dz10             = _mm_sub_pd(iz1,jz0);
 662             dx11             = _mm_sub_pd(ix1,jx1);
 663             dy11             = _mm_sub_pd(iy1,jy1);
 664             dz11             = _mm_sub_pd(iz1,jz1);
 665             dx12             = _mm_sub_pd(ix1,jx2);
 666             dy12             = _mm_sub_pd(iy1,jy2);
 667             dz12             = _mm_sub_pd(iz1,jz2);
 668             dx20             = _mm_sub_pd(ix2,jx0);
 669             dy20             = _mm_sub_pd(iy2,jy0);
 670             dz20             = _mm_sub_pd(iz2,jz0);
 671             dx21             = _mm_sub_pd(ix2,jx1);
 672             dy21             = _mm_sub_pd(iy2,jy1);
 673             dz21             = _mm_sub_pd(iz2,jz1);
 674             dx22             = _mm_sub_pd(ix2,jx2);
 675             dy22             = _mm_sub_pd(iy2,jy2);
 676             dz22             = _mm_sub_pd(iz2,jz2);
 677
 678             /* Calculate squared distance and things based on it */
 679             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 680             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 681             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 682             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 683             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 684             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 685             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 686             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 687             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 688
 689             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 690             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 691             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 692             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 693             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 694             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 695             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 696             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 697             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 698
 699             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 700             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 701             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 702             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 703             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 704             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 705             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 706             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 707             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 708
 709             fjx0             = _mm_setzero_pd();
 710             fjy0             = _mm_setzero_pd();
 711             fjz0             = _mm_setzero_pd();
 712             fjx1             = _mm_setzero_pd();
 713             fjy1             = _mm_setzero_pd();
 714             fjz1             = _mm_setzero_pd();
 715             fjx2             = _mm_setzero_pd();
 716             fjy2             = _mm_setzero_pd();
 717             fjz2             = _mm_setzero_pd();
 718
 719             /**************************
 720              * CALCULATE INTERACTIONS *
 721              **************************/
 722
 723             if (gmx_mm_any_lt(rsq00,rcutoff2))
 724             {
 725
 726             /* REACTION-FIELD ELECTROSTATICS */
 727             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 728             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 729
 730             /* LENNARD-JONES DISPERSION/REPULSION */
 731
 732             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 733             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 734             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 735             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) ,
 736                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 737             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 738
 739             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 740
 741             /* Update potential sum for this i atom from the interaction with this j atom. */
 742             velec            = _mm_and_pd(velec,cutoff_mask);
 743             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 744             velecsum         = _mm_add_pd(velecsum,velec);
 745             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 746             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 747             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 748
 749             fscal            = _mm_add_pd(felec,fvdw);
 750
 751             fscal            = _mm_and_pd(fscal,cutoff_mask);
 752
 753             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 754
 755             /* Calculate temporary vectorial force */
 756             tx               = _mm_mul_pd(fscal,dx00);
 757             ty               = _mm_mul_pd(fscal,dy00);
 758             tz               = _mm_mul_pd(fscal,dz00);
 759
 760             /* Update vectorial force */
 761             fix0             = _mm_add_pd(fix0,tx);
 762             fiy0             = _mm_add_pd(fiy0,ty);
 763             fiz0             = _mm_add_pd(fiz0,tz);
 764
 765             fjx0             = _mm_add_pd(fjx0,tx);
 766             fjy0             = _mm_add_pd(fjy0,ty);
 767             fjz0             = _mm_add_pd(fjz0,tz);
 768
 769             }
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             if (gmx_mm_any_lt(rsq01,rcutoff2))
 776             {
 777
 778             /* REACTION-FIELD ELECTROSTATICS */
 779             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 780             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 781
 782             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 783
 784             /* Update potential sum for this i atom from the interaction with this j atom. */
 785             velec            = _mm_and_pd(velec,cutoff_mask);
 786             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 787             velecsum         = _mm_add_pd(velecsum,velec);
 788
 789             fscal            = felec;
 790
 791             fscal            = _mm_and_pd(fscal,cutoff_mask);
 792
 793             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 794
 795             /* Calculate temporary vectorial force */
 796             tx               = _mm_mul_pd(fscal,dx01);
 797             ty               = _mm_mul_pd(fscal,dy01);
 798             tz               = _mm_mul_pd(fscal,dz01);
 799
 800             /* Update vectorial force */
 801             fix0             = _mm_add_pd(fix0,tx);
 802             fiy0             = _mm_add_pd(fiy0,ty);
 803             fiz0             = _mm_add_pd(fiz0,tz);
 804
 805             fjx1             = _mm_add_pd(fjx1,tx);
 806             fjy1             = _mm_add_pd(fjy1,ty);
 807             fjz1             = _mm_add_pd(fjz1,tz);
 808
 809             }
 810
 811             /**************************
 812              * CALCULATE INTERACTIONS *
 813              **************************/
 814
 815             if (gmx_mm_any_lt(rsq02,rcutoff2))
 816             {
 817
 818             /* REACTION-FIELD ELECTROSTATICS */
 819             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 820             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 821
 822             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 823
 824             /* Update potential sum for this i atom from the interaction with this j atom. */
 825             velec            = _mm_and_pd(velec,cutoff_mask);
 826             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 827             velecsum         = _mm_add_pd(velecsum,velec);
 828
 829             fscal            = felec;
 830
 831             fscal            = _mm_and_pd(fscal,cutoff_mask);
 832
 833             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 834
 835             /* Calculate temporary vectorial force */
 836             tx               = _mm_mul_pd(fscal,dx02);
 837             ty               = _mm_mul_pd(fscal,dy02);
 838             tz               = _mm_mul_pd(fscal,dz02);
 839
 840             /* Update vectorial force */
 841             fix0             = _mm_add_pd(fix0,tx);
 842             fiy0             = _mm_add_pd(fiy0,ty);
 843             fiz0             = _mm_add_pd(fiz0,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
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             if (gmx_mm_any_lt(rsq10,rcutoff2))
 856             {
 857
 858             /* REACTION-FIELD ELECTROSTATICS */
 859             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 860             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 861
 862             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 863
 864             /* Update potential sum for this i atom from the interaction with this j atom. */
 865             velec            = _mm_and_pd(velec,cutoff_mask);
 866             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 867             velecsum         = _mm_add_pd(velecsum,velec);
 868
 869             fscal            = felec;
 870
 871             fscal            = _mm_and_pd(fscal,cutoff_mask);
 872
 873             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = _mm_mul_pd(fscal,dx10);
 877             ty               = _mm_mul_pd(fscal,dy10);
 878             tz               = _mm_mul_pd(fscal,dz10);
 879
 880             /* Update vectorial force */
 881             fix1             = _mm_add_pd(fix1,tx);
 882             fiy1             = _mm_add_pd(fiy1,ty);
 883             fiz1             = _mm_add_pd(fiz1,tz);
 884
 885             fjx0             = _mm_add_pd(fjx0,tx);
 886             fjy0             = _mm_add_pd(fjy0,ty);
 887             fjz0             = _mm_add_pd(fjz0,tz);
 888
 889             }
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             if (gmx_mm_any_lt(rsq11,rcutoff2))
 896             {
 897
 898             /* REACTION-FIELD ELECTROSTATICS */
 899             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 900             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 901
 902             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 903
 904             /* Update potential sum for this i atom from the interaction with this j atom. */
 905             velec            = _mm_and_pd(velec,cutoff_mask);
 906             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 907             velecsum         = _mm_add_pd(velecsum,velec);
 908
 909             fscal            = felec;
 910
 911             fscal            = _mm_and_pd(fscal,cutoff_mask);
 912
 913             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 914
 915             /* Calculate temporary vectorial force */
 916             tx               = _mm_mul_pd(fscal,dx11);
 917             ty               = _mm_mul_pd(fscal,dy11);
 918             tz               = _mm_mul_pd(fscal,dz11);
 919
 920             /* Update vectorial force */
 921             fix1             = _mm_add_pd(fix1,tx);
 922             fiy1             = _mm_add_pd(fiy1,ty);
 923             fiz1             = _mm_add_pd(fiz1,tz);
 924
 925             fjx1             = _mm_add_pd(fjx1,tx);
 926             fjy1             = _mm_add_pd(fjy1,ty);
 927             fjz1             = _mm_add_pd(fjz1,tz);
 928
 929             }
 930
 931             /**************************
 932              * CALCULATE INTERACTIONS *
 933              **************************/
 934
 935             if (gmx_mm_any_lt(rsq12,rcutoff2))
 936             {
 937
 938             /* REACTION-FIELD ELECTROSTATICS */
 939             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 940             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 941
 942             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 943
 944             /* Update potential sum for this i atom from the interaction with this j atom. */
 945             velec            = _mm_and_pd(velec,cutoff_mask);
 946             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 947             velecsum         = _mm_add_pd(velecsum,velec);
 948
 949             fscal            = felec;
 950
 951             fscal            = _mm_and_pd(fscal,cutoff_mask);
 952
 953             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 954
 955             /* Calculate temporary vectorial force */
 956             tx               = _mm_mul_pd(fscal,dx12);
 957             ty               = _mm_mul_pd(fscal,dy12);
 958             tz               = _mm_mul_pd(fscal,dz12);
 959
 960             /* Update vectorial force */
 961             fix1             = _mm_add_pd(fix1,tx);
 962             fiy1             = _mm_add_pd(fiy1,ty);
 963             fiz1             = _mm_add_pd(fiz1,tz);
 964
 965             fjx2             = _mm_add_pd(fjx2,tx);
 966             fjy2             = _mm_add_pd(fjy2,ty);
 967             fjz2             = _mm_add_pd(fjz2,tz);
 968
 969             }
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             if (gmx_mm_any_lt(rsq20,rcutoff2))
 976             {
 977
 978             /* REACTION-FIELD ELECTROSTATICS */
 979             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 980             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 981
 982             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 983
 984             /* Update potential sum for this i atom from the interaction with this j atom. */
 985             velec            = _mm_and_pd(velec,cutoff_mask);
 986             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 987             velecsum         = _mm_add_pd(velecsum,velec);
 988
 989             fscal            = felec;
 990
 991             fscal            = _mm_and_pd(fscal,cutoff_mask);
 992
 993             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 994
 995             /* Calculate temporary vectorial force */
 996             tx               = _mm_mul_pd(fscal,dx20);
 997             ty               = _mm_mul_pd(fscal,dy20);
 998             tz               = _mm_mul_pd(fscal,dz20);
 999
1000             /* Update vectorial force */
1001             fix2             = _mm_add_pd(fix2,tx);
1002             fiy2             = _mm_add_pd(fiy2,ty);
1003             fiz2             = _mm_add_pd(fiz2,tz);
1004
1005             fjx0             = _mm_add_pd(fjx0,tx);
1006             fjy0             = _mm_add_pd(fjy0,ty);
1007             fjz0             = _mm_add_pd(fjz0,tz);
1008
1009             }
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             if (gmx_mm_any_lt(rsq21,rcutoff2))
1016             {
1017
1018             /* REACTION-FIELD ELECTROSTATICS */
1019             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1020             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1021
1022             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1023
1024             /* Update potential sum for this i atom from the interaction with this j atom. */
1025             velec            = _mm_and_pd(velec,cutoff_mask);
1026             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1027             velecsum         = _mm_add_pd(velecsum,velec);
1028
1029             fscal            = felec;
1030
1031             fscal            = _mm_and_pd(fscal,cutoff_mask);
1032
1033             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1034
1035             /* Calculate temporary vectorial force */
1036             tx               = _mm_mul_pd(fscal,dx21);
1037             ty               = _mm_mul_pd(fscal,dy21);
1038             tz               = _mm_mul_pd(fscal,dz21);
1039
1040             /* Update vectorial force */
1041             fix2             = _mm_add_pd(fix2,tx);
1042             fiy2             = _mm_add_pd(fiy2,ty);
1043             fiz2             = _mm_add_pd(fiz2,tz);
1044
1045             fjx1             = _mm_add_pd(fjx1,tx);
1046             fjy1             = _mm_add_pd(fjy1,ty);
1047             fjz1             = _mm_add_pd(fjz1,tz);
1048
1049             }
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             if (gmx_mm_any_lt(rsq22,rcutoff2))
1056             {
1057
1058             /* REACTION-FIELD ELECTROSTATICS */
1059             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1060             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1061
1062             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1063
1064             /* Update potential sum for this i atom from the interaction with this j atom. */
1065             velec            = _mm_and_pd(velec,cutoff_mask);
1066             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1067             velecsum         = _mm_add_pd(velecsum,velec);
1068
1069             fscal            = felec;
1070
1071             fscal            = _mm_and_pd(fscal,cutoff_mask);
1072
1073             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1074
1075             /* Calculate temporary vectorial force */
1076             tx               = _mm_mul_pd(fscal,dx22);
1077             ty               = _mm_mul_pd(fscal,dy22);
1078             tz               = _mm_mul_pd(fscal,dz22);
1079
1080             /* Update vectorial force */
1081             fix2             = _mm_add_pd(fix2,tx);
1082             fiy2             = _mm_add_pd(fiy2,ty);
1083             fiz2             = _mm_add_pd(fiz2,tz);
1084
1085             fjx2             = _mm_add_pd(fjx2,tx);
1086             fjy2             = _mm_add_pd(fjy2,ty);
1087             fjz2             = _mm_add_pd(fjz2,tz);
1088
1089             }
1090
1091             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1092
1093             /* Inner loop uses 342 flops */
1094         }
1095
1096         /* End of innermost loop */
1097
1098         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1099                                               f+i_coord_offset,fshift+i_shift_offset);
1100
1101         ggid                        = gid[iidx];
1102         /* Update potential energies */
1103         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1104         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1105
1106         /* Increment number of inner iterations */
1107         inneriter                  += j_index_end - j_index_start;
1108
1109         /* Outer loop uses 20 flops */
1110     }
1111
1112     /* Increment number of outer iterations */
1113     outeriter        += nri;
1114
1115     /* Update outer/inner flops */
1116
1117     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342);
1118 }
1119 /*
1120  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_double
1121  * Electrostatics interaction: ReactionField
1122  * VdW interaction:            LennardJones
1123  * Geometry:                   Water3-Water3
1124  * Calculate force/pot:        Force
1125  */
1126 void
1127 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_double
1128                     (t_nblist                    * gmx_restrict       nlist,
1129                      rvec                        * gmx_restrict          xx,
1130                      rvec                        * gmx_restrict          ff,
1131                      t_forcerec                  * gmx_restrict          fr,
1132                      t_mdatoms                   * gmx_restrict     mdatoms,
1133                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1134                      t_nrnb                      * gmx_restrict        nrnb)
1135 {
1136     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1137      * just 0 for non-waters.
1138      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1139      * jnr indices corresponding to data put in the four positions in the SIMD register.
1140      */
1141     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1142     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1143     int              jnrA,jnrB;
1144     int              j_coord_offsetA,j_coord_offsetB;
1145     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1146     real             rcutoff_scalar;
1147     real             *shiftvec,*fshift,*x,*f;
1148     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1149     int              vdwioffset0;
1150     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1151     int              vdwioffset1;
1152     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1153     int              vdwioffset2;
1154     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1155     int              vdwjidx0A,vdwjidx0B;
1156     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1157     int              vdwjidx1A,vdwjidx1B;
1158     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1159     int              vdwjidx2A,vdwjidx2B;
1160     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1161     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1162     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1163     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1164     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1165     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1166     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1167     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1168     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1169     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1170     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1171     real             *charge;
1172     int              nvdwtype;
1173     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1174     int              *vdwtype;
1175     real             *vdwparam;
1176     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1177     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1178     __m128d          dummy_mask,cutoff_mask;
1179     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1180     __m128d          one     = _mm_set1_pd(1.0);
1181     __m128d          two     = _mm_set1_pd(2.0);
1182     x                = xx[0];
1183     f                = ff[0];
1184
1185     nri              = nlist->nri;
1186     iinr             = nlist->iinr;
1187     jindex           = nlist->jindex;
1188     jjnr             = nlist->jjnr;
1189     shiftidx         = nlist->shift;
1190     gid              = nlist->gid;
1191     shiftvec         = fr->shift_vec[0];
1192     fshift           = fr->fshift[0];
1193     facel            = _mm_set1_pd(fr->epsfac);
1194     charge           = mdatoms->chargeA;
1195     krf              = _mm_set1_pd(fr->ic->k_rf);
1196     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1197     crf              = _mm_set1_pd(fr->ic->c_rf);
1198     nvdwtype         = fr->ntype;
1199     vdwparam         = fr->nbfp;
1200     vdwtype          = mdatoms->typeA;
1201
1202     /* Setup water-specific parameters */
1203     inr              = nlist->iinr[0];
1204     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1205     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1206     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1207     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1208
1209     jq0              = _mm_set1_pd(charge[inr+0]);
1210     jq1              = _mm_set1_pd(charge[inr+1]);
1211     jq2              = _mm_set1_pd(charge[inr+2]);
1212     vdwjidx0A        = 2*vdwtype[inr+0];
1213     qq00             = _mm_mul_pd(iq0,jq0);
1214     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1215     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1216     qq01             = _mm_mul_pd(iq0,jq1);
1217     qq02             = _mm_mul_pd(iq0,jq2);
1218     qq10             = _mm_mul_pd(iq1,jq0);
1219     qq11             = _mm_mul_pd(iq1,jq1);
1220     qq12             = _mm_mul_pd(iq1,jq2);
1221     qq20             = _mm_mul_pd(iq2,jq0);
1222     qq21             = _mm_mul_pd(iq2,jq1);
1223     qq22             = _mm_mul_pd(iq2,jq2);
1224
1225     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1226     rcutoff_scalar   = fr->rcoulomb;
1227     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1228     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1229
1230     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
1231     rvdw             = _mm_set1_pd(fr->rvdw);
1232
1233     /* Avoid stupid compiler warnings */
1234     jnrA = jnrB = 0;
1235     j_coord_offsetA = 0;
1236     j_coord_offsetB = 0;
1237
1238     outeriter        = 0;
1239     inneriter        = 0;
1240
1241     /* Start outer loop over neighborlists */
1242     for(iidx=0; iidx<nri; iidx++)
1243     {
1244         /* Load shift vector for this list */
1245         i_shift_offset   = DIM*shiftidx[iidx];
1246
1247         /* Load limits for loop over neighbors */
1248         j_index_start    = jindex[iidx];
1249         j_index_end      = jindex[iidx+1];
1250
1251         /* Get outer coordinate index */
1252         inr              = iinr[iidx];
1253         i_coord_offset   = DIM*inr;
1254
1255         /* Load i particle coords and add shift vector */
1256         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1257                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1258
1259         fix0             = _mm_setzero_pd();
1260         fiy0             = _mm_setzero_pd();
1261         fiz0             = _mm_setzero_pd();
1262         fix1             = _mm_setzero_pd();
1263         fiy1             = _mm_setzero_pd();
1264         fiz1             = _mm_setzero_pd();
1265         fix2             = _mm_setzero_pd();
1266         fiy2             = _mm_setzero_pd();
1267         fiz2             = _mm_setzero_pd();
1268
1269         /* Start inner kernel loop */
1270         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1271         {
1272
1273             /* Get j neighbor index, and coordinate index */
1274             jnrA             = jjnr[jidx];
1275             jnrB             = jjnr[jidx+1];
1276             j_coord_offsetA  = DIM*jnrA;
1277             j_coord_offsetB  = DIM*jnrB;
1278
1279             /* load j atom coordinates */
1280             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1281                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1282
1283             /* Calculate displacement vector */
1284             dx00             = _mm_sub_pd(ix0,jx0);
1285             dy00             = _mm_sub_pd(iy0,jy0);
1286             dz00             = _mm_sub_pd(iz0,jz0);
1287             dx01             = _mm_sub_pd(ix0,jx1);
1288             dy01             = _mm_sub_pd(iy0,jy1);
1289             dz01             = _mm_sub_pd(iz0,jz1);
1290             dx02             = _mm_sub_pd(ix0,jx2);
1291             dy02             = _mm_sub_pd(iy0,jy2);
1292             dz02             = _mm_sub_pd(iz0,jz2);
1293             dx10             = _mm_sub_pd(ix1,jx0);
1294             dy10             = _mm_sub_pd(iy1,jy0);
1295             dz10             = _mm_sub_pd(iz1,jz0);
1296             dx11             = _mm_sub_pd(ix1,jx1);
1297             dy11             = _mm_sub_pd(iy1,jy1);
1298             dz11             = _mm_sub_pd(iz1,jz1);
1299             dx12             = _mm_sub_pd(ix1,jx2);
1300             dy12             = _mm_sub_pd(iy1,jy2);
1301             dz12             = _mm_sub_pd(iz1,jz2);
1302             dx20             = _mm_sub_pd(ix2,jx0);
1303             dy20             = _mm_sub_pd(iy2,jy0);
1304             dz20             = _mm_sub_pd(iz2,jz0);
1305             dx21             = _mm_sub_pd(ix2,jx1);
1306             dy21             = _mm_sub_pd(iy2,jy1);
1307             dz21             = _mm_sub_pd(iz2,jz1);
1308             dx22             = _mm_sub_pd(ix2,jx2);
1309             dy22             = _mm_sub_pd(iy2,jy2);
1310             dz22             = _mm_sub_pd(iz2,jz2);
1311
1312             /* Calculate squared distance and things based on it */
1313             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1314             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1315             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1316             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1317             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1318             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1319             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1320             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1321             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1322
1323             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1324             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1325             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1326             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1327             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1328             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1329             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1330             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1331             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1332
1333             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1334             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1335             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1336             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1337             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1338             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1339             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1340             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1341             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1342
1343             fjx0             = _mm_setzero_pd();
1344             fjy0             = _mm_setzero_pd();
1345             fjz0             = _mm_setzero_pd();
1346             fjx1             = _mm_setzero_pd();
1347             fjy1             = _mm_setzero_pd();
1348             fjz1             = _mm_setzero_pd();
1349             fjx2             = _mm_setzero_pd();
1350             fjy2             = _mm_setzero_pd();
1351             fjz2             = _mm_setzero_pd();
1352
1353             /**************************
1354              * CALCULATE INTERACTIONS *
1355              **************************/
1356
1357             if (gmx_mm_any_lt(rsq00,rcutoff2))
1358             {
1359
1360             /* REACTION-FIELD ELECTROSTATICS */
1361             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1362
1363             /* LENNARD-JONES DISPERSION/REPULSION */
1364
1365             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1366             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1367
1368             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1369
1370             fscal            = _mm_add_pd(felec,fvdw);
1371
1372             fscal            = _mm_and_pd(fscal,cutoff_mask);
1373
1374             /* Calculate temporary vectorial force */
1375             tx               = _mm_mul_pd(fscal,dx00);
1376             ty               = _mm_mul_pd(fscal,dy00);
1377             tz               = _mm_mul_pd(fscal,dz00);
1378
1379             /* Update vectorial force */
1380             fix0             = _mm_add_pd(fix0,tx);
1381             fiy0             = _mm_add_pd(fiy0,ty);
1382             fiz0             = _mm_add_pd(fiz0,tz);
1383
1384             fjx0             = _mm_add_pd(fjx0,tx);
1385             fjy0             = _mm_add_pd(fjy0,ty);
1386             fjz0             = _mm_add_pd(fjz0,tz);
1387
1388             }
1389
1390             /**************************
1391              * CALCULATE INTERACTIONS *
1392              **************************/
1393
1394             if (gmx_mm_any_lt(rsq01,rcutoff2))
1395             {
1396
1397             /* REACTION-FIELD ELECTROSTATICS */
1398             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1399
1400             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1401
1402             fscal            = felec;
1403
1404             fscal            = _mm_and_pd(fscal,cutoff_mask);
1405
1406             /* Calculate temporary vectorial force */
1407             tx               = _mm_mul_pd(fscal,dx01);
1408             ty               = _mm_mul_pd(fscal,dy01);
1409             tz               = _mm_mul_pd(fscal,dz01);
1410
1411             /* Update vectorial force */
1412             fix0             = _mm_add_pd(fix0,tx);
1413             fiy0             = _mm_add_pd(fiy0,ty);
1414             fiz0             = _mm_add_pd(fiz0,tz);
1415
1416             fjx1             = _mm_add_pd(fjx1,tx);
1417             fjy1             = _mm_add_pd(fjy1,ty);
1418             fjz1             = _mm_add_pd(fjz1,tz);
1419
1420             }
1421
1422             /**************************
1423              * CALCULATE INTERACTIONS *
1424              **************************/
1425
1426             if (gmx_mm_any_lt(rsq02,rcutoff2))
1427             {
1428
1429             /* REACTION-FIELD ELECTROSTATICS */
1430             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1431
1432             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1433
1434             fscal            = felec;
1435
1436             fscal            = _mm_and_pd(fscal,cutoff_mask);
1437
1438             /* Calculate temporary vectorial force */
1439             tx               = _mm_mul_pd(fscal,dx02);
1440             ty               = _mm_mul_pd(fscal,dy02);
1441             tz               = _mm_mul_pd(fscal,dz02);
1442
1443             /* Update vectorial force */
1444             fix0             = _mm_add_pd(fix0,tx);
1445             fiy0             = _mm_add_pd(fiy0,ty);
1446             fiz0             = _mm_add_pd(fiz0,tz);
1447
1448             fjx2             = _mm_add_pd(fjx2,tx);
1449             fjy2             = _mm_add_pd(fjy2,ty);
1450             fjz2             = _mm_add_pd(fjz2,tz);
1451
1452             }
1453
1454             /**************************
1455              * CALCULATE INTERACTIONS *
1456              **************************/
1457
1458             if (gmx_mm_any_lt(rsq10,rcutoff2))
1459             {
1460
1461             /* REACTION-FIELD ELECTROSTATICS */
1462             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1463
1464             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1465
1466             fscal            = felec;
1467
1468             fscal            = _mm_and_pd(fscal,cutoff_mask);
1469
1470             /* Calculate temporary vectorial force */
1471             tx               = _mm_mul_pd(fscal,dx10);
1472             ty               = _mm_mul_pd(fscal,dy10);
1473             tz               = _mm_mul_pd(fscal,dz10);
1474
1475             /* Update vectorial force */
1476             fix1             = _mm_add_pd(fix1,tx);
1477             fiy1             = _mm_add_pd(fiy1,ty);
1478             fiz1             = _mm_add_pd(fiz1,tz);
1479
1480             fjx0             = _mm_add_pd(fjx0,tx);
1481             fjy0             = _mm_add_pd(fjy0,ty);
1482             fjz0             = _mm_add_pd(fjz0,tz);
1483
1484             }
1485
1486             /**************************
1487              * CALCULATE INTERACTIONS *
1488              **************************/
1489
1490             if (gmx_mm_any_lt(rsq11,rcutoff2))
1491             {
1492
1493             /* REACTION-FIELD ELECTROSTATICS */
1494             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1495
1496             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1497
1498             fscal            = felec;
1499
1500             fscal            = _mm_and_pd(fscal,cutoff_mask);
1501
1502             /* Calculate temporary vectorial force */
1503             tx               = _mm_mul_pd(fscal,dx11);
1504             ty               = _mm_mul_pd(fscal,dy11);
1505             tz               = _mm_mul_pd(fscal,dz11);
1506
1507             /* Update vectorial force */
1508             fix1             = _mm_add_pd(fix1,tx);
1509             fiy1             = _mm_add_pd(fiy1,ty);
1510             fiz1             = _mm_add_pd(fiz1,tz);
1511
1512             fjx1             = _mm_add_pd(fjx1,tx);
1513             fjy1             = _mm_add_pd(fjy1,ty);
1514             fjz1             = _mm_add_pd(fjz1,tz);
1515
1516             }
1517
1518             /**************************
1519              * CALCULATE INTERACTIONS *
1520              **************************/
1521
1522             if (gmx_mm_any_lt(rsq12,rcutoff2))
1523             {
1524
1525             /* REACTION-FIELD ELECTROSTATICS */
1526             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1527
1528             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1529
1530             fscal            = felec;
1531
1532             fscal            = _mm_and_pd(fscal,cutoff_mask);
1533
1534             /* Calculate temporary vectorial force */
1535             tx               = _mm_mul_pd(fscal,dx12);
1536             ty               = _mm_mul_pd(fscal,dy12);
1537             tz               = _mm_mul_pd(fscal,dz12);
1538
1539             /* Update vectorial force */
1540             fix1             = _mm_add_pd(fix1,tx);
1541             fiy1             = _mm_add_pd(fiy1,ty);
1542             fiz1             = _mm_add_pd(fiz1,tz);
1543
1544             fjx2             = _mm_add_pd(fjx2,tx);
1545             fjy2             = _mm_add_pd(fjy2,ty);
1546             fjz2             = _mm_add_pd(fjz2,tz);
1547
1548             }
1549
1550             /**************************
1551              * CALCULATE INTERACTIONS *
1552              **************************/
1553
1554             if (gmx_mm_any_lt(rsq20,rcutoff2))
1555             {
1556
1557             /* REACTION-FIELD ELECTROSTATICS */
1558             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1559
1560             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1561
1562             fscal            = felec;
1563
1564             fscal            = _mm_and_pd(fscal,cutoff_mask);
1565
1566             /* Calculate temporary vectorial force */
1567             tx               = _mm_mul_pd(fscal,dx20);
1568             ty               = _mm_mul_pd(fscal,dy20);
1569             tz               = _mm_mul_pd(fscal,dz20);
1570
1571             /* Update vectorial force */
1572             fix2             = _mm_add_pd(fix2,tx);
1573             fiy2             = _mm_add_pd(fiy2,ty);
1574             fiz2             = _mm_add_pd(fiz2,tz);
1575
1576             fjx0             = _mm_add_pd(fjx0,tx);
1577             fjy0             = _mm_add_pd(fjy0,ty);
1578             fjz0             = _mm_add_pd(fjz0,tz);
1579
1580             }
1581
1582             /**************************
1583              * CALCULATE INTERACTIONS *
1584              **************************/
1585
1586             if (gmx_mm_any_lt(rsq21,rcutoff2))
1587             {
1588
1589             /* REACTION-FIELD ELECTROSTATICS */
1590             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1591
1592             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1593
1594             fscal            = felec;
1595
1596             fscal            = _mm_and_pd(fscal,cutoff_mask);
1597
1598             /* Calculate temporary vectorial force */
1599             tx               = _mm_mul_pd(fscal,dx21);
1600             ty               = _mm_mul_pd(fscal,dy21);
1601             tz               = _mm_mul_pd(fscal,dz21);
1602
1603             /* Update vectorial force */
1604             fix2             = _mm_add_pd(fix2,tx);
1605             fiy2             = _mm_add_pd(fiy2,ty);
1606             fiz2             = _mm_add_pd(fiz2,tz);
1607
1608             fjx1             = _mm_add_pd(fjx1,tx);
1609             fjy1             = _mm_add_pd(fjy1,ty);
1610             fjz1             = _mm_add_pd(fjz1,tz);
1611
1612             }
1613
1614             /**************************
1615              * CALCULATE INTERACTIONS *
1616              **************************/
1617
1618             if (gmx_mm_any_lt(rsq22,rcutoff2))
1619             {
1620
1621             /* REACTION-FIELD ELECTROSTATICS */
1622             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1623
1624             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1625
1626             fscal            = felec;
1627
1628             fscal            = _mm_and_pd(fscal,cutoff_mask);
1629
1630             /* Calculate temporary vectorial force */
1631             tx               = _mm_mul_pd(fscal,dx22);
1632             ty               = _mm_mul_pd(fscal,dy22);
1633             tz               = _mm_mul_pd(fscal,dz22);
1634
1635             /* Update vectorial force */
1636             fix2             = _mm_add_pd(fix2,tx);
1637             fiy2             = _mm_add_pd(fiy2,ty);
1638             fiz2             = _mm_add_pd(fiz2,tz);
1639
1640             fjx2             = _mm_add_pd(fjx2,tx);
1641             fjy2             = _mm_add_pd(fjy2,ty);
1642             fjz2             = _mm_add_pd(fjz2,tz);
1643
1644             }
1645
1646             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1647
1648             /* Inner loop uses 277 flops */
1649         }
1650
1651         if(jidx<j_index_end)
1652         {
1653
1654             jnrA             = jjnr[jidx];
1655             j_coord_offsetA  = DIM*jnrA;
1656
1657             /* load j atom coordinates */
1658             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1659                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1660
1661             /* Calculate displacement vector */
1662             dx00             = _mm_sub_pd(ix0,jx0);
1663             dy00             = _mm_sub_pd(iy0,jy0);
1664             dz00             = _mm_sub_pd(iz0,jz0);
1665             dx01             = _mm_sub_pd(ix0,jx1);
1666             dy01             = _mm_sub_pd(iy0,jy1);
1667             dz01             = _mm_sub_pd(iz0,jz1);
1668             dx02             = _mm_sub_pd(ix0,jx2);
1669             dy02             = _mm_sub_pd(iy0,jy2);
1670             dz02             = _mm_sub_pd(iz0,jz2);
1671             dx10             = _mm_sub_pd(ix1,jx0);
1672             dy10             = _mm_sub_pd(iy1,jy0);
1673             dz10             = _mm_sub_pd(iz1,jz0);
1674             dx11             = _mm_sub_pd(ix1,jx1);
1675             dy11             = _mm_sub_pd(iy1,jy1);
1676             dz11             = _mm_sub_pd(iz1,jz1);
1677             dx12             = _mm_sub_pd(ix1,jx2);
1678             dy12             = _mm_sub_pd(iy1,jy2);
1679             dz12             = _mm_sub_pd(iz1,jz2);
1680             dx20             = _mm_sub_pd(ix2,jx0);
1681             dy20             = _mm_sub_pd(iy2,jy0);
1682             dz20             = _mm_sub_pd(iz2,jz0);
1683             dx21             = _mm_sub_pd(ix2,jx1);
1684             dy21             = _mm_sub_pd(iy2,jy1);
1685             dz21             = _mm_sub_pd(iz2,jz1);
1686             dx22             = _mm_sub_pd(ix2,jx2);
1687             dy22             = _mm_sub_pd(iy2,jy2);
1688             dz22             = _mm_sub_pd(iz2,jz2);
1689
1690             /* Calculate squared distance and things based on it */
1691             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1692             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1693             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1694             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1695             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1696             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1697             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1698             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1699             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1700
1701             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1702             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1703             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1704             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1705             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1706             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1707             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1708             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1709             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1710
1711             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1712             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1713             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1714             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1715             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1716             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1717             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1718             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1719             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1720
1721             fjx0             = _mm_setzero_pd();
1722             fjy0             = _mm_setzero_pd();
1723             fjz0             = _mm_setzero_pd();
1724             fjx1             = _mm_setzero_pd();
1725             fjy1             = _mm_setzero_pd();
1726             fjz1             = _mm_setzero_pd();
1727             fjx2             = _mm_setzero_pd();
1728             fjy2             = _mm_setzero_pd();
1729             fjz2             = _mm_setzero_pd();
1730
1731             /**************************
1732              * CALCULATE INTERACTIONS *
1733              **************************/
1734
1735             if (gmx_mm_any_lt(rsq00,rcutoff2))
1736             {
1737
1738             /* REACTION-FIELD ELECTROSTATICS */
1739             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1740
1741             /* LENNARD-JONES DISPERSION/REPULSION */
1742
1743             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1744             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1745
1746             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1747
1748             fscal            = _mm_add_pd(felec,fvdw);
1749
1750             fscal            = _mm_and_pd(fscal,cutoff_mask);
1751
1752             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1753
1754             /* Calculate temporary vectorial force */
1755             tx               = _mm_mul_pd(fscal,dx00);
1756             ty               = _mm_mul_pd(fscal,dy00);
1757             tz               = _mm_mul_pd(fscal,dz00);
1758
1759             /* Update vectorial force */
1760             fix0             = _mm_add_pd(fix0,tx);
1761             fiy0             = _mm_add_pd(fiy0,ty);
1762             fiz0             = _mm_add_pd(fiz0,tz);
1763
1764             fjx0             = _mm_add_pd(fjx0,tx);
1765             fjy0             = _mm_add_pd(fjy0,ty);
1766             fjz0             = _mm_add_pd(fjz0,tz);
1767
1768             }
1769
1770             /**************************
1771              * CALCULATE INTERACTIONS *
1772              **************************/
1773
1774             if (gmx_mm_any_lt(rsq01,rcutoff2))
1775             {
1776
1777             /* REACTION-FIELD ELECTROSTATICS */
1778             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1779
1780             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1781
1782             fscal            = felec;
1783
1784             fscal            = _mm_and_pd(fscal,cutoff_mask);
1785
1786             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1787
1788             /* Calculate temporary vectorial force */
1789             tx               = _mm_mul_pd(fscal,dx01);
1790             ty               = _mm_mul_pd(fscal,dy01);
1791             tz               = _mm_mul_pd(fscal,dz01);
1792
1793             /* Update vectorial force */
1794             fix0             = _mm_add_pd(fix0,tx);
1795             fiy0             = _mm_add_pd(fiy0,ty);
1796             fiz0             = _mm_add_pd(fiz0,tz);
1797
1798             fjx1             = _mm_add_pd(fjx1,tx);
1799             fjy1             = _mm_add_pd(fjy1,ty);
1800             fjz1             = _mm_add_pd(fjz1,tz);
1801
1802             }
1803
1804             /**************************
1805              * CALCULATE INTERACTIONS *
1806              **************************/
1807
1808             if (gmx_mm_any_lt(rsq02,rcutoff2))
1809             {
1810
1811             /* REACTION-FIELD ELECTROSTATICS */
1812             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1813
1814             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1815
1816             fscal            = felec;
1817
1818             fscal            = _mm_and_pd(fscal,cutoff_mask);
1819
1820             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1821
1822             /* Calculate temporary vectorial force */
1823             tx               = _mm_mul_pd(fscal,dx02);
1824             ty               = _mm_mul_pd(fscal,dy02);
1825             tz               = _mm_mul_pd(fscal,dz02);
1826
1827             /* Update vectorial force */
1828             fix0             = _mm_add_pd(fix0,tx);
1829             fiy0             = _mm_add_pd(fiy0,ty);
1830             fiz0             = _mm_add_pd(fiz0,tz);
1831
1832             fjx2             = _mm_add_pd(fjx2,tx);
1833             fjy2             = _mm_add_pd(fjy2,ty);
1834             fjz2             = _mm_add_pd(fjz2,tz);
1835
1836             }
1837
1838             /**************************
1839              * CALCULATE INTERACTIONS *
1840              **************************/
1841
1842             if (gmx_mm_any_lt(rsq10,rcutoff2))
1843             {
1844
1845             /* REACTION-FIELD ELECTROSTATICS */
1846             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1847
1848             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1849
1850             fscal            = felec;
1851
1852             fscal            = _mm_and_pd(fscal,cutoff_mask);
1853
1854             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1855
1856             /* Calculate temporary vectorial force */
1857             tx               = _mm_mul_pd(fscal,dx10);
1858             ty               = _mm_mul_pd(fscal,dy10);
1859             tz               = _mm_mul_pd(fscal,dz10);
1860
1861             /* Update vectorial force */
1862             fix1             = _mm_add_pd(fix1,tx);
1863             fiy1             = _mm_add_pd(fiy1,ty);
1864             fiz1             = _mm_add_pd(fiz1,tz);
1865
1866             fjx0             = _mm_add_pd(fjx0,tx);
1867             fjy0             = _mm_add_pd(fjy0,ty);
1868             fjz0             = _mm_add_pd(fjz0,tz);
1869
1870             }
1871
1872             /**************************
1873              * CALCULATE INTERACTIONS *
1874              **************************/
1875
1876             if (gmx_mm_any_lt(rsq11,rcutoff2))
1877             {
1878
1879             /* REACTION-FIELD ELECTROSTATICS */
1880             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1881
1882             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1883
1884             fscal            = felec;
1885
1886             fscal            = _mm_and_pd(fscal,cutoff_mask);
1887
1888             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1889
1890             /* Calculate temporary vectorial force */
1891             tx               = _mm_mul_pd(fscal,dx11);
1892             ty               = _mm_mul_pd(fscal,dy11);
1893             tz               = _mm_mul_pd(fscal,dz11);
1894
1895             /* Update vectorial force */
1896             fix1             = _mm_add_pd(fix1,tx);
1897             fiy1             = _mm_add_pd(fiy1,ty);
1898             fiz1             = _mm_add_pd(fiz1,tz);
1899
1900             fjx1             = _mm_add_pd(fjx1,tx);
1901             fjy1             = _mm_add_pd(fjy1,ty);
1902             fjz1             = _mm_add_pd(fjz1,tz);
1903
1904             }
1905
1906             /**************************
1907              * CALCULATE INTERACTIONS *
1908              **************************/
1909
1910             if (gmx_mm_any_lt(rsq12,rcutoff2))
1911             {
1912
1913             /* REACTION-FIELD ELECTROSTATICS */
1914             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1915
1916             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1917
1918             fscal            = felec;
1919
1920             fscal            = _mm_and_pd(fscal,cutoff_mask);
1921
1922             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1923
1924             /* Calculate temporary vectorial force */
1925             tx               = _mm_mul_pd(fscal,dx12);
1926             ty               = _mm_mul_pd(fscal,dy12);
1927             tz               = _mm_mul_pd(fscal,dz12);
1928
1929             /* Update vectorial force */
1930             fix1             = _mm_add_pd(fix1,tx);
1931             fiy1             = _mm_add_pd(fiy1,ty);
1932             fiz1             = _mm_add_pd(fiz1,tz);
1933
1934             fjx2             = _mm_add_pd(fjx2,tx);
1935             fjy2             = _mm_add_pd(fjy2,ty);
1936             fjz2             = _mm_add_pd(fjz2,tz);
1937
1938             }
1939
1940             /**************************
1941              * CALCULATE INTERACTIONS *
1942              **************************/
1943
1944             if (gmx_mm_any_lt(rsq20,rcutoff2))
1945             {
1946
1947             /* REACTION-FIELD ELECTROSTATICS */
1948             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1949
1950             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1951
1952             fscal            = felec;
1953
1954             fscal            = _mm_and_pd(fscal,cutoff_mask);
1955
1956             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1957
1958             /* Calculate temporary vectorial force */
1959             tx               = _mm_mul_pd(fscal,dx20);
1960             ty               = _mm_mul_pd(fscal,dy20);
1961             tz               = _mm_mul_pd(fscal,dz20);
1962
1963             /* Update vectorial force */
1964             fix2             = _mm_add_pd(fix2,tx);
1965             fiy2             = _mm_add_pd(fiy2,ty);
1966             fiz2             = _mm_add_pd(fiz2,tz);
1967
1968             fjx0             = _mm_add_pd(fjx0,tx);
1969             fjy0             = _mm_add_pd(fjy0,ty);
1970             fjz0             = _mm_add_pd(fjz0,tz);
1971
1972             }
1973
1974             /**************************
1975              * CALCULATE INTERACTIONS *
1976              **************************/
1977
1978             if (gmx_mm_any_lt(rsq21,rcutoff2))
1979             {
1980
1981             /* REACTION-FIELD ELECTROSTATICS */
1982             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1983
1984             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1985
1986             fscal            = felec;
1987
1988             fscal            = _mm_and_pd(fscal,cutoff_mask);
1989
1990             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1991
1992             /* Calculate temporary vectorial force */
1993             tx               = _mm_mul_pd(fscal,dx21);
1994             ty               = _mm_mul_pd(fscal,dy21);
1995             tz               = _mm_mul_pd(fscal,dz21);
1996
1997             /* Update vectorial force */
1998             fix2             = _mm_add_pd(fix2,tx);
1999             fiy2             = _mm_add_pd(fiy2,ty);
2000             fiz2             = _mm_add_pd(fiz2,tz);
2001
2002             fjx1             = _mm_add_pd(fjx1,tx);
2003             fjy1             = _mm_add_pd(fjy1,ty);
2004             fjz1             = _mm_add_pd(fjz1,tz);
2005
2006             }
2007
2008             /**************************
2009              * CALCULATE INTERACTIONS *
2010              **************************/
2011
2012             if (gmx_mm_any_lt(rsq22,rcutoff2))
2013             {
2014
2015             /* REACTION-FIELD ELECTROSTATICS */
2016             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2017
2018             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2019
2020             fscal            = felec;
2021
2022             fscal            = _mm_and_pd(fscal,cutoff_mask);
2023
2024             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2025
2026             /* Calculate temporary vectorial force */
2027             tx               = _mm_mul_pd(fscal,dx22);
2028             ty               = _mm_mul_pd(fscal,dy22);
2029             tz               = _mm_mul_pd(fscal,dz22);
2030
2031             /* Update vectorial force */
2032             fix2             = _mm_add_pd(fix2,tx);
2033             fiy2             = _mm_add_pd(fiy2,ty);
2034             fiz2             = _mm_add_pd(fiz2,tz);
2035
2036             fjx2             = _mm_add_pd(fjx2,tx);
2037             fjy2             = _mm_add_pd(fjy2,ty);
2038             fjz2             = _mm_add_pd(fjz2,tz);
2039
2040             }
2041
2042             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2043
2044             /* Inner loop uses 277 flops */
2045         }
2046
2047         /* End of innermost loop */
2048
2049         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2050                                               f+i_coord_offset,fshift+i_shift_offset);
2051
2052         /* Increment number of inner iterations */
2053         inneriter                  += j_index_end - j_index_start;
2054
2055         /* Outer loop uses 18 flops */
2056     }
2057
2058     /* Increment number of outer iterations */
2059     outeriter        += nri;
2060
2061     /* Update outer/inner flops */
2062
2063     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);
2064 }