src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse2_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_VdwLJSw_GeomW3W3_VF_sse2_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          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 112     real             rswitch_scalar,d_scalar;
 113     __m128d          dummy_mask,cutoff_mask;
 114     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 115     __m128d          one     = _mm_set1_pd(1.0);
 116     __m128d          two     = _mm_set1_pd(2.0);
 117     x                = xx[0];
 118     f                = ff[0];
 119
 120     nri              = nlist->nri;
 121     iinr             = nlist->iinr;
 122     jindex           = nlist->jindex;
 123     jjnr             = nlist->jjnr;
 124     shiftidx         = nlist->shift;
 125     gid              = nlist->gid;
 126     shiftvec         = fr->shift_vec[0];
 127     fshift           = fr->fshift[0];
 128     facel            = _mm_set1_pd(fr->epsfac);
 129     charge           = mdatoms->chargeA;
 130     krf              = _mm_set1_pd(fr->ic->k_rf);
 131     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 132     crf              = _mm_set1_pd(fr->ic->c_rf);
 133     nvdwtype         = fr->ntype;
 134     vdwparam         = fr->nbfp;
 135     vdwtype          = mdatoms->typeA;
 136
 137     /* Setup water-specific parameters */
 138     inr              = nlist->iinr[0];
 139     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 140     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 141     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 142     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 143
 144     jq0              = _mm_set1_pd(charge[inr+0]);
 145     jq1              = _mm_set1_pd(charge[inr+1]);
 146     jq2              = _mm_set1_pd(charge[inr+2]);
 147     vdwjidx0A        = 2*vdwtype[inr+0];
 148     qq00             = _mm_mul_pd(iq0,jq0);
 149     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 150     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 151     qq01             = _mm_mul_pd(iq0,jq1);
 152     qq02             = _mm_mul_pd(iq0,jq2);
 153     qq10             = _mm_mul_pd(iq1,jq0);
 154     qq11             = _mm_mul_pd(iq1,jq1);
 155     qq12             = _mm_mul_pd(iq1,jq2);
 156     qq20             = _mm_mul_pd(iq2,jq0);
 157     qq21             = _mm_mul_pd(iq2,jq1);
 158     qq22             = _mm_mul_pd(iq2,jq2);
 159
 160     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 161     rcutoff_scalar   = fr->rcoulomb;
 162     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 163     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 164
 165     rswitch_scalar   = fr->rvdw_switch;
 166     rswitch          = _mm_set1_pd(rswitch_scalar);
 167     /* Setup switch parameters */
 168     d_scalar         = rcutoff_scalar-rswitch_scalar;
 169     d                = _mm_set1_pd(d_scalar);
 170     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 171     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 172     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 173     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 174     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 175     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 176
 177     /* Avoid stupid compiler warnings */
 178     jnrA = jnrB = 0;
 179     j_coord_offsetA = 0;
 180     j_coord_offsetB = 0;
 181
 182     outeriter        = 0;
 183     inneriter        = 0;
 184
 185     /* Start outer loop over neighborlists */
 186     for(iidx=0; iidx<nri; iidx++)
 187     {
 188         /* Load shift vector for this list */
 189         i_shift_offset   = DIM*shiftidx[iidx];
 190
 191         /* Load limits for loop over neighbors */
 192         j_index_start    = jindex[iidx];
 193         j_index_end      = jindex[iidx+1];
 194
 195         /* Get outer coordinate index */
 196         inr              = iinr[iidx];
 197         i_coord_offset   = DIM*inr;
 198
 199         /* Load i particle coords and add shift vector */
 200         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 201                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 202
 203         fix0             = _mm_setzero_pd();
 204         fiy0             = _mm_setzero_pd();
 205         fiz0             = _mm_setzero_pd();
 206         fix1             = _mm_setzero_pd();
 207         fiy1             = _mm_setzero_pd();
 208         fiz1             = _mm_setzero_pd();
 209         fix2             = _mm_setzero_pd();
 210         fiy2             = _mm_setzero_pd();
 211         fiz2             = _mm_setzero_pd();
 212
 213         /* Reset potential sums */
 214         velecsum         = _mm_setzero_pd();
 215         vvdwsum          = _mm_setzero_pd();
 216
 217         /* Start inner kernel loop */
 218         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 219         {
 220
 221             /* Get j neighbor index, and coordinate index */
 222             jnrA             = jjnr[jidx];
 223             jnrB             = jjnr[jidx+1];
 224             j_coord_offsetA  = DIM*jnrA;
 225             j_coord_offsetB  = DIM*jnrB;
 226
 227             /* load j atom coordinates */
 228             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 229                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 230
 231             /* Calculate displacement vector */
 232             dx00             = _mm_sub_pd(ix0,jx0);
 233             dy00             = _mm_sub_pd(iy0,jy0);
 234             dz00             = _mm_sub_pd(iz0,jz0);
 235             dx01             = _mm_sub_pd(ix0,jx1);
 236             dy01             = _mm_sub_pd(iy0,jy1);
 237             dz01             = _mm_sub_pd(iz0,jz1);
 238             dx02             = _mm_sub_pd(ix0,jx2);
 239             dy02             = _mm_sub_pd(iy0,jy2);
 240             dz02             = _mm_sub_pd(iz0,jz2);
 241             dx10             = _mm_sub_pd(ix1,jx0);
 242             dy10             = _mm_sub_pd(iy1,jy0);
 243             dz10             = _mm_sub_pd(iz1,jz0);
 244             dx11             = _mm_sub_pd(ix1,jx1);
 245             dy11             = _mm_sub_pd(iy1,jy1);
 246             dz11             = _mm_sub_pd(iz1,jz1);
 247             dx12             = _mm_sub_pd(ix1,jx2);
 248             dy12             = _mm_sub_pd(iy1,jy2);
 249             dz12             = _mm_sub_pd(iz1,jz2);
 250             dx20             = _mm_sub_pd(ix2,jx0);
 251             dy20             = _mm_sub_pd(iy2,jy0);
 252             dz20             = _mm_sub_pd(iz2,jz0);
 253             dx21             = _mm_sub_pd(ix2,jx1);
 254             dy21             = _mm_sub_pd(iy2,jy1);
 255             dz21             = _mm_sub_pd(iz2,jz1);
 256             dx22             = _mm_sub_pd(ix2,jx2);
 257             dy22             = _mm_sub_pd(iy2,jy2);
 258             dz22             = _mm_sub_pd(iz2,jz2);
 259
 260             /* Calculate squared distance and things based on it */
 261             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 262             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 263             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 264             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 265             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 266             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 267             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 268             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 269             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 270
 271             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 272             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 273             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 274             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 275             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 276             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 277             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 278             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 279             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 280
 281             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 282             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 283             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 284             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 285             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 286             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 287             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 288             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 289             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 290
 291             fjx0             = _mm_setzero_pd();
 292             fjy0             = _mm_setzero_pd();
 293             fjz0             = _mm_setzero_pd();
 294             fjx1             = _mm_setzero_pd();
 295             fjy1             = _mm_setzero_pd();
 296             fjz1             = _mm_setzero_pd();
 297             fjx2             = _mm_setzero_pd();
 298             fjy2             = _mm_setzero_pd();
 299             fjz2             = _mm_setzero_pd();
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             if (gmx_mm_any_lt(rsq00,rcutoff2))
 306             {
 307
 308             r00              = _mm_mul_pd(rsq00,rinv00);
 309
 310             /* REACTION-FIELD ELECTROSTATICS */
 311             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 312             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 313
 314             /* LENNARD-JONES DISPERSION/REPULSION */
 315
 316             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 317             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 318             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 319             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 320             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 321
 322             d                = _mm_sub_pd(r00,rswitch);
 323             d                = _mm_max_pd(d,_mm_setzero_pd());
 324             d2               = _mm_mul_pd(d,d);
 325             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 326
 327             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 328
 329             /* Evaluate switch function */
 330             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 331             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 332             vvdw             = _mm_mul_pd(vvdw,sw);
 333             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 334
 335             /* Update potential sum for this i atom from the interaction with this j atom. */
 336             velec            = _mm_and_pd(velec,cutoff_mask);
 337             velecsum         = _mm_add_pd(velecsum,velec);
 338             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 339             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 340
 341             fscal            = _mm_add_pd(felec,fvdw);
 342
 343             fscal            = _mm_and_pd(fscal,cutoff_mask);
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = _mm_mul_pd(fscal,dx00);
 347             ty               = _mm_mul_pd(fscal,dy00);
 348             tz               = _mm_mul_pd(fscal,dz00);
 349
 350             /* Update vectorial force */
 351             fix0             = _mm_add_pd(fix0,tx);
 352             fiy0             = _mm_add_pd(fiy0,ty);
 353             fiz0             = _mm_add_pd(fiz0,tz);
 354
 355             fjx0             = _mm_add_pd(fjx0,tx);
 356             fjy0             = _mm_add_pd(fjy0,ty);
 357             fjz0             = _mm_add_pd(fjz0,tz);
 358
 359             }
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             if (gmx_mm_any_lt(rsq01,rcutoff2))
 366             {
 367
 368             /* REACTION-FIELD ELECTROSTATICS */
 369             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 370             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 371
 372             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 373
 374             /* Update potential sum for this i atom from the interaction with this j atom. */
 375             velec            = _mm_and_pd(velec,cutoff_mask);
 376             velecsum         = _mm_add_pd(velecsum,velec);
 377
 378             fscal            = felec;
 379
 380             fscal            = _mm_and_pd(fscal,cutoff_mask);
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = _mm_mul_pd(fscal,dx01);
 384             ty               = _mm_mul_pd(fscal,dy01);
 385             tz               = _mm_mul_pd(fscal,dz01);
 386
 387             /* Update vectorial force */
 388             fix0             = _mm_add_pd(fix0,tx);
 389             fiy0             = _mm_add_pd(fiy0,ty);
 390             fiz0             = _mm_add_pd(fiz0,tz);
 391
 392             fjx1             = _mm_add_pd(fjx1,tx);
 393             fjy1             = _mm_add_pd(fjy1,ty);
 394             fjz1             = _mm_add_pd(fjz1,tz);
 395
 396             }
 397
 398             /**************************
 399              * CALCULATE INTERACTIONS *
 400              **************************/
 401
 402             if (gmx_mm_any_lt(rsq02,rcutoff2))
 403             {
 404
 405             /* REACTION-FIELD ELECTROSTATICS */
 406             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 407             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 408
 409             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 410
 411             /* Update potential sum for this i atom from the interaction with this j atom. */
 412             velec            = _mm_and_pd(velec,cutoff_mask);
 413             velecsum         = _mm_add_pd(velecsum,velec);
 414
 415             fscal            = felec;
 416
 417             fscal            = _mm_and_pd(fscal,cutoff_mask);
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = _mm_mul_pd(fscal,dx02);
 421             ty               = _mm_mul_pd(fscal,dy02);
 422             tz               = _mm_mul_pd(fscal,dz02);
 423
 424             /* Update vectorial force */
 425             fix0             = _mm_add_pd(fix0,tx);
 426             fiy0             = _mm_add_pd(fiy0,ty);
 427             fiz0             = _mm_add_pd(fiz0,tz);
 428
 429             fjx2             = _mm_add_pd(fjx2,tx);
 430             fjy2             = _mm_add_pd(fjy2,ty);
 431             fjz2             = _mm_add_pd(fjz2,tz);
 432
 433             }
 434
 435             /**************************
 436              * CALCULATE INTERACTIONS *
 437              **************************/
 438
 439             if (gmx_mm_any_lt(rsq10,rcutoff2))
 440             {
 441
 442             /* REACTION-FIELD ELECTROSTATICS */
 443             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 444             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 445
 446             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 447
 448             /* Update potential sum for this i atom from the interaction with this j atom. */
 449             velec            = _mm_and_pd(velec,cutoff_mask);
 450             velecsum         = _mm_add_pd(velecsum,velec);
 451
 452             fscal            = felec;
 453
 454             fscal            = _mm_and_pd(fscal,cutoff_mask);
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = _mm_mul_pd(fscal,dx10);
 458             ty               = _mm_mul_pd(fscal,dy10);
 459             tz               = _mm_mul_pd(fscal,dz10);
 460
 461             /* Update vectorial force */
 462             fix1             = _mm_add_pd(fix1,tx);
 463             fiy1             = _mm_add_pd(fiy1,ty);
 464             fiz1             = _mm_add_pd(fiz1,tz);
 465
 466             fjx0             = _mm_add_pd(fjx0,tx);
 467             fjy0             = _mm_add_pd(fjy0,ty);
 468             fjz0             = _mm_add_pd(fjz0,tz);
 469
 470             }
 471
 472             /**************************
 473              * CALCULATE INTERACTIONS *
 474              **************************/
 475
 476             if (gmx_mm_any_lt(rsq11,rcutoff2))
 477             {
 478
 479             /* REACTION-FIELD ELECTROSTATICS */
 480             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 481             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 482
 483             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 484
 485             /* Update potential sum for this i atom from the interaction with this j atom. */
 486             velec            = _mm_and_pd(velec,cutoff_mask);
 487             velecsum         = _mm_add_pd(velecsum,velec);
 488
 489             fscal            = felec;
 490
 491             fscal            = _mm_and_pd(fscal,cutoff_mask);
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = _mm_mul_pd(fscal,dx11);
 495             ty               = _mm_mul_pd(fscal,dy11);
 496             tz               = _mm_mul_pd(fscal,dz11);
 497
 498             /* Update vectorial force */
 499             fix1             = _mm_add_pd(fix1,tx);
 500             fiy1             = _mm_add_pd(fiy1,ty);
 501             fiz1             = _mm_add_pd(fiz1,tz);
 502
 503             fjx1             = _mm_add_pd(fjx1,tx);
 504             fjy1             = _mm_add_pd(fjy1,ty);
 505             fjz1             = _mm_add_pd(fjz1,tz);
 506
 507             }
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             if (gmx_mm_any_lt(rsq12,rcutoff2))
 514             {
 515
 516             /* REACTION-FIELD ELECTROSTATICS */
 517             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 518             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 519
 520             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velec            = _mm_and_pd(velec,cutoff_mask);
 524             velecsum         = _mm_add_pd(velecsum,velec);
 525
 526             fscal            = felec;
 527
 528             fscal            = _mm_and_pd(fscal,cutoff_mask);
 529
 530             /* Calculate temporary vectorial force */
 531             tx               = _mm_mul_pd(fscal,dx12);
 532             ty               = _mm_mul_pd(fscal,dy12);
 533             tz               = _mm_mul_pd(fscal,dz12);
 534
 535             /* Update vectorial force */
 536             fix1             = _mm_add_pd(fix1,tx);
 537             fiy1             = _mm_add_pd(fiy1,ty);
 538             fiz1             = _mm_add_pd(fiz1,tz);
 539
 540             fjx2             = _mm_add_pd(fjx2,tx);
 541             fjy2             = _mm_add_pd(fjy2,ty);
 542             fjz2             = _mm_add_pd(fjz2,tz);
 543
 544             }
 545
 546             /**************************
 547              * CALCULATE INTERACTIONS *
 548              **************************/
 549
 550             if (gmx_mm_any_lt(rsq20,rcutoff2))
 551             {
 552
 553             /* REACTION-FIELD ELECTROSTATICS */
 554             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 555             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 556
 557             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 558
 559             /* Update potential sum for this i atom from the interaction with this j atom. */
 560             velec            = _mm_and_pd(velec,cutoff_mask);
 561             velecsum         = _mm_add_pd(velecsum,velec);
 562
 563             fscal            = felec;
 564
 565             fscal            = _mm_and_pd(fscal,cutoff_mask);
 566
 567             /* Calculate temporary vectorial force */
 568             tx               = _mm_mul_pd(fscal,dx20);
 569             ty               = _mm_mul_pd(fscal,dy20);
 570             tz               = _mm_mul_pd(fscal,dz20);
 571
 572             /* Update vectorial force */
 573             fix2             = _mm_add_pd(fix2,tx);
 574             fiy2             = _mm_add_pd(fiy2,ty);
 575             fiz2             = _mm_add_pd(fiz2,tz);
 576
 577             fjx0             = _mm_add_pd(fjx0,tx);
 578             fjy0             = _mm_add_pd(fjy0,ty);
 579             fjz0             = _mm_add_pd(fjz0,tz);
 580
 581             }
 582
 583             /**************************
 584              * CALCULATE INTERACTIONS *
 585              **************************/
 586
 587             if (gmx_mm_any_lt(rsq21,rcutoff2))
 588             {
 589
 590             /* REACTION-FIELD ELECTROSTATICS */
 591             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 592             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 593
 594             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 595
 596             /* Update potential sum for this i atom from the interaction with this j atom. */
 597             velec            = _mm_and_pd(velec,cutoff_mask);
 598             velecsum         = _mm_add_pd(velecsum,velec);
 599
 600             fscal            = felec;
 601
 602             fscal            = _mm_and_pd(fscal,cutoff_mask);
 603
 604             /* Calculate temporary vectorial force */
 605             tx               = _mm_mul_pd(fscal,dx21);
 606             ty               = _mm_mul_pd(fscal,dy21);
 607             tz               = _mm_mul_pd(fscal,dz21);
 608
 609             /* Update vectorial force */
 610             fix2             = _mm_add_pd(fix2,tx);
 611             fiy2             = _mm_add_pd(fiy2,ty);
 612             fiz2             = _mm_add_pd(fiz2,tz);
 613
 614             fjx1             = _mm_add_pd(fjx1,tx);
 615             fjy1             = _mm_add_pd(fjy1,ty);
 616             fjz1             = _mm_add_pd(fjz1,tz);
 617
 618             }
 619
 620             /**************************
 621              * CALCULATE INTERACTIONS *
 622              **************************/
 623
 624             if (gmx_mm_any_lt(rsq22,rcutoff2))
 625             {
 626
 627             /* REACTION-FIELD ELECTROSTATICS */
 628             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 629             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 630
 631             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 632
 633             /* Update potential sum for this i atom from the interaction with this j atom. */
 634             velec            = _mm_and_pd(velec,cutoff_mask);
 635             velecsum         = _mm_add_pd(velecsum,velec);
 636
 637             fscal            = felec;
 638
 639             fscal            = _mm_and_pd(fscal,cutoff_mask);
 640
 641             /* Calculate temporary vectorial force */
 642             tx               = _mm_mul_pd(fscal,dx22);
 643             ty               = _mm_mul_pd(fscal,dy22);
 644             tz               = _mm_mul_pd(fscal,dz22);
 645
 646             /* Update vectorial force */
 647             fix2             = _mm_add_pd(fix2,tx);
 648             fiy2             = _mm_add_pd(fiy2,ty);
 649             fiz2             = _mm_add_pd(fiz2,tz);
 650
 651             fjx2             = _mm_add_pd(fjx2,tx);
 652             fjy2             = _mm_add_pd(fjy2,ty);
 653             fjz2             = _mm_add_pd(fjz2,tz);
 654
 655             }
 656
 657             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 658
 659             /* Inner loop uses 358 flops */
 660         }
 661
 662         if(jidx<j_index_end)
 663         {
 664
 665             jnrA             = jjnr[jidx];
 666             j_coord_offsetA  = DIM*jnrA;
 667
 668             /* load j atom coordinates */
 669             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 670                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 671
 672             /* Calculate displacement vector */
 673             dx00             = _mm_sub_pd(ix0,jx0);
 674             dy00             = _mm_sub_pd(iy0,jy0);
 675             dz00             = _mm_sub_pd(iz0,jz0);
 676             dx01             = _mm_sub_pd(ix0,jx1);
 677             dy01             = _mm_sub_pd(iy0,jy1);
 678             dz01             = _mm_sub_pd(iz0,jz1);
 679             dx02             = _mm_sub_pd(ix0,jx2);
 680             dy02             = _mm_sub_pd(iy0,jy2);
 681             dz02             = _mm_sub_pd(iz0,jz2);
 682             dx10             = _mm_sub_pd(ix1,jx0);
 683             dy10             = _mm_sub_pd(iy1,jy0);
 684             dz10             = _mm_sub_pd(iz1,jz0);
 685             dx11             = _mm_sub_pd(ix1,jx1);
 686             dy11             = _mm_sub_pd(iy1,jy1);
 687             dz11             = _mm_sub_pd(iz1,jz1);
 688             dx12             = _mm_sub_pd(ix1,jx2);
 689             dy12             = _mm_sub_pd(iy1,jy2);
 690             dz12             = _mm_sub_pd(iz1,jz2);
 691             dx20             = _mm_sub_pd(ix2,jx0);
 692             dy20             = _mm_sub_pd(iy2,jy0);
 693             dz20             = _mm_sub_pd(iz2,jz0);
 694             dx21             = _mm_sub_pd(ix2,jx1);
 695             dy21             = _mm_sub_pd(iy2,jy1);
 696             dz21             = _mm_sub_pd(iz2,jz1);
 697             dx22             = _mm_sub_pd(ix2,jx2);
 698             dy22             = _mm_sub_pd(iy2,jy2);
 699             dz22             = _mm_sub_pd(iz2,jz2);
 700
 701             /* Calculate squared distance and things based on it */
 702             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 703             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 704             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 705             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 706             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 707             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 708             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 709             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 710             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 711
 712             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 713             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 714             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 715             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 716             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 717             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 718             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 719             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 720             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 721
 722             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 723             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 724             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 725             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 726             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 727             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 728             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 729             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 730             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 731
 732             fjx0             = _mm_setzero_pd();
 733             fjy0             = _mm_setzero_pd();
 734             fjz0             = _mm_setzero_pd();
 735             fjx1             = _mm_setzero_pd();
 736             fjy1             = _mm_setzero_pd();
 737             fjz1             = _mm_setzero_pd();
 738             fjx2             = _mm_setzero_pd();
 739             fjy2             = _mm_setzero_pd();
 740             fjz2             = _mm_setzero_pd();
 741
 742             /**************************
 743              * CALCULATE INTERACTIONS *
 744              **************************/
 745
 746             if (gmx_mm_any_lt(rsq00,rcutoff2))
 747             {
 748
 749             r00              = _mm_mul_pd(rsq00,rinv00);
 750
 751             /* REACTION-FIELD ELECTROSTATICS */
 752             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 753             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 754
 755             /* LENNARD-JONES DISPERSION/REPULSION */
 756
 757             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 758             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 759             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 760             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 761             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 762
 763             d                = _mm_sub_pd(r00,rswitch);
 764             d                = _mm_max_pd(d,_mm_setzero_pd());
 765             d2               = _mm_mul_pd(d,d);
 766             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 767
 768             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 769
 770             /* Evaluate switch function */
 771             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 772             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 773             vvdw             = _mm_mul_pd(vvdw,sw);
 774             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 775
 776             /* Update potential sum for this i atom from the interaction with this j atom. */
 777             velec            = _mm_and_pd(velec,cutoff_mask);
 778             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 779             velecsum         = _mm_add_pd(velecsum,velec);
 780             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 781             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 782             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 783
 784             fscal            = _mm_add_pd(felec,fvdw);
 785
 786             fscal            = _mm_and_pd(fscal,cutoff_mask);
 787
 788             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 789
 790             /* Calculate temporary vectorial force */
 791             tx               = _mm_mul_pd(fscal,dx00);
 792             ty               = _mm_mul_pd(fscal,dy00);
 793             tz               = _mm_mul_pd(fscal,dz00);
 794
 795             /* Update vectorial force */
 796             fix0             = _mm_add_pd(fix0,tx);
 797             fiy0             = _mm_add_pd(fiy0,ty);
 798             fiz0             = _mm_add_pd(fiz0,tz);
 799
 800             fjx0             = _mm_add_pd(fjx0,tx);
 801             fjy0             = _mm_add_pd(fjy0,ty);
 802             fjz0             = _mm_add_pd(fjz0,tz);
 803
 804             }
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             if (gmx_mm_any_lt(rsq01,rcutoff2))
 811             {
 812
 813             /* REACTION-FIELD ELECTROSTATICS */
 814             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 815             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 816
 817             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 818
 819             /* Update potential sum for this i atom from the interaction with this j atom. */
 820             velec            = _mm_and_pd(velec,cutoff_mask);
 821             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 822             velecsum         = _mm_add_pd(velecsum,velec);
 823
 824             fscal            = felec;
 825
 826             fscal            = _mm_and_pd(fscal,cutoff_mask);
 827
 828             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 829
 830             /* Calculate temporary vectorial force */
 831             tx               = _mm_mul_pd(fscal,dx01);
 832             ty               = _mm_mul_pd(fscal,dy01);
 833             tz               = _mm_mul_pd(fscal,dz01);
 834
 835             /* Update vectorial force */
 836             fix0             = _mm_add_pd(fix0,tx);
 837             fiy0             = _mm_add_pd(fiy0,ty);
 838             fiz0             = _mm_add_pd(fiz0,tz);
 839
 840             fjx1             = _mm_add_pd(fjx1,tx);
 841             fjy1             = _mm_add_pd(fjy1,ty);
 842             fjz1             = _mm_add_pd(fjz1,tz);
 843
 844             }
 845
 846             /**************************
 847              * CALCULATE INTERACTIONS *
 848              **************************/
 849
 850             if (gmx_mm_any_lt(rsq02,rcutoff2))
 851             {
 852
 853             /* REACTION-FIELD ELECTROSTATICS */
 854             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 855             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 856
 857             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 858
 859             /* Update potential sum for this i atom from the interaction with this j atom. */
 860             velec            = _mm_and_pd(velec,cutoff_mask);
 861             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 862             velecsum         = _mm_add_pd(velecsum,velec);
 863
 864             fscal            = felec;
 865
 866             fscal            = _mm_and_pd(fscal,cutoff_mask);
 867
 868             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 869
 870             /* Calculate temporary vectorial force */
 871             tx               = _mm_mul_pd(fscal,dx02);
 872             ty               = _mm_mul_pd(fscal,dy02);
 873             tz               = _mm_mul_pd(fscal,dz02);
 874
 875             /* Update vectorial force */
 876             fix0             = _mm_add_pd(fix0,tx);
 877             fiy0             = _mm_add_pd(fiy0,ty);
 878             fiz0             = _mm_add_pd(fiz0,tz);
 879
 880             fjx2             = _mm_add_pd(fjx2,tx);
 881             fjy2             = _mm_add_pd(fjy2,ty);
 882             fjz2             = _mm_add_pd(fjz2,tz);
 883
 884             }
 885
 886             /**************************
 887              * CALCULATE INTERACTIONS *
 888              **************************/
 889
 890             if (gmx_mm_any_lt(rsq10,rcutoff2))
 891             {
 892
 893             /* REACTION-FIELD ELECTROSTATICS */
 894             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 895             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 896
 897             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 898
 899             /* Update potential sum for this i atom from the interaction with this j atom. */
 900             velec            = _mm_and_pd(velec,cutoff_mask);
 901             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 902             velecsum         = _mm_add_pd(velecsum,velec);
 903
 904             fscal            = felec;
 905
 906             fscal            = _mm_and_pd(fscal,cutoff_mask);
 907
 908             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 909
 910             /* Calculate temporary vectorial force */
 911             tx               = _mm_mul_pd(fscal,dx10);
 912             ty               = _mm_mul_pd(fscal,dy10);
 913             tz               = _mm_mul_pd(fscal,dz10);
 914
 915             /* Update vectorial force */
 916             fix1             = _mm_add_pd(fix1,tx);
 917             fiy1             = _mm_add_pd(fiy1,ty);
 918             fiz1             = _mm_add_pd(fiz1,tz);
 919
 920             fjx0             = _mm_add_pd(fjx0,tx);
 921             fjy0             = _mm_add_pd(fjy0,ty);
 922             fjz0             = _mm_add_pd(fjz0,tz);
 923
 924             }
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             if (gmx_mm_any_lt(rsq11,rcutoff2))
 931             {
 932
 933             /* REACTION-FIELD ELECTROSTATICS */
 934             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 935             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 936
 937             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 938
 939             /* Update potential sum for this i atom from the interaction with this j atom. */
 940             velec            = _mm_and_pd(velec,cutoff_mask);
 941             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 942             velecsum         = _mm_add_pd(velecsum,velec);
 943
 944             fscal            = felec;
 945
 946             fscal            = _mm_and_pd(fscal,cutoff_mask);
 947
 948             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 949
 950             /* Calculate temporary vectorial force */
 951             tx               = _mm_mul_pd(fscal,dx11);
 952             ty               = _mm_mul_pd(fscal,dy11);
 953             tz               = _mm_mul_pd(fscal,dz11);
 954
 955             /* Update vectorial force */
 956             fix1             = _mm_add_pd(fix1,tx);
 957             fiy1             = _mm_add_pd(fiy1,ty);
 958             fiz1             = _mm_add_pd(fiz1,tz);
 959
 960             fjx1             = _mm_add_pd(fjx1,tx);
 961             fjy1             = _mm_add_pd(fjy1,ty);
 962             fjz1             = _mm_add_pd(fjz1,tz);
 963
 964             }
 965
 966             /**************************
 967              * CALCULATE INTERACTIONS *
 968              **************************/
 969
 970             if (gmx_mm_any_lt(rsq12,rcutoff2))
 971             {
 972
 973             /* REACTION-FIELD ELECTROSTATICS */
 974             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 975             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 976
 977             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 978
 979             /* Update potential sum for this i atom from the interaction with this j atom. */
 980             velec            = _mm_and_pd(velec,cutoff_mask);
 981             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 982             velecsum         = _mm_add_pd(velecsum,velec);
 983
 984             fscal            = felec;
 985
 986             fscal            = _mm_and_pd(fscal,cutoff_mask);
 987
 988             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 989
 990             /* Calculate temporary vectorial force */
 991             tx               = _mm_mul_pd(fscal,dx12);
 992             ty               = _mm_mul_pd(fscal,dy12);
 993             tz               = _mm_mul_pd(fscal,dz12);
 994
 995             /* Update vectorial force */
 996             fix1             = _mm_add_pd(fix1,tx);
 997             fiy1             = _mm_add_pd(fiy1,ty);
 998             fiz1             = _mm_add_pd(fiz1,tz);
 999
1000             fjx2             = _mm_add_pd(fjx2,tx);
1001             fjy2             = _mm_add_pd(fjy2,ty);
1002             fjz2             = _mm_add_pd(fjz2,tz);
1003
1004             }
1005
1006             /**************************
1007              * CALCULATE INTERACTIONS *
1008              **************************/
1009
1010             if (gmx_mm_any_lt(rsq20,rcutoff2))
1011             {
1012
1013             /* REACTION-FIELD ELECTROSTATICS */
1014             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
1015             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1016
1017             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1018
1019             /* Update potential sum for this i atom from the interaction with this j atom. */
1020             velec            = _mm_and_pd(velec,cutoff_mask);
1021             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1022             velecsum         = _mm_add_pd(velecsum,velec);
1023
1024             fscal            = felec;
1025
1026             fscal            = _mm_and_pd(fscal,cutoff_mask);
1027
1028             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1029
1030             /* Calculate temporary vectorial force */
1031             tx               = _mm_mul_pd(fscal,dx20);
1032             ty               = _mm_mul_pd(fscal,dy20);
1033             tz               = _mm_mul_pd(fscal,dz20);
1034
1035             /* Update vectorial force */
1036             fix2             = _mm_add_pd(fix2,tx);
1037             fiy2             = _mm_add_pd(fiy2,ty);
1038             fiz2             = _mm_add_pd(fiz2,tz);
1039
1040             fjx0             = _mm_add_pd(fjx0,tx);
1041             fjy0             = _mm_add_pd(fjy0,ty);
1042             fjz0             = _mm_add_pd(fjz0,tz);
1043
1044             }
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             if (gmx_mm_any_lt(rsq21,rcutoff2))
1051             {
1052
1053             /* REACTION-FIELD ELECTROSTATICS */
1054             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1055             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1056
1057             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1058
1059             /* Update potential sum for this i atom from the interaction with this j atom. */
1060             velec            = _mm_and_pd(velec,cutoff_mask);
1061             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1062             velecsum         = _mm_add_pd(velecsum,velec);
1063
1064             fscal            = felec;
1065
1066             fscal            = _mm_and_pd(fscal,cutoff_mask);
1067
1068             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1069
1070             /* Calculate temporary vectorial force */
1071             tx               = _mm_mul_pd(fscal,dx21);
1072             ty               = _mm_mul_pd(fscal,dy21);
1073             tz               = _mm_mul_pd(fscal,dz21);
1074
1075             /* Update vectorial force */
1076             fix2             = _mm_add_pd(fix2,tx);
1077             fiy2             = _mm_add_pd(fiy2,ty);
1078             fiz2             = _mm_add_pd(fiz2,tz);
1079
1080             fjx1             = _mm_add_pd(fjx1,tx);
1081             fjy1             = _mm_add_pd(fjy1,ty);
1082             fjz1             = _mm_add_pd(fjz1,tz);
1083
1084             }
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             if (gmx_mm_any_lt(rsq22,rcutoff2))
1091             {
1092
1093             /* REACTION-FIELD ELECTROSTATICS */
1094             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1095             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1096
1097             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1098
1099             /* Update potential sum for this i atom from the interaction with this j atom. */
1100             velec            = _mm_and_pd(velec,cutoff_mask);
1101             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1102             velecsum         = _mm_add_pd(velecsum,velec);
1103
1104             fscal            = felec;
1105
1106             fscal            = _mm_and_pd(fscal,cutoff_mask);
1107
1108             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1109
1110             /* Calculate temporary vectorial force */
1111             tx               = _mm_mul_pd(fscal,dx22);
1112             ty               = _mm_mul_pd(fscal,dy22);
1113             tz               = _mm_mul_pd(fscal,dz22);
1114
1115             /* Update vectorial force */
1116             fix2             = _mm_add_pd(fix2,tx);
1117             fiy2             = _mm_add_pd(fiy2,ty);
1118             fiz2             = _mm_add_pd(fiz2,tz);
1119
1120             fjx2             = _mm_add_pd(fjx2,tx);
1121             fjy2             = _mm_add_pd(fjy2,ty);
1122             fjz2             = _mm_add_pd(fjz2,tz);
1123
1124             }
1125
1126             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1127
1128             /* Inner loop uses 358 flops */
1129         }
1130
1131         /* End of innermost loop */
1132
1133         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1134                                               f+i_coord_offset,fshift+i_shift_offset);
1135
1136         ggid                        = gid[iidx];
1137         /* Update potential energies */
1138         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1139         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1140
1141         /* Increment number of inner iterations */
1142         inneriter                  += j_index_end - j_index_start;
1143
1144         /* Outer loop uses 20 flops */
1145     }
1146
1147     /* Increment number of outer iterations */
1148     outeriter        += nri;
1149
1150     /* Update outer/inner flops */
1151
1152     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*358);
1153 }
1154 /*
1155  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse2_double
1156  * Electrostatics interaction: ReactionField
1157  * VdW interaction:            LennardJones
1158  * Geometry:                   Water3-Water3
1159  * Calculate force/pot:        Force
1160  */
1161 void
1162 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse2_double
1163                     (t_nblist                    * gmx_restrict       nlist,
1164                      rvec                        * gmx_restrict          xx,
1165                      rvec                        * gmx_restrict          ff,
1166                      t_forcerec                  * gmx_restrict          fr,
1167                      t_mdatoms                   * gmx_restrict     mdatoms,
1168                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1169                      t_nrnb                      * gmx_restrict        nrnb)
1170 {
1171     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1172      * just 0 for non-waters.
1173      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1174      * jnr indices corresponding to data put in the four positions in the SIMD register.
1175      */
1176     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1177     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1178     int              jnrA,jnrB;
1179     int              j_coord_offsetA,j_coord_offsetB;
1180     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1181     real             rcutoff_scalar;
1182     real             *shiftvec,*fshift,*x,*f;
1183     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1184     int              vdwioffset0;
1185     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1186     int              vdwioffset1;
1187     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1188     int              vdwioffset2;
1189     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1190     int              vdwjidx0A,vdwjidx0B;
1191     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1192     int              vdwjidx1A,vdwjidx1B;
1193     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1194     int              vdwjidx2A,vdwjidx2B;
1195     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1196     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1197     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1198     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1199     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1200     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1201     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1202     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1203     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1204     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1205     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1206     real             *charge;
1207     int              nvdwtype;
1208     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1209     int              *vdwtype;
1210     real             *vdwparam;
1211     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1212     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1213     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1214     real             rswitch_scalar,d_scalar;
1215     __m128d          dummy_mask,cutoff_mask;
1216     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1217     __m128d          one     = _mm_set1_pd(1.0);
1218     __m128d          two     = _mm_set1_pd(2.0);
1219     x                = xx[0];
1220     f                = ff[0];
1221
1222     nri              = nlist->nri;
1223     iinr             = nlist->iinr;
1224     jindex           = nlist->jindex;
1225     jjnr             = nlist->jjnr;
1226     shiftidx         = nlist->shift;
1227     gid              = nlist->gid;
1228     shiftvec         = fr->shift_vec[0];
1229     fshift           = fr->fshift[0];
1230     facel            = _mm_set1_pd(fr->epsfac);
1231     charge           = mdatoms->chargeA;
1232     krf              = _mm_set1_pd(fr->ic->k_rf);
1233     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1234     crf              = _mm_set1_pd(fr->ic->c_rf);
1235     nvdwtype         = fr->ntype;
1236     vdwparam         = fr->nbfp;
1237     vdwtype          = mdatoms->typeA;
1238
1239     /* Setup water-specific parameters */
1240     inr              = nlist->iinr[0];
1241     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1242     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1243     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1244     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1245
1246     jq0              = _mm_set1_pd(charge[inr+0]);
1247     jq1              = _mm_set1_pd(charge[inr+1]);
1248     jq2              = _mm_set1_pd(charge[inr+2]);
1249     vdwjidx0A        = 2*vdwtype[inr+0];
1250     qq00             = _mm_mul_pd(iq0,jq0);
1251     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1252     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1253     qq01             = _mm_mul_pd(iq0,jq1);
1254     qq02             = _mm_mul_pd(iq0,jq2);
1255     qq10             = _mm_mul_pd(iq1,jq0);
1256     qq11             = _mm_mul_pd(iq1,jq1);
1257     qq12             = _mm_mul_pd(iq1,jq2);
1258     qq20             = _mm_mul_pd(iq2,jq0);
1259     qq21             = _mm_mul_pd(iq2,jq1);
1260     qq22             = _mm_mul_pd(iq2,jq2);
1261
1262     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1263     rcutoff_scalar   = fr->rcoulomb;
1264     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1265     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1266
1267     rswitch_scalar   = fr->rvdw_switch;
1268     rswitch          = _mm_set1_pd(rswitch_scalar);
1269     /* Setup switch parameters */
1270     d_scalar         = rcutoff_scalar-rswitch_scalar;
1271     d                = _mm_set1_pd(d_scalar);
1272     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1273     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1274     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1275     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1276     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1277     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1278
1279     /* Avoid stupid compiler warnings */
1280     jnrA = jnrB = 0;
1281     j_coord_offsetA = 0;
1282     j_coord_offsetB = 0;
1283
1284     outeriter        = 0;
1285     inneriter        = 0;
1286
1287     /* Start outer loop over neighborlists */
1288     for(iidx=0; iidx<nri; iidx++)
1289     {
1290         /* Load shift vector for this list */
1291         i_shift_offset   = DIM*shiftidx[iidx];
1292
1293         /* Load limits for loop over neighbors */
1294         j_index_start    = jindex[iidx];
1295         j_index_end      = jindex[iidx+1];
1296
1297         /* Get outer coordinate index */
1298         inr              = iinr[iidx];
1299         i_coord_offset   = DIM*inr;
1300
1301         /* Load i particle coords and add shift vector */
1302         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1303                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1304
1305         fix0             = _mm_setzero_pd();
1306         fiy0             = _mm_setzero_pd();
1307         fiz0             = _mm_setzero_pd();
1308         fix1             = _mm_setzero_pd();
1309         fiy1             = _mm_setzero_pd();
1310         fiz1             = _mm_setzero_pd();
1311         fix2             = _mm_setzero_pd();
1312         fiy2             = _mm_setzero_pd();
1313         fiz2             = _mm_setzero_pd();
1314
1315         /* Start inner kernel loop */
1316         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1317         {
1318
1319             /* Get j neighbor index, and coordinate index */
1320             jnrA             = jjnr[jidx];
1321             jnrB             = jjnr[jidx+1];
1322             j_coord_offsetA  = DIM*jnrA;
1323             j_coord_offsetB  = DIM*jnrB;
1324
1325             /* load j atom coordinates */
1326             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1327                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1328
1329             /* Calculate displacement vector */
1330             dx00             = _mm_sub_pd(ix0,jx0);
1331             dy00             = _mm_sub_pd(iy0,jy0);
1332             dz00             = _mm_sub_pd(iz0,jz0);
1333             dx01             = _mm_sub_pd(ix0,jx1);
1334             dy01             = _mm_sub_pd(iy0,jy1);
1335             dz01             = _mm_sub_pd(iz0,jz1);
1336             dx02             = _mm_sub_pd(ix0,jx2);
1337             dy02             = _mm_sub_pd(iy0,jy2);
1338             dz02             = _mm_sub_pd(iz0,jz2);
1339             dx10             = _mm_sub_pd(ix1,jx0);
1340             dy10             = _mm_sub_pd(iy1,jy0);
1341             dz10             = _mm_sub_pd(iz1,jz0);
1342             dx11             = _mm_sub_pd(ix1,jx1);
1343             dy11             = _mm_sub_pd(iy1,jy1);
1344             dz11             = _mm_sub_pd(iz1,jz1);
1345             dx12             = _mm_sub_pd(ix1,jx2);
1346             dy12             = _mm_sub_pd(iy1,jy2);
1347             dz12             = _mm_sub_pd(iz1,jz2);
1348             dx20             = _mm_sub_pd(ix2,jx0);
1349             dy20             = _mm_sub_pd(iy2,jy0);
1350             dz20             = _mm_sub_pd(iz2,jz0);
1351             dx21             = _mm_sub_pd(ix2,jx1);
1352             dy21             = _mm_sub_pd(iy2,jy1);
1353             dz21             = _mm_sub_pd(iz2,jz1);
1354             dx22             = _mm_sub_pd(ix2,jx2);
1355             dy22             = _mm_sub_pd(iy2,jy2);
1356             dz22             = _mm_sub_pd(iz2,jz2);
1357
1358             /* Calculate squared distance and things based on it */
1359             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1360             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1361             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1362             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1363             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1364             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1365             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1366             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1367             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1368
1369             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1370             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1371             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1372             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1373             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1374             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1375             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1376             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1377             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1378
1379             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1380             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1381             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1382             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1383             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1384             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1385             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1386             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1387             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1388
1389             fjx0             = _mm_setzero_pd();
1390             fjy0             = _mm_setzero_pd();
1391             fjz0             = _mm_setzero_pd();
1392             fjx1             = _mm_setzero_pd();
1393             fjy1             = _mm_setzero_pd();
1394             fjz1             = _mm_setzero_pd();
1395             fjx2             = _mm_setzero_pd();
1396             fjy2             = _mm_setzero_pd();
1397             fjz2             = _mm_setzero_pd();
1398
1399             /**************************
1400              * CALCULATE INTERACTIONS *
1401              **************************/
1402
1403             if (gmx_mm_any_lt(rsq00,rcutoff2))
1404             {
1405
1406             r00              = _mm_mul_pd(rsq00,rinv00);
1407
1408             /* REACTION-FIELD ELECTROSTATICS */
1409             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1410
1411             /* LENNARD-JONES DISPERSION/REPULSION */
1412
1413             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1414             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1415             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1416             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1417             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1418
1419             d                = _mm_sub_pd(r00,rswitch);
1420             d                = _mm_max_pd(d,_mm_setzero_pd());
1421             d2               = _mm_mul_pd(d,d);
1422             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1423
1424             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1425
1426             /* Evaluate switch function */
1427             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1428             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1429             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1430
1431             fscal            = _mm_add_pd(felec,fvdw);
1432
1433             fscal            = _mm_and_pd(fscal,cutoff_mask);
1434
1435             /* Calculate temporary vectorial force */
1436             tx               = _mm_mul_pd(fscal,dx00);
1437             ty               = _mm_mul_pd(fscal,dy00);
1438             tz               = _mm_mul_pd(fscal,dz00);
1439
1440             /* Update vectorial force */
1441             fix0             = _mm_add_pd(fix0,tx);
1442             fiy0             = _mm_add_pd(fiy0,ty);
1443             fiz0             = _mm_add_pd(fiz0,tz);
1444
1445             fjx0             = _mm_add_pd(fjx0,tx);
1446             fjy0             = _mm_add_pd(fjy0,ty);
1447             fjz0             = _mm_add_pd(fjz0,tz);
1448
1449             }
1450
1451             /**************************
1452              * CALCULATE INTERACTIONS *
1453              **************************/
1454
1455             if (gmx_mm_any_lt(rsq01,rcutoff2))
1456             {
1457
1458             /* REACTION-FIELD ELECTROSTATICS */
1459             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1460
1461             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1462
1463             fscal            = felec;
1464
1465             fscal            = _mm_and_pd(fscal,cutoff_mask);
1466
1467             /* Calculate temporary vectorial force */
1468             tx               = _mm_mul_pd(fscal,dx01);
1469             ty               = _mm_mul_pd(fscal,dy01);
1470             tz               = _mm_mul_pd(fscal,dz01);
1471
1472             /* Update vectorial force */
1473             fix0             = _mm_add_pd(fix0,tx);
1474             fiy0             = _mm_add_pd(fiy0,ty);
1475             fiz0             = _mm_add_pd(fiz0,tz);
1476
1477             fjx1             = _mm_add_pd(fjx1,tx);
1478             fjy1             = _mm_add_pd(fjy1,ty);
1479             fjz1             = _mm_add_pd(fjz1,tz);
1480
1481             }
1482
1483             /**************************
1484              * CALCULATE INTERACTIONS *
1485              **************************/
1486
1487             if (gmx_mm_any_lt(rsq02,rcutoff2))
1488             {
1489
1490             /* REACTION-FIELD ELECTROSTATICS */
1491             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1492
1493             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1494
1495             fscal            = felec;
1496
1497             fscal            = _mm_and_pd(fscal,cutoff_mask);
1498
1499             /* Calculate temporary vectorial force */
1500             tx               = _mm_mul_pd(fscal,dx02);
1501             ty               = _mm_mul_pd(fscal,dy02);
1502             tz               = _mm_mul_pd(fscal,dz02);
1503
1504             /* Update vectorial force */
1505             fix0             = _mm_add_pd(fix0,tx);
1506             fiy0             = _mm_add_pd(fiy0,ty);
1507             fiz0             = _mm_add_pd(fiz0,tz);
1508
1509             fjx2             = _mm_add_pd(fjx2,tx);
1510             fjy2             = _mm_add_pd(fjy2,ty);
1511             fjz2             = _mm_add_pd(fjz2,tz);
1512
1513             }
1514
1515             /**************************
1516              * CALCULATE INTERACTIONS *
1517              **************************/
1518
1519             if (gmx_mm_any_lt(rsq10,rcutoff2))
1520             {
1521
1522             /* REACTION-FIELD ELECTROSTATICS */
1523             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1524
1525             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1526
1527             fscal            = felec;
1528
1529             fscal            = _mm_and_pd(fscal,cutoff_mask);
1530
1531             /* Calculate temporary vectorial force */
1532             tx               = _mm_mul_pd(fscal,dx10);
1533             ty               = _mm_mul_pd(fscal,dy10);
1534             tz               = _mm_mul_pd(fscal,dz10);
1535
1536             /* Update vectorial force */
1537             fix1             = _mm_add_pd(fix1,tx);
1538             fiy1             = _mm_add_pd(fiy1,ty);
1539             fiz1             = _mm_add_pd(fiz1,tz);
1540
1541             fjx0             = _mm_add_pd(fjx0,tx);
1542             fjy0             = _mm_add_pd(fjy0,ty);
1543             fjz0             = _mm_add_pd(fjz0,tz);
1544
1545             }
1546
1547             /**************************
1548              * CALCULATE INTERACTIONS *
1549              **************************/
1550
1551             if (gmx_mm_any_lt(rsq11,rcutoff2))
1552             {
1553
1554             /* REACTION-FIELD ELECTROSTATICS */
1555             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1556
1557             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1558
1559             fscal            = felec;
1560
1561             fscal            = _mm_and_pd(fscal,cutoff_mask);
1562
1563             /* Calculate temporary vectorial force */
1564             tx               = _mm_mul_pd(fscal,dx11);
1565             ty               = _mm_mul_pd(fscal,dy11);
1566             tz               = _mm_mul_pd(fscal,dz11);
1567
1568             /* Update vectorial force */
1569             fix1             = _mm_add_pd(fix1,tx);
1570             fiy1             = _mm_add_pd(fiy1,ty);
1571             fiz1             = _mm_add_pd(fiz1,tz);
1572
1573             fjx1             = _mm_add_pd(fjx1,tx);
1574             fjy1             = _mm_add_pd(fjy1,ty);
1575             fjz1             = _mm_add_pd(fjz1,tz);
1576
1577             }
1578
1579             /**************************
1580              * CALCULATE INTERACTIONS *
1581              **************************/
1582
1583             if (gmx_mm_any_lt(rsq12,rcutoff2))
1584             {
1585
1586             /* REACTION-FIELD ELECTROSTATICS */
1587             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1588
1589             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1590
1591             fscal            = felec;
1592
1593             fscal            = _mm_and_pd(fscal,cutoff_mask);
1594
1595             /* Calculate temporary vectorial force */
1596             tx               = _mm_mul_pd(fscal,dx12);
1597             ty               = _mm_mul_pd(fscal,dy12);
1598             tz               = _mm_mul_pd(fscal,dz12);
1599
1600             /* Update vectorial force */
1601             fix1             = _mm_add_pd(fix1,tx);
1602             fiy1             = _mm_add_pd(fiy1,ty);
1603             fiz1             = _mm_add_pd(fiz1,tz);
1604
1605             fjx2             = _mm_add_pd(fjx2,tx);
1606             fjy2             = _mm_add_pd(fjy2,ty);
1607             fjz2             = _mm_add_pd(fjz2,tz);
1608
1609             }
1610
1611             /**************************
1612              * CALCULATE INTERACTIONS *
1613              **************************/
1614
1615             if (gmx_mm_any_lt(rsq20,rcutoff2))
1616             {
1617
1618             /* REACTION-FIELD ELECTROSTATICS */
1619             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1620
1621             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1622
1623             fscal            = felec;
1624
1625             fscal            = _mm_and_pd(fscal,cutoff_mask);
1626
1627             /* Calculate temporary vectorial force */
1628             tx               = _mm_mul_pd(fscal,dx20);
1629             ty               = _mm_mul_pd(fscal,dy20);
1630             tz               = _mm_mul_pd(fscal,dz20);
1631
1632             /* Update vectorial force */
1633             fix2             = _mm_add_pd(fix2,tx);
1634             fiy2             = _mm_add_pd(fiy2,ty);
1635             fiz2             = _mm_add_pd(fiz2,tz);
1636
1637             fjx0             = _mm_add_pd(fjx0,tx);
1638             fjy0             = _mm_add_pd(fjy0,ty);
1639             fjz0             = _mm_add_pd(fjz0,tz);
1640
1641             }
1642
1643             /**************************
1644              * CALCULATE INTERACTIONS *
1645              **************************/
1646
1647             if (gmx_mm_any_lt(rsq21,rcutoff2))
1648             {
1649
1650             /* REACTION-FIELD ELECTROSTATICS */
1651             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1652
1653             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1654
1655             fscal            = felec;
1656
1657             fscal            = _mm_and_pd(fscal,cutoff_mask);
1658
1659             /* Calculate temporary vectorial force */
1660             tx               = _mm_mul_pd(fscal,dx21);
1661             ty               = _mm_mul_pd(fscal,dy21);
1662             tz               = _mm_mul_pd(fscal,dz21);
1663
1664             /* Update vectorial force */
1665             fix2             = _mm_add_pd(fix2,tx);
1666             fiy2             = _mm_add_pd(fiy2,ty);
1667             fiz2             = _mm_add_pd(fiz2,tz);
1668
1669             fjx1             = _mm_add_pd(fjx1,tx);
1670             fjy1             = _mm_add_pd(fjy1,ty);
1671             fjz1             = _mm_add_pd(fjz1,tz);
1672
1673             }
1674
1675             /**************************
1676              * CALCULATE INTERACTIONS *
1677              **************************/
1678
1679             if (gmx_mm_any_lt(rsq22,rcutoff2))
1680             {
1681
1682             /* REACTION-FIELD ELECTROSTATICS */
1683             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1684
1685             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1686
1687             fscal            = felec;
1688
1689             fscal            = _mm_and_pd(fscal,cutoff_mask);
1690
1691             /* Calculate temporary vectorial force */
1692             tx               = _mm_mul_pd(fscal,dx22);
1693             ty               = _mm_mul_pd(fscal,dy22);
1694             tz               = _mm_mul_pd(fscal,dz22);
1695
1696             /* Update vectorial force */
1697             fix2             = _mm_add_pd(fix2,tx);
1698             fiy2             = _mm_add_pd(fiy2,ty);
1699             fiz2             = _mm_add_pd(fiz2,tz);
1700
1701             fjx2             = _mm_add_pd(fjx2,tx);
1702             fjy2             = _mm_add_pd(fjy2,ty);
1703             fjz2             = _mm_add_pd(fjz2,tz);
1704
1705             }
1706
1707             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1708
1709             /* Inner loop uses 301 flops */
1710         }
1711
1712         if(jidx<j_index_end)
1713         {
1714
1715             jnrA             = jjnr[jidx];
1716             j_coord_offsetA  = DIM*jnrA;
1717
1718             /* load j atom coordinates */
1719             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1720                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1721
1722             /* Calculate displacement vector */
1723             dx00             = _mm_sub_pd(ix0,jx0);
1724             dy00             = _mm_sub_pd(iy0,jy0);
1725             dz00             = _mm_sub_pd(iz0,jz0);
1726             dx01             = _mm_sub_pd(ix0,jx1);
1727             dy01             = _mm_sub_pd(iy0,jy1);
1728             dz01             = _mm_sub_pd(iz0,jz1);
1729             dx02             = _mm_sub_pd(ix0,jx2);
1730             dy02             = _mm_sub_pd(iy0,jy2);
1731             dz02             = _mm_sub_pd(iz0,jz2);
1732             dx10             = _mm_sub_pd(ix1,jx0);
1733             dy10             = _mm_sub_pd(iy1,jy0);
1734             dz10             = _mm_sub_pd(iz1,jz0);
1735             dx11             = _mm_sub_pd(ix1,jx1);
1736             dy11             = _mm_sub_pd(iy1,jy1);
1737             dz11             = _mm_sub_pd(iz1,jz1);
1738             dx12             = _mm_sub_pd(ix1,jx2);
1739             dy12             = _mm_sub_pd(iy1,jy2);
1740             dz12             = _mm_sub_pd(iz1,jz2);
1741             dx20             = _mm_sub_pd(ix2,jx0);
1742             dy20             = _mm_sub_pd(iy2,jy0);
1743             dz20             = _mm_sub_pd(iz2,jz0);
1744             dx21             = _mm_sub_pd(ix2,jx1);
1745             dy21             = _mm_sub_pd(iy2,jy1);
1746             dz21             = _mm_sub_pd(iz2,jz1);
1747             dx22             = _mm_sub_pd(ix2,jx2);
1748             dy22             = _mm_sub_pd(iy2,jy2);
1749             dz22             = _mm_sub_pd(iz2,jz2);
1750
1751             /* Calculate squared distance and things based on it */
1752             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1753             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1754             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1755             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1756             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1757             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1758             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1759             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1760             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1761
1762             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1763             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1764             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1765             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1766             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1767             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1768             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1769             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1770             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1771
1772             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1773             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1774             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1775             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1776             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1777             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1778             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1779             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1780             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1781
1782             fjx0             = _mm_setzero_pd();
1783             fjy0             = _mm_setzero_pd();
1784             fjz0             = _mm_setzero_pd();
1785             fjx1             = _mm_setzero_pd();
1786             fjy1             = _mm_setzero_pd();
1787             fjz1             = _mm_setzero_pd();
1788             fjx2             = _mm_setzero_pd();
1789             fjy2             = _mm_setzero_pd();
1790             fjz2             = _mm_setzero_pd();
1791
1792             /**************************
1793              * CALCULATE INTERACTIONS *
1794              **************************/
1795
1796             if (gmx_mm_any_lt(rsq00,rcutoff2))
1797             {
1798
1799             r00              = _mm_mul_pd(rsq00,rinv00);
1800
1801             /* REACTION-FIELD ELECTROSTATICS */
1802             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1803
1804             /* LENNARD-JONES DISPERSION/REPULSION */
1805
1806             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1807             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1808             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1809             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1810             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1811
1812             d                = _mm_sub_pd(r00,rswitch);
1813             d                = _mm_max_pd(d,_mm_setzero_pd());
1814             d2               = _mm_mul_pd(d,d);
1815             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1816
1817             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1818
1819             /* Evaluate switch function */
1820             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1821             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1822             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1823
1824             fscal            = _mm_add_pd(felec,fvdw);
1825
1826             fscal            = _mm_and_pd(fscal,cutoff_mask);
1827
1828             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1829
1830             /* Calculate temporary vectorial force */
1831             tx               = _mm_mul_pd(fscal,dx00);
1832             ty               = _mm_mul_pd(fscal,dy00);
1833             tz               = _mm_mul_pd(fscal,dz00);
1834
1835             /* Update vectorial force */
1836             fix0             = _mm_add_pd(fix0,tx);
1837             fiy0             = _mm_add_pd(fiy0,ty);
1838             fiz0             = _mm_add_pd(fiz0,tz);
1839
1840             fjx0             = _mm_add_pd(fjx0,tx);
1841             fjy0             = _mm_add_pd(fjy0,ty);
1842             fjz0             = _mm_add_pd(fjz0,tz);
1843
1844             }
1845
1846             /**************************
1847              * CALCULATE INTERACTIONS *
1848              **************************/
1849
1850             if (gmx_mm_any_lt(rsq01,rcutoff2))
1851             {
1852
1853             /* REACTION-FIELD ELECTROSTATICS */
1854             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1855
1856             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1857
1858             fscal            = felec;
1859
1860             fscal            = _mm_and_pd(fscal,cutoff_mask);
1861
1862             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1863
1864             /* Calculate temporary vectorial force */
1865             tx               = _mm_mul_pd(fscal,dx01);
1866             ty               = _mm_mul_pd(fscal,dy01);
1867             tz               = _mm_mul_pd(fscal,dz01);
1868
1869             /* Update vectorial force */
1870             fix0             = _mm_add_pd(fix0,tx);
1871             fiy0             = _mm_add_pd(fiy0,ty);
1872             fiz0             = _mm_add_pd(fiz0,tz);
1873
1874             fjx1             = _mm_add_pd(fjx1,tx);
1875             fjy1             = _mm_add_pd(fjy1,ty);
1876             fjz1             = _mm_add_pd(fjz1,tz);
1877
1878             }
1879
1880             /**************************
1881              * CALCULATE INTERACTIONS *
1882              **************************/
1883
1884             if (gmx_mm_any_lt(rsq02,rcutoff2))
1885             {
1886
1887             /* REACTION-FIELD ELECTROSTATICS */
1888             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1889
1890             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1891
1892             fscal            = felec;
1893
1894             fscal            = _mm_and_pd(fscal,cutoff_mask);
1895
1896             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1897
1898             /* Calculate temporary vectorial force */
1899             tx               = _mm_mul_pd(fscal,dx02);
1900             ty               = _mm_mul_pd(fscal,dy02);
1901             tz               = _mm_mul_pd(fscal,dz02);
1902
1903             /* Update vectorial force */
1904             fix0             = _mm_add_pd(fix0,tx);
1905             fiy0             = _mm_add_pd(fiy0,ty);
1906             fiz0             = _mm_add_pd(fiz0,tz);
1907
1908             fjx2             = _mm_add_pd(fjx2,tx);
1909             fjy2             = _mm_add_pd(fjy2,ty);
1910             fjz2             = _mm_add_pd(fjz2,tz);
1911
1912             }
1913
1914             /**************************
1915              * CALCULATE INTERACTIONS *
1916              **************************/
1917
1918             if (gmx_mm_any_lt(rsq10,rcutoff2))
1919             {
1920
1921             /* REACTION-FIELD ELECTROSTATICS */
1922             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1923
1924             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1925
1926             fscal            = felec;
1927
1928             fscal            = _mm_and_pd(fscal,cutoff_mask);
1929
1930             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1931
1932             /* Calculate temporary vectorial force */
1933             tx               = _mm_mul_pd(fscal,dx10);
1934             ty               = _mm_mul_pd(fscal,dy10);
1935             tz               = _mm_mul_pd(fscal,dz10);
1936
1937             /* Update vectorial force */
1938             fix1             = _mm_add_pd(fix1,tx);
1939             fiy1             = _mm_add_pd(fiy1,ty);
1940             fiz1             = _mm_add_pd(fiz1,tz);
1941
1942             fjx0             = _mm_add_pd(fjx0,tx);
1943             fjy0             = _mm_add_pd(fjy0,ty);
1944             fjz0             = _mm_add_pd(fjz0,tz);
1945
1946             }
1947
1948             /**************************
1949              * CALCULATE INTERACTIONS *
1950              **************************/
1951
1952             if (gmx_mm_any_lt(rsq11,rcutoff2))
1953             {
1954
1955             /* REACTION-FIELD ELECTROSTATICS */
1956             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1957
1958             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1959
1960             fscal            = felec;
1961
1962             fscal            = _mm_and_pd(fscal,cutoff_mask);
1963
1964             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1965
1966             /* Calculate temporary vectorial force */
1967             tx               = _mm_mul_pd(fscal,dx11);
1968             ty               = _mm_mul_pd(fscal,dy11);
1969             tz               = _mm_mul_pd(fscal,dz11);
1970
1971             /* Update vectorial force */
1972             fix1             = _mm_add_pd(fix1,tx);
1973             fiy1             = _mm_add_pd(fiy1,ty);
1974             fiz1             = _mm_add_pd(fiz1,tz);
1975
1976             fjx1             = _mm_add_pd(fjx1,tx);
1977             fjy1             = _mm_add_pd(fjy1,ty);
1978             fjz1             = _mm_add_pd(fjz1,tz);
1979
1980             }
1981
1982             /**************************
1983              * CALCULATE INTERACTIONS *
1984              **************************/
1985
1986             if (gmx_mm_any_lt(rsq12,rcutoff2))
1987             {
1988
1989             /* REACTION-FIELD ELECTROSTATICS */
1990             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1991
1992             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1993
1994             fscal            = felec;
1995
1996             fscal            = _mm_and_pd(fscal,cutoff_mask);
1997
1998             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1999
2000             /* Calculate temporary vectorial force */
2001             tx               = _mm_mul_pd(fscal,dx12);
2002             ty               = _mm_mul_pd(fscal,dy12);
2003             tz               = _mm_mul_pd(fscal,dz12);
2004
2005             /* Update vectorial force */
2006             fix1             = _mm_add_pd(fix1,tx);
2007             fiy1             = _mm_add_pd(fiy1,ty);
2008             fiz1             = _mm_add_pd(fiz1,tz);
2009
2010             fjx2             = _mm_add_pd(fjx2,tx);
2011             fjy2             = _mm_add_pd(fjy2,ty);
2012             fjz2             = _mm_add_pd(fjz2,tz);
2013
2014             }
2015
2016             /**************************
2017              * CALCULATE INTERACTIONS *
2018              **************************/
2019
2020             if (gmx_mm_any_lt(rsq20,rcutoff2))
2021             {
2022
2023             /* REACTION-FIELD ELECTROSTATICS */
2024             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
2025
2026             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2027
2028             fscal            = felec;
2029
2030             fscal            = _mm_and_pd(fscal,cutoff_mask);
2031
2032             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2033
2034             /* Calculate temporary vectorial force */
2035             tx               = _mm_mul_pd(fscal,dx20);
2036             ty               = _mm_mul_pd(fscal,dy20);
2037             tz               = _mm_mul_pd(fscal,dz20);
2038
2039             /* Update vectorial force */
2040             fix2             = _mm_add_pd(fix2,tx);
2041             fiy2             = _mm_add_pd(fiy2,ty);
2042             fiz2             = _mm_add_pd(fiz2,tz);
2043
2044             fjx0             = _mm_add_pd(fjx0,tx);
2045             fjy0             = _mm_add_pd(fjy0,ty);
2046             fjz0             = _mm_add_pd(fjz0,tz);
2047
2048             }
2049
2050             /**************************
2051              * CALCULATE INTERACTIONS *
2052              **************************/
2053
2054             if (gmx_mm_any_lt(rsq21,rcutoff2))
2055             {
2056
2057             /* REACTION-FIELD ELECTROSTATICS */
2058             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2059
2060             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2061
2062             fscal            = felec;
2063
2064             fscal            = _mm_and_pd(fscal,cutoff_mask);
2065
2066             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2067
2068             /* Calculate temporary vectorial force */
2069             tx               = _mm_mul_pd(fscal,dx21);
2070             ty               = _mm_mul_pd(fscal,dy21);
2071             tz               = _mm_mul_pd(fscal,dz21);
2072
2073             /* Update vectorial force */
2074             fix2             = _mm_add_pd(fix2,tx);
2075             fiy2             = _mm_add_pd(fiy2,ty);
2076             fiz2             = _mm_add_pd(fiz2,tz);
2077
2078             fjx1             = _mm_add_pd(fjx1,tx);
2079             fjy1             = _mm_add_pd(fjy1,ty);
2080             fjz1             = _mm_add_pd(fjz1,tz);
2081
2082             }
2083
2084             /**************************
2085              * CALCULATE INTERACTIONS *
2086              **************************/
2087
2088             if (gmx_mm_any_lt(rsq22,rcutoff2))
2089             {
2090
2091             /* REACTION-FIELD ELECTROSTATICS */
2092             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2093
2094             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2095
2096             fscal            = felec;
2097
2098             fscal            = _mm_and_pd(fscal,cutoff_mask);
2099
2100             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2101
2102             /* Calculate temporary vectorial force */
2103             tx               = _mm_mul_pd(fscal,dx22);
2104             ty               = _mm_mul_pd(fscal,dy22);
2105             tz               = _mm_mul_pd(fscal,dz22);
2106
2107             /* Update vectorial force */
2108             fix2             = _mm_add_pd(fix2,tx);
2109             fiy2             = _mm_add_pd(fiy2,ty);
2110             fiz2             = _mm_add_pd(fiz2,tz);
2111
2112             fjx2             = _mm_add_pd(fjx2,tx);
2113             fjy2             = _mm_add_pd(fjy2,ty);
2114             fjz2             = _mm_add_pd(fjz2,tz);
2115
2116             }
2117
2118             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2119
2120             /* Inner loop uses 301 flops */
2121         }
2122
2123         /* End of innermost loop */
2124
2125         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2126                                               f+i_coord_offset,fshift+i_shift_offset);
2127
2128         /* Increment number of inner iterations */
2129         inneriter                  += j_index_end - j_index_start;
2130
2131         /* Outer loop uses 18 flops */
2132     }
2133
2134     /* Increment number of outer iterations */
2135     outeriter        += nri;
2136
2137     /* Update outer/inner flops */
2138
2139     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*301);
2140 }