src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse4_1_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  94     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  95     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 102     real             *charge;
 103     int              nvdwtype;
 104     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 105     int              *vdwtype;
 106     real             *vdwparam;
 107     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 108     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 109     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 110     real             rswitch_scalar,d_scalar;
 111     __m128d          dummy_mask,cutoff_mask;
 112     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 113     __m128d          one     = _mm_set1_pd(1.0);
 114     __m128d          two     = _mm_set1_pd(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm_set1_pd(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128     krf              = _mm_set1_pd(fr->ic->k_rf);
 129     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 130     crf              = _mm_set1_pd(fr->ic->c_rf);
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     /* Setup water-specific parameters */
 136     inr              = nlist->iinr[0];
 137     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 138     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 139     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 140     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 141
 142     jq0              = _mm_set1_pd(charge[inr+0]);
 143     jq1              = _mm_set1_pd(charge[inr+1]);
 144     jq2              = _mm_set1_pd(charge[inr+2]);
 145     vdwjidx0A        = 2*vdwtype[inr+0];
 146     qq00             = _mm_mul_pd(iq0,jq0);
 147     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 148     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 149     qq01             = _mm_mul_pd(iq0,jq1);
 150     qq02             = _mm_mul_pd(iq0,jq2);
 151     qq10             = _mm_mul_pd(iq1,jq0);
 152     qq11             = _mm_mul_pd(iq1,jq1);
 153     qq12             = _mm_mul_pd(iq1,jq2);
 154     qq20             = _mm_mul_pd(iq2,jq0);
 155     qq21             = _mm_mul_pd(iq2,jq1);
 156     qq22             = _mm_mul_pd(iq2,jq2);
 157
 158     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 159     rcutoff_scalar   = fr->rcoulomb;
 160     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 161     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 162
 163     rswitch_scalar   = fr->rvdw_switch;
 164     rswitch          = _mm_set1_pd(rswitch_scalar);
 165     /* Setup switch parameters */
 166     d_scalar         = rcutoff_scalar-rswitch_scalar;
 167     d                = _mm_set1_pd(d_scalar);
 168     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 169     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 170     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 171     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 172     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 173     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 174
 175     /* Avoid stupid compiler warnings */
 176     jnrA = jnrB = 0;
 177     j_coord_offsetA = 0;
 178     j_coord_offsetB = 0;
 179
 180     outeriter        = 0;
 181     inneriter        = 0;
 182
 183     /* Start outer loop over neighborlists */
 184     for(iidx=0; iidx<nri; iidx++)
 185     {
 186         /* Load shift vector for this list */
 187         i_shift_offset   = DIM*shiftidx[iidx];
 188
 189         /* Load limits for loop over neighbors */
 190         j_index_start    = jindex[iidx];
 191         j_index_end      = jindex[iidx+1];
 192
 193         /* Get outer coordinate index */
 194         inr              = iinr[iidx];
 195         i_coord_offset   = DIM*inr;
 196
 197         /* Load i particle coords and add shift vector */
 198         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 199                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 200
 201         fix0             = _mm_setzero_pd();
 202         fiy0             = _mm_setzero_pd();
 203         fiz0             = _mm_setzero_pd();
 204         fix1             = _mm_setzero_pd();
 205         fiy1             = _mm_setzero_pd();
 206         fiz1             = _mm_setzero_pd();
 207         fix2             = _mm_setzero_pd();
 208         fiy2             = _mm_setzero_pd();
 209         fiz2             = _mm_setzero_pd();
 210
 211         /* Reset potential sums */
 212         velecsum         = _mm_setzero_pd();
 213         vvdwsum          = _mm_setzero_pd();
 214
 215         /* Start inner kernel loop */
 216         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 217         {
 218
 219             /* Get j neighbor index, and coordinate index */
 220             jnrA             = jjnr[jidx];
 221             jnrB             = jjnr[jidx+1];
 222             j_coord_offsetA  = DIM*jnrA;
 223             j_coord_offsetB  = DIM*jnrB;
 224
 225             /* load j atom coordinates */
 226             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 227                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 228
 229             /* Calculate displacement vector */
 230             dx00             = _mm_sub_pd(ix0,jx0);
 231             dy00             = _mm_sub_pd(iy0,jy0);
 232             dz00             = _mm_sub_pd(iz0,jz0);
 233             dx01             = _mm_sub_pd(ix0,jx1);
 234             dy01             = _mm_sub_pd(iy0,jy1);
 235             dz01             = _mm_sub_pd(iz0,jz1);
 236             dx02             = _mm_sub_pd(ix0,jx2);
 237             dy02             = _mm_sub_pd(iy0,jy2);
 238             dz02             = _mm_sub_pd(iz0,jz2);
 239             dx10             = _mm_sub_pd(ix1,jx0);
 240             dy10             = _mm_sub_pd(iy1,jy0);
 241             dz10             = _mm_sub_pd(iz1,jz0);
 242             dx11             = _mm_sub_pd(ix1,jx1);
 243             dy11             = _mm_sub_pd(iy1,jy1);
 244             dz11             = _mm_sub_pd(iz1,jz1);
 245             dx12             = _mm_sub_pd(ix1,jx2);
 246             dy12             = _mm_sub_pd(iy1,jy2);
 247             dz12             = _mm_sub_pd(iz1,jz2);
 248             dx20             = _mm_sub_pd(ix2,jx0);
 249             dy20             = _mm_sub_pd(iy2,jy0);
 250             dz20             = _mm_sub_pd(iz2,jz0);
 251             dx21             = _mm_sub_pd(ix2,jx1);
 252             dy21             = _mm_sub_pd(iy2,jy1);
 253             dz21             = _mm_sub_pd(iz2,jz1);
 254             dx22             = _mm_sub_pd(ix2,jx2);
 255             dy22             = _mm_sub_pd(iy2,jy2);
 256             dz22             = _mm_sub_pd(iz2,jz2);
 257
 258             /* Calculate squared distance and things based on it */
 259             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 260             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 261             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 262             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 263             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 264             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 265             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 266             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 267             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 268
 269             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 270             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 271             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 272             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 273             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 274             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 275             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 276             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 277             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 278
 279             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 280             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 281             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 282             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 283             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 284             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 285             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 286             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 287             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 288
 289             fjx0             = _mm_setzero_pd();
 290             fjy0             = _mm_setzero_pd();
 291             fjz0             = _mm_setzero_pd();
 292             fjx1             = _mm_setzero_pd();
 293             fjy1             = _mm_setzero_pd();
 294             fjz1             = _mm_setzero_pd();
 295             fjx2             = _mm_setzero_pd();
 296             fjy2             = _mm_setzero_pd();
 297             fjz2             = _mm_setzero_pd();
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             if (gmx_mm_any_lt(rsq00,rcutoff2))
 304             {
 305
 306             r00              = _mm_mul_pd(rsq00,rinv00);
 307
 308             /* REACTION-FIELD ELECTROSTATICS */
 309             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 310             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 311
 312             /* LENNARD-JONES DISPERSION/REPULSION */
 313
 314             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 315             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 316             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 317             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 318             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 319
 320             d                = _mm_sub_pd(r00,rswitch);
 321             d                = _mm_max_pd(d,_mm_setzero_pd());
 322             d2               = _mm_mul_pd(d,d);
 323             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)))))));
 324
 325             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 326
 327             /* Evaluate switch function */
 328             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 329             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 330             vvdw             = _mm_mul_pd(vvdw,sw);
 331             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velec            = _mm_and_pd(velec,cutoff_mask);
 335             velecsum         = _mm_add_pd(velecsum,velec);
 336             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 337             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 338
 339             fscal            = _mm_add_pd(felec,fvdw);
 340
 341             fscal            = _mm_and_pd(fscal,cutoff_mask);
 342
 343             /* Calculate temporary vectorial force */
 344             tx               = _mm_mul_pd(fscal,dx00);
 345             ty               = _mm_mul_pd(fscal,dy00);
 346             tz               = _mm_mul_pd(fscal,dz00);
 347
 348             /* Update vectorial force */
 349             fix0             = _mm_add_pd(fix0,tx);
 350             fiy0             = _mm_add_pd(fiy0,ty);
 351             fiz0             = _mm_add_pd(fiz0,tz);
 352
 353             fjx0             = _mm_add_pd(fjx0,tx);
 354             fjy0             = _mm_add_pd(fjy0,ty);
 355             fjz0             = _mm_add_pd(fjz0,tz);
 356
 357             }
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             if (gmx_mm_any_lt(rsq01,rcutoff2))
 364             {
 365
 366             /* REACTION-FIELD ELECTROSTATICS */
 367             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 368             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 369
 370             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 371
 372             /* Update potential sum for this i atom from the interaction with this j atom. */
 373             velec            = _mm_and_pd(velec,cutoff_mask);
 374             velecsum         = _mm_add_pd(velecsum,velec);
 375
 376             fscal            = felec;
 377
 378             fscal            = _mm_and_pd(fscal,cutoff_mask);
 379
 380             /* Calculate temporary vectorial force */
 381             tx               = _mm_mul_pd(fscal,dx01);
 382             ty               = _mm_mul_pd(fscal,dy01);
 383             tz               = _mm_mul_pd(fscal,dz01);
 384
 385             /* Update vectorial force */
 386             fix0             = _mm_add_pd(fix0,tx);
 387             fiy0             = _mm_add_pd(fiy0,ty);
 388             fiz0             = _mm_add_pd(fiz0,tz);
 389
 390             fjx1             = _mm_add_pd(fjx1,tx);
 391             fjy1             = _mm_add_pd(fjy1,ty);
 392             fjz1             = _mm_add_pd(fjz1,tz);
 393
 394             }
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             if (gmx_mm_any_lt(rsq02,rcutoff2))
 401             {
 402
 403             /* REACTION-FIELD ELECTROSTATICS */
 404             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 405             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 406
 407             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 408
 409             /* Update potential sum for this i atom from the interaction with this j atom. */
 410             velec            = _mm_and_pd(velec,cutoff_mask);
 411             velecsum         = _mm_add_pd(velecsum,velec);
 412
 413             fscal            = felec;
 414
 415             fscal            = _mm_and_pd(fscal,cutoff_mask);
 416
 417             /* Calculate temporary vectorial force */
 418             tx               = _mm_mul_pd(fscal,dx02);
 419             ty               = _mm_mul_pd(fscal,dy02);
 420             tz               = _mm_mul_pd(fscal,dz02);
 421
 422             /* Update vectorial force */
 423             fix0             = _mm_add_pd(fix0,tx);
 424             fiy0             = _mm_add_pd(fiy0,ty);
 425             fiz0             = _mm_add_pd(fiz0,tz);
 426
 427             fjx2             = _mm_add_pd(fjx2,tx);
 428             fjy2             = _mm_add_pd(fjy2,ty);
 429             fjz2             = _mm_add_pd(fjz2,tz);
 430
 431             }
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             if (gmx_mm_any_lt(rsq10,rcutoff2))
 438             {
 439
 440             /* REACTION-FIELD ELECTROSTATICS */
 441             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 442             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 443
 444             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 445
 446             /* Update potential sum for this i atom from the interaction with this j atom. */
 447             velec            = _mm_and_pd(velec,cutoff_mask);
 448             velecsum         = _mm_add_pd(velecsum,velec);
 449
 450             fscal            = felec;
 451
 452             fscal            = _mm_and_pd(fscal,cutoff_mask);
 453
 454             /* Calculate temporary vectorial force */
 455             tx               = _mm_mul_pd(fscal,dx10);
 456             ty               = _mm_mul_pd(fscal,dy10);
 457             tz               = _mm_mul_pd(fscal,dz10);
 458
 459             /* Update vectorial force */
 460             fix1             = _mm_add_pd(fix1,tx);
 461             fiy1             = _mm_add_pd(fiy1,ty);
 462             fiz1             = _mm_add_pd(fiz1,tz);
 463
 464             fjx0             = _mm_add_pd(fjx0,tx);
 465             fjy0             = _mm_add_pd(fjy0,ty);
 466             fjz0             = _mm_add_pd(fjz0,tz);
 467
 468             }
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             if (gmx_mm_any_lt(rsq11,rcutoff2))
 475             {
 476
 477             /* REACTION-FIELD ELECTROSTATICS */
 478             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 479             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 480
 481             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velec            = _mm_and_pd(velec,cutoff_mask);
 485             velecsum         = _mm_add_pd(velecsum,velec);
 486
 487             fscal            = felec;
 488
 489             fscal            = _mm_and_pd(fscal,cutoff_mask);
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = _mm_mul_pd(fscal,dx11);
 493             ty               = _mm_mul_pd(fscal,dy11);
 494             tz               = _mm_mul_pd(fscal,dz11);
 495
 496             /* Update vectorial force */
 497             fix1             = _mm_add_pd(fix1,tx);
 498             fiy1             = _mm_add_pd(fiy1,ty);
 499             fiz1             = _mm_add_pd(fiz1,tz);
 500
 501             fjx1             = _mm_add_pd(fjx1,tx);
 502             fjy1             = _mm_add_pd(fjy1,ty);
 503             fjz1             = _mm_add_pd(fjz1,tz);
 504
 505             }
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             if (gmx_mm_any_lt(rsq12,rcutoff2))
 512             {
 513
 514             /* REACTION-FIELD ELECTROSTATICS */
 515             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 516             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 517
 518             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 519
 520             /* Update potential sum for this i atom from the interaction with this j atom. */
 521             velec            = _mm_and_pd(velec,cutoff_mask);
 522             velecsum         = _mm_add_pd(velecsum,velec);
 523
 524             fscal            = felec;
 525
 526             fscal            = _mm_and_pd(fscal,cutoff_mask);
 527
 528             /* Calculate temporary vectorial force */
 529             tx               = _mm_mul_pd(fscal,dx12);
 530             ty               = _mm_mul_pd(fscal,dy12);
 531             tz               = _mm_mul_pd(fscal,dz12);
 532
 533             /* Update vectorial force */
 534             fix1             = _mm_add_pd(fix1,tx);
 535             fiy1             = _mm_add_pd(fiy1,ty);
 536             fiz1             = _mm_add_pd(fiz1,tz);
 537
 538             fjx2             = _mm_add_pd(fjx2,tx);
 539             fjy2             = _mm_add_pd(fjy2,ty);
 540             fjz2             = _mm_add_pd(fjz2,tz);
 541
 542             }
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             if (gmx_mm_any_lt(rsq20,rcutoff2))
 549             {
 550
 551             /* REACTION-FIELD ELECTROSTATICS */
 552             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 553             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 554
 555             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 556
 557             /* Update potential sum for this i atom from the interaction with this j atom. */
 558             velec            = _mm_and_pd(velec,cutoff_mask);
 559             velecsum         = _mm_add_pd(velecsum,velec);
 560
 561             fscal            = felec;
 562
 563             fscal            = _mm_and_pd(fscal,cutoff_mask);
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = _mm_mul_pd(fscal,dx20);
 567             ty               = _mm_mul_pd(fscal,dy20);
 568             tz               = _mm_mul_pd(fscal,dz20);
 569
 570             /* Update vectorial force */
 571             fix2             = _mm_add_pd(fix2,tx);
 572             fiy2             = _mm_add_pd(fiy2,ty);
 573             fiz2             = _mm_add_pd(fiz2,tz);
 574
 575             fjx0             = _mm_add_pd(fjx0,tx);
 576             fjy0             = _mm_add_pd(fjy0,ty);
 577             fjz0             = _mm_add_pd(fjz0,tz);
 578
 579             }
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             if (gmx_mm_any_lt(rsq21,rcutoff2))
 586             {
 587
 588             /* REACTION-FIELD ELECTROSTATICS */
 589             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 590             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 591
 592             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 593
 594             /* Update potential sum for this i atom from the interaction with this j atom. */
 595             velec            = _mm_and_pd(velec,cutoff_mask);
 596             velecsum         = _mm_add_pd(velecsum,velec);
 597
 598             fscal            = felec;
 599
 600             fscal            = _mm_and_pd(fscal,cutoff_mask);
 601
 602             /* Calculate temporary vectorial force */
 603             tx               = _mm_mul_pd(fscal,dx21);
 604             ty               = _mm_mul_pd(fscal,dy21);
 605             tz               = _mm_mul_pd(fscal,dz21);
 606
 607             /* Update vectorial force */
 608             fix2             = _mm_add_pd(fix2,tx);
 609             fiy2             = _mm_add_pd(fiy2,ty);
 610             fiz2             = _mm_add_pd(fiz2,tz);
 611
 612             fjx1             = _mm_add_pd(fjx1,tx);
 613             fjy1             = _mm_add_pd(fjy1,ty);
 614             fjz1             = _mm_add_pd(fjz1,tz);
 615
 616             }
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 620              **************************/
 621
 622             if (gmx_mm_any_lt(rsq22,rcutoff2))
 623             {
 624
 625             /* REACTION-FIELD ELECTROSTATICS */
 626             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 627             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 628
 629             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 630
 631             /* Update potential sum for this i atom from the interaction with this j atom. */
 632             velec            = _mm_and_pd(velec,cutoff_mask);
 633             velecsum         = _mm_add_pd(velecsum,velec);
 634
 635             fscal            = felec;
 636
 637             fscal            = _mm_and_pd(fscal,cutoff_mask);
 638
 639             /* Calculate temporary vectorial force */
 640             tx               = _mm_mul_pd(fscal,dx22);
 641             ty               = _mm_mul_pd(fscal,dy22);
 642             tz               = _mm_mul_pd(fscal,dz22);
 643
 644             /* Update vectorial force */
 645             fix2             = _mm_add_pd(fix2,tx);
 646             fiy2             = _mm_add_pd(fiy2,ty);
 647             fiz2             = _mm_add_pd(fiz2,tz);
 648
 649             fjx2             = _mm_add_pd(fjx2,tx);
 650             fjy2             = _mm_add_pd(fjy2,ty);
 651             fjz2             = _mm_add_pd(fjz2,tz);
 652
 653             }
 654
 655             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 656
 657             /* Inner loop uses 358 flops */
 658         }
 659
 660         if(jidx<j_index_end)
 661         {
 662
 663             jnrA             = jjnr[jidx];
 664             j_coord_offsetA  = DIM*jnrA;
 665
 666             /* load j atom coordinates */
 667             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 668                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 669
 670             /* Calculate displacement vector */
 671             dx00             = _mm_sub_pd(ix0,jx0);
 672             dy00             = _mm_sub_pd(iy0,jy0);
 673             dz00             = _mm_sub_pd(iz0,jz0);
 674             dx01             = _mm_sub_pd(ix0,jx1);
 675             dy01             = _mm_sub_pd(iy0,jy1);
 676             dz01             = _mm_sub_pd(iz0,jz1);
 677             dx02             = _mm_sub_pd(ix0,jx2);
 678             dy02             = _mm_sub_pd(iy0,jy2);
 679             dz02             = _mm_sub_pd(iz0,jz2);
 680             dx10             = _mm_sub_pd(ix1,jx0);
 681             dy10             = _mm_sub_pd(iy1,jy0);
 682             dz10             = _mm_sub_pd(iz1,jz0);
 683             dx11             = _mm_sub_pd(ix1,jx1);
 684             dy11             = _mm_sub_pd(iy1,jy1);
 685             dz11             = _mm_sub_pd(iz1,jz1);
 686             dx12             = _mm_sub_pd(ix1,jx2);
 687             dy12             = _mm_sub_pd(iy1,jy2);
 688             dz12             = _mm_sub_pd(iz1,jz2);
 689             dx20             = _mm_sub_pd(ix2,jx0);
 690             dy20             = _mm_sub_pd(iy2,jy0);
 691             dz20             = _mm_sub_pd(iz2,jz0);
 692             dx21             = _mm_sub_pd(ix2,jx1);
 693             dy21             = _mm_sub_pd(iy2,jy1);
 694             dz21             = _mm_sub_pd(iz2,jz1);
 695             dx22             = _mm_sub_pd(ix2,jx2);
 696             dy22             = _mm_sub_pd(iy2,jy2);
 697             dz22             = _mm_sub_pd(iz2,jz2);
 698
 699             /* Calculate squared distance and things based on it */
 700             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 701             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 702             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 703             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 704             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 705             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 706             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 707             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 708             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 709
 710             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 711             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 712             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 713             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 714             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 715             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 716             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 717             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 718             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 719
 720             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 721             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 722             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 723             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 724             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 725             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 726             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 727             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 728             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 729
 730             fjx0             = _mm_setzero_pd();
 731             fjy0             = _mm_setzero_pd();
 732             fjz0             = _mm_setzero_pd();
 733             fjx1             = _mm_setzero_pd();
 734             fjy1             = _mm_setzero_pd();
 735             fjz1             = _mm_setzero_pd();
 736             fjx2             = _mm_setzero_pd();
 737             fjy2             = _mm_setzero_pd();
 738             fjz2             = _mm_setzero_pd();
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             if (gmx_mm_any_lt(rsq00,rcutoff2))
 745             {
 746
 747             r00              = _mm_mul_pd(rsq00,rinv00);
 748
 749             /* REACTION-FIELD ELECTROSTATICS */
 750             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 751             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 752
 753             /* LENNARD-JONES DISPERSION/REPULSION */
 754
 755             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 756             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 757             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 758             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 759             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 760
 761             d                = _mm_sub_pd(r00,rswitch);
 762             d                = _mm_max_pd(d,_mm_setzero_pd());
 763             d2               = _mm_mul_pd(d,d);
 764             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)))))));
 765
 766             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 767
 768             /* Evaluate switch function */
 769             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 770             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 771             vvdw             = _mm_mul_pd(vvdw,sw);
 772             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 773
 774             /* Update potential sum for this i atom from the interaction with this j atom. */
 775             velec            = _mm_and_pd(velec,cutoff_mask);
 776             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 777             velecsum         = _mm_add_pd(velecsum,velec);
 778             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 779             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 780             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 781
 782             fscal            = _mm_add_pd(felec,fvdw);
 783
 784             fscal            = _mm_and_pd(fscal,cutoff_mask);
 785
 786             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 787
 788             /* Calculate temporary vectorial force */
 789             tx               = _mm_mul_pd(fscal,dx00);
 790             ty               = _mm_mul_pd(fscal,dy00);
 791             tz               = _mm_mul_pd(fscal,dz00);
 792
 793             /* Update vectorial force */
 794             fix0             = _mm_add_pd(fix0,tx);
 795             fiy0             = _mm_add_pd(fiy0,ty);
 796             fiz0             = _mm_add_pd(fiz0,tz);
 797
 798             fjx0             = _mm_add_pd(fjx0,tx);
 799             fjy0             = _mm_add_pd(fjy0,ty);
 800             fjz0             = _mm_add_pd(fjz0,tz);
 801
 802             }
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             if (gmx_mm_any_lt(rsq01,rcutoff2))
 809             {
 810
 811             /* REACTION-FIELD ELECTROSTATICS */
 812             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 813             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 814
 815             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 816
 817             /* Update potential sum for this i atom from the interaction with this j atom. */
 818             velec            = _mm_and_pd(velec,cutoff_mask);
 819             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 820             velecsum         = _mm_add_pd(velecsum,velec);
 821
 822             fscal            = felec;
 823
 824             fscal            = _mm_and_pd(fscal,cutoff_mask);
 825
 826             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 827
 828             /* Calculate temporary vectorial force */
 829             tx               = _mm_mul_pd(fscal,dx01);
 830             ty               = _mm_mul_pd(fscal,dy01);
 831             tz               = _mm_mul_pd(fscal,dz01);
 832
 833             /* Update vectorial force */
 834             fix0             = _mm_add_pd(fix0,tx);
 835             fiy0             = _mm_add_pd(fiy0,ty);
 836             fiz0             = _mm_add_pd(fiz0,tz);
 837
 838             fjx1             = _mm_add_pd(fjx1,tx);
 839             fjy1             = _mm_add_pd(fjy1,ty);
 840             fjz1             = _mm_add_pd(fjz1,tz);
 841
 842             }
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             if (gmx_mm_any_lt(rsq02,rcutoff2))
 849             {
 850
 851             /* REACTION-FIELD ELECTROSTATICS */
 852             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 853             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 854
 855             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 856
 857             /* Update potential sum for this i atom from the interaction with this j atom. */
 858             velec            = _mm_and_pd(velec,cutoff_mask);
 859             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 860             velecsum         = _mm_add_pd(velecsum,velec);
 861
 862             fscal            = felec;
 863
 864             fscal            = _mm_and_pd(fscal,cutoff_mask);
 865
 866             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 867
 868             /* Calculate temporary vectorial force */
 869             tx               = _mm_mul_pd(fscal,dx02);
 870             ty               = _mm_mul_pd(fscal,dy02);
 871             tz               = _mm_mul_pd(fscal,dz02);
 872
 873             /* Update vectorial force */
 874             fix0             = _mm_add_pd(fix0,tx);
 875             fiy0             = _mm_add_pd(fiy0,ty);
 876             fiz0             = _mm_add_pd(fiz0,tz);
 877
 878             fjx2             = _mm_add_pd(fjx2,tx);
 879             fjy2             = _mm_add_pd(fjy2,ty);
 880             fjz2             = _mm_add_pd(fjz2,tz);
 881
 882             }
 883
 884             /**************************
 885              * CALCULATE INTERACTIONS *
 886              **************************/
 887
 888             if (gmx_mm_any_lt(rsq10,rcutoff2))
 889             {
 890
 891             /* REACTION-FIELD ELECTROSTATICS */
 892             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 893             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 894
 895             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 896
 897             /* Update potential sum for this i atom from the interaction with this j atom. */
 898             velec            = _mm_and_pd(velec,cutoff_mask);
 899             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 900             velecsum         = _mm_add_pd(velecsum,velec);
 901
 902             fscal            = felec;
 903
 904             fscal            = _mm_and_pd(fscal,cutoff_mask);
 905
 906             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 907
 908             /* Calculate temporary vectorial force */
 909             tx               = _mm_mul_pd(fscal,dx10);
 910             ty               = _mm_mul_pd(fscal,dy10);
 911             tz               = _mm_mul_pd(fscal,dz10);
 912
 913             /* Update vectorial force */
 914             fix1             = _mm_add_pd(fix1,tx);
 915             fiy1             = _mm_add_pd(fiy1,ty);
 916             fiz1             = _mm_add_pd(fiz1,tz);
 917
 918             fjx0             = _mm_add_pd(fjx0,tx);
 919             fjy0             = _mm_add_pd(fjy0,ty);
 920             fjz0             = _mm_add_pd(fjz0,tz);
 921
 922             }
 923
 924             /**************************
 925              * CALCULATE INTERACTIONS *
 926              **************************/
 927
 928             if (gmx_mm_any_lt(rsq11,rcutoff2))
 929             {
 930
 931             /* REACTION-FIELD ELECTROSTATICS */
 932             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 933             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 934
 935             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 936
 937             /* Update potential sum for this i atom from the interaction with this j atom. */
 938             velec            = _mm_and_pd(velec,cutoff_mask);
 939             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 940             velecsum         = _mm_add_pd(velecsum,velec);
 941
 942             fscal            = felec;
 943
 944             fscal            = _mm_and_pd(fscal,cutoff_mask);
 945
 946             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 947
 948             /* Calculate temporary vectorial force */
 949             tx               = _mm_mul_pd(fscal,dx11);
 950             ty               = _mm_mul_pd(fscal,dy11);
 951             tz               = _mm_mul_pd(fscal,dz11);
 952
 953             /* Update vectorial force */
 954             fix1             = _mm_add_pd(fix1,tx);
 955             fiy1             = _mm_add_pd(fiy1,ty);
 956             fiz1             = _mm_add_pd(fiz1,tz);
 957
 958             fjx1             = _mm_add_pd(fjx1,tx);
 959             fjy1             = _mm_add_pd(fjy1,ty);
 960             fjz1             = _mm_add_pd(fjz1,tz);
 961
 962             }
 963
 964             /**************************
 965              * CALCULATE INTERACTIONS *
 966              **************************/
 967
 968             if (gmx_mm_any_lt(rsq12,rcutoff2))
 969             {
 970
 971             /* REACTION-FIELD ELECTROSTATICS */
 972             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 973             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 974
 975             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 976
 977             /* Update potential sum for this i atom from the interaction with this j atom. */
 978             velec            = _mm_and_pd(velec,cutoff_mask);
 979             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 980             velecsum         = _mm_add_pd(velecsum,velec);
 981
 982             fscal            = felec;
 983
 984             fscal            = _mm_and_pd(fscal,cutoff_mask);
 985
 986             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 987
 988             /* Calculate temporary vectorial force */
 989             tx               = _mm_mul_pd(fscal,dx12);
 990             ty               = _mm_mul_pd(fscal,dy12);
 991             tz               = _mm_mul_pd(fscal,dz12);
 992
 993             /* Update vectorial force */
 994             fix1             = _mm_add_pd(fix1,tx);
 995             fiy1             = _mm_add_pd(fiy1,ty);
 996             fiz1             = _mm_add_pd(fiz1,tz);
 997
 998             fjx2             = _mm_add_pd(fjx2,tx);
 999             fjy2             = _mm_add_pd(fjy2,ty);
1000             fjz2             = _mm_add_pd(fjz2,tz);
1001
1002             }
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             if (gmx_mm_any_lt(rsq20,rcutoff2))
1009             {
1010
1011             /* REACTION-FIELD ELECTROSTATICS */
1012             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
1013             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1014
1015             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1016
1017             /* Update potential sum for this i atom from the interaction with this j atom. */
1018             velec            = _mm_and_pd(velec,cutoff_mask);
1019             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1020             velecsum         = _mm_add_pd(velecsum,velec);
1021
1022             fscal            = felec;
1023
1024             fscal            = _mm_and_pd(fscal,cutoff_mask);
1025
1026             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1027
1028             /* Calculate temporary vectorial force */
1029             tx               = _mm_mul_pd(fscal,dx20);
1030             ty               = _mm_mul_pd(fscal,dy20);
1031             tz               = _mm_mul_pd(fscal,dz20);
1032
1033             /* Update vectorial force */
1034             fix2             = _mm_add_pd(fix2,tx);
1035             fiy2             = _mm_add_pd(fiy2,ty);
1036             fiz2             = _mm_add_pd(fiz2,tz);
1037
1038             fjx0             = _mm_add_pd(fjx0,tx);
1039             fjy0             = _mm_add_pd(fjy0,ty);
1040             fjz0             = _mm_add_pd(fjz0,tz);
1041
1042             }
1043
1044             /**************************
1045              * CALCULATE INTERACTIONS *
1046              **************************/
1047
1048             if (gmx_mm_any_lt(rsq21,rcutoff2))
1049             {
1050
1051             /* REACTION-FIELD ELECTROSTATICS */
1052             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1053             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1054
1055             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1056
1057             /* Update potential sum for this i atom from the interaction with this j atom. */
1058             velec            = _mm_and_pd(velec,cutoff_mask);
1059             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1060             velecsum         = _mm_add_pd(velecsum,velec);
1061
1062             fscal            = felec;
1063
1064             fscal            = _mm_and_pd(fscal,cutoff_mask);
1065
1066             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1067
1068             /* Calculate temporary vectorial force */
1069             tx               = _mm_mul_pd(fscal,dx21);
1070             ty               = _mm_mul_pd(fscal,dy21);
1071             tz               = _mm_mul_pd(fscal,dz21);
1072
1073             /* Update vectorial force */
1074             fix2             = _mm_add_pd(fix2,tx);
1075             fiy2             = _mm_add_pd(fiy2,ty);
1076             fiz2             = _mm_add_pd(fiz2,tz);
1077
1078             fjx1             = _mm_add_pd(fjx1,tx);
1079             fjy1             = _mm_add_pd(fjy1,ty);
1080             fjz1             = _mm_add_pd(fjz1,tz);
1081
1082             }
1083
1084             /**************************
1085              * CALCULATE INTERACTIONS *
1086              **************************/
1087
1088             if (gmx_mm_any_lt(rsq22,rcutoff2))
1089             {
1090
1091             /* REACTION-FIELD ELECTROSTATICS */
1092             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1093             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1094
1095             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1096
1097             /* Update potential sum for this i atom from the interaction with this j atom. */
1098             velec            = _mm_and_pd(velec,cutoff_mask);
1099             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1100             velecsum         = _mm_add_pd(velecsum,velec);
1101
1102             fscal            = felec;
1103
1104             fscal            = _mm_and_pd(fscal,cutoff_mask);
1105
1106             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = _mm_mul_pd(fscal,dx22);
1110             ty               = _mm_mul_pd(fscal,dy22);
1111             tz               = _mm_mul_pd(fscal,dz22);
1112
1113             /* Update vectorial force */
1114             fix2             = _mm_add_pd(fix2,tx);
1115             fiy2             = _mm_add_pd(fiy2,ty);
1116             fiz2             = _mm_add_pd(fiz2,tz);
1117
1118             fjx2             = _mm_add_pd(fjx2,tx);
1119             fjy2             = _mm_add_pd(fjy2,ty);
1120             fjz2             = _mm_add_pd(fjz2,tz);
1121
1122             }
1123
1124             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1125
1126             /* Inner loop uses 358 flops */
1127         }
1128
1129         /* End of innermost loop */
1130
1131         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1132                                               f+i_coord_offset,fshift+i_shift_offset);
1133
1134         ggid                        = gid[iidx];
1135         /* Update potential energies */
1136         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1137         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1138
1139         /* Increment number of inner iterations */
1140         inneriter                  += j_index_end - j_index_start;
1141
1142         /* Outer loop uses 20 flops */
1143     }
1144
1145     /* Increment number of outer iterations */
1146     outeriter        += nri;
1147
1148     /* Update outer/inner flops */
1149
1150     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*358);
1151 }
1152 /*
1153  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse4_1_double
1154  * Electrostatics interaction: ReactionField
1155  * VdW interaction:            LennardJones
1156  * Geometry:                   Water3-Water3
1157  * Calculate force/pot:        Force
1158  */
1159 void
1160 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse4_1_double
1161                     (t_nblist                    * gmx_restrict       nlist,
1162                      rvec                        * gmx_restrict          xx,
1163                      rvec                        * gmx_restrict          ff,
1164                      t_forcerec                  * gmx_restrict          fr,
1165                      t_mdatoms                   * gmx_restrict     mdatoms,
1166                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1167                      t_nrnb                      * gmx_restrict        nrnb)
1168 {
1169     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1170      * just 0 for non-waters.
1171      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1172      * jnr indices corresponding to data put in the four positions in the SIMD register.
1173      */
1174     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1175     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1176     int              jnrA,jnrB;
1177     int              j_coord_offsetA,j_coord_offsetB;
1178     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1179     real             rcutoff_scalar;
1180     real             *shiftvec,*fshift,*x,*f;
1181     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1182     int              vdwioffset0;
1183     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1184     int              vdwioffset1;
1185     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1186     int              vdwioffset2;
1187     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1188     int              vdwjidx0A,vdwjidx0B;
1189     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1190     int              vdwjidx1A,vdwjidx1B;
1191     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1192     int              vdwjidx2A,vdwjidx2B;
1193     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1194     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1195     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1196     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1197     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1198     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1199     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1200     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1201     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1202     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1203     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1204     real             *charge;
1205     int              nvdwtype;
1206     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1207     int              *vdwtype;
1208     real             *vdwparam;
1209     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1210     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1211     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1212     real             rswitch_scalar,d_scalar;
1213     __m128d          dummy_mask,cutoff_mask;
1214     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1215     __m128d          one     = _mm_set1_pd(1.0);
1216     __m128d          two     = _mm_set1_pd(2.0);
1217     x                = xx[0];
1218     f                = ff[0];
1219
1220     nri              = nlist->nri;
1221     iinr             = nlist->iinr;
1222     jindex           = nlist->jindex;
1223     jjnr             = nlist->jjnr;
1224     shiftidx         = nlist->shift;
1225     gid              = nlist->gid;
1226     shiftvec         = fr->shift_vec[0];
1227     fshift           = fr->fshift[0];
1228     facel            = _mm_set1_pd(fr->epsfac);
1229     charge           = mdatoms->chargeA;
1230     krf              = _mm_set1_pd(fr->ic->k_rf);
1231     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1232     crf              = _mm_set1_pd(fr->ic->c_rf);
1233     nvdwtype         = fr->ntype;
1234     vdwparam         = fr->nbfp;
1235     vdwtype          = mdatoms->typeA;
1236
1237     /* Setup water-specific parameters */
1238     inr              = nlist->iinr[0];
1239     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1240     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1241     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1242     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1243
1244     jq0              = _mm_set1_pd(charge[inr+0]);
1245     jq1              = _mm_set1_pd(charge[inr+1]);
1246     jq2              = _mm_set1_pd(charge[inr+2]);
1247     vdwjidx0A        = 2*vdwtype[inr+0];
1248     qq00             = _mm_mul_pd(iq0,jq0);
1249     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1250     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1251     qq01             = _mm_mul_pd(iq0,jq1);
1252     qq02             = _mm_mul_pd(iq0,jq2);
1253     qq10             = _mm_mul_pd(iq1,jq0);
1254     qq11             = _mm_mul_pd(iq1,jq1);
1255     qq12             = _mm_mul_pd(iq1,jq2);
1256     qq20             = _mm_mul_pd(iq2,jq0);
1257     qq21             = _mm_mul_pd(iq2,jq1);
1258     qq22             = _mm_mul_pd(iq2,jq2);
1259
1260     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1261     rcutoff_scalar   = fr->rcoulomb;
1262     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1263     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1264
1265     rswitch_scalar   = fr->rvdw_switch;
1266     rswitch          = _mm_set1_pd(rswitch_scalar);
1267     /* Setup switch parameters */
1268     d_scalar         = rcutoff_scalar-rswitch_scalar;
1269     d                = _mm_set1_pd(d_scalar);
1270     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1271     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1272     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1273     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1274     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1275     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1276
1277     /* Avoid stupid compiler warnings */
1278     jnrA = jnrB = 0;
1279     j_coord_offsetA = 0;
1280     j_coord_offsetB = 0;
1281
1282     outeriter        = 0;
1283     inneriter        = 0;
1284
1285     /* Start outer loop over neighborlists */
1286     for(iidx=0; iidx<nri; iidx++)
1287     {
1288         /* Load shift vector for this list */
1289         i_shift_offset   = DIM*shiftidx[iidx];
1290
1291         /* Load limits for loop over neighbors */
1292         j_index_start    = jindex[iidx];
1293         j_index_end      = jindex[iidx+1];
1294
1295         /* Get outer coordinate index */
1296         inr              = iinr[iidx];
1297         i_coord_offset   = DIM*inr;
1298
1299         /* Load i particle coords and add shift vector */
1300         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1301                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1302
1303         fix0             = _mm_setzero_pd();
1304         fiy0             = _mm_setzero_pd();
1305         fiz0             = _mm_setzero_pd();
1306         fix1             = _mm_setzero_pd();
1307         fiy1             = _mm_setzero_pd();
1308         fiz1             = _mm_setzero_pd();
1309         fix2             = _mm_setzero_pd();
1310         fiy2             = _mm_setzero_pd();
1311         fiz2             = _mm_setzero_pd();
1312
1313         /* Start inner kernel loop */
1314         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1315         {
1316
1317             /* Get j neighbor index, and coordinate index */
1318             jnrA             = jjnr[jidx];
1319             jnrB             = jjnr[jidx+1];
1320             j_coord_offsetA  = DIM*jnrA;
1321             j_coord_offsetB  = DIM*jnrB;
1322
1323             /* load j atom coordinates */
1324             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1325                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1326
1327             /* Calculate displacement vector */
1328             dx00             = _mm_sub_pd(ix0,jx0);
1329             dy00             = _mm_sub_pd(iy0,jy0);
1330             dz00             = _mm_sub_pd(iz0,jz0);
1331             dx01             = _mm_sub_pd(ix0,jx1);
1332             dy01             = _mm_sub_pd(iy0,jy1);
1333             dz01             = _mm_sub_pd(iz0,jz1);
1334             dx02             = _mm_sub_pd(ix0,jx2);
1335             dy02             = _mm_sub_pd(iy0,jy2);
1336             dz02             = _mm_sub_pd(iz0,jz2);
1337             dx10             = _mm_sub_pd(ix1,jx0);
1338             dy10             = _mm_sub_pd(iy1,jy0);
1339             dz10             = _mm_sub_pd(iz1,jz0);
1340             dx11             = _mm_sub_pd(ix1,jx1);
1341             dy11             = _mm_sub_pd(iy1,jy1);
1342             dz11             = _mm_sub_pd(iz1,jz1);
1343             dx12             = _mm_sub_pd(ix1,jx2);
1344             dy12             = _mm_sub_pd(iy1,jy2);
1345             dz12             = _mm_sub_pd(iz1,jz2);
1346             dx20             = _mm_sub_pd(ix2,jx0);
1347             dy20             = _mm_sub_pd(iy2,jy0);
1348             dz20             = _mm_sub_pd(iz2,jz0);
1349             dx21             = _mm_sub_pd(ix2,jx1);
1350             dy21             = _mm_sub_pd(iy2,jy1);
1351             dz21             = _mm_sub_pd(iz2,jz1);
1352             dx22             = _mm_sub_pd(ix2,jx2);
1353             dy22             = _mm_sub_pd(iy2,jy2);
1354             dz22             = _mm_sub_pd(iz2,jz2);
1355
1356             /* Calculate squared distance and things based on it */
1357             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1358             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1359             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1360             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1361             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1362             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1363             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1364             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1365             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1366
1367             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1368             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1369             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1370             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1371             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1372             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1373             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1374             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1375             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1376
1377             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1378             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1379             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1380             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1381             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1382             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1383             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1384             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1385             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1386
1387             fjx0             = _mm_setzero_pd();
1388             fjy0             = _mm_setzero_pd();
1389             fjz0             = _mm_setzero_pd();
1390             fjx1             = _mm_setzero_pd();
1391             fjy1             = _mm_setzero_pd();
1392             fjz1             = _mm_setzero_pd();
1393             fjx2             = _mm_setzero_pd();
1394             fjy2             = _mm_setzero_pd();
1395             fjz2             = _mm_setzero_pd();
1396
1397             /**************************
1398              * CALCULATE INTERACTIONS *
1399              **************************/
1400
1401             if (gmx_mm_any_lt(rsq00,rcutoff2))
1402             {
1403
1404             r00              = _mm_mul_pd(rsq00,rinv00);
1405
1406             /* REACTION-FIELD ELECTROSTATICS */
1407             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1408
1409             /* LENNARD-JONES DISPERSION/REPULSION */
1410
1411             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1412             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1413             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1414             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1415             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1416
1417             d                = _mm_sub_pd(r00,rswitch);
1418             d                = _mm_max_pd(d,_mm_setzero_pd());
1419             d2               = _mm_mul_pd(d,d);
1420             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)))))));
1421
1422             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1423
1424             /* Evaluate switch function */
1425             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1426             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1427             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1428
1429             fscal            = _mm_add_pd(felec,fvdw);
1430
1431             fscal            = _mm_and_pd(fscal,cutoff_mask);
1432
1433             /* Calculate temporary vectorial force */
1434             tx               = _mm_mul_pd(fscal,dx00);
1435             ty               = _mm_mul_pd(fscal,dy00);
1436             tz               = _mm_mul_pd(fscal,dz00);
1437
1438             /* Update vectorial force */
1439             fix0             = _mm_add_pd(fix0,tx);
1440             fiy0             = _mm_add_pd(fiy0,ty);
1441             fiz0             = _mm_add_pd(fiz0,tz);
1442
1443             fjx0             = _mm_add_pd(fjx0,tx);
1444             fjy0             = _mm_add_pd(fjy0,ty);
1445             fjz0             = _mm_add_pd(fjz0,tz);
1446
1447             }
1448
1449             /**************************
1450              * CALCULATE INTERACTIONS *
1451              **************************/
1452
1453             if (gmx_mm_any_lt(rsq01,rcutoff2))
1454             {
1455
1456             /* REACTION-FIELD ELECTROSTATICS */
1457             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1458
1459             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1460
1461             fscal            = felec;
1462
1463             fscal            = _mm_and_pd(fscal,cutoff_mask);
1464
1465             /* Calculate temporary vectorial force */
1466             tx               = _mm_mul_pd(fscal,dx01);
1467             ty               = _mm_mul_pd(fscal,dy01);
1468             tz               = _mm_mul_pd(fscal,dz01);
1469
1470             /* Update vectorial force */
1471             fix0             = _mm_add_pd(fix0,tx);
1472             fiy0             = _mm_add_pd(fiy0,ty);
1473             fiz0             = _mm_add_pd(fiz0,tz);
1474
1475             fjx1             = _mm_add_pd(fjx1,tx);
1476             fjy1             = _mm_add_pd(fjy1,ty);
1477             fjz1             = _mm_add_pd(fjz1,tz);
1478
1479             }
1480
1481             /**************************
1482              * CALCULATE INTERACTIONS *
1483              **************************/
1484
1485             if (gmx_mm_any_lt(rsq02,rcutoff2))
1486             {
1487
1488             /* REACTION-FIELD ELECTROSTATICS */
1489             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1490
1491             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1492
1493             fscal            = felec;
1494
1495             fscal            = _mm_and_pd(fscal,cutoff_mask);
1496
1497             /* Calculate temporary vectorial force */
1498             tx               = _mm_mul_pd(fscal,dx02);
1499             ty               = _mm_mul_pd(fscal,dy02);
1500             tz               = _mm_mul_pd(fscal,dz02);
1501
1502             /* Update vectorial force */
1503             fix0             = _mm_add_pd(fix0,tx);
1504             fiy0             = _mm_add_pd(fiy0,ty);
1505             fiz0             = _mm_add_pd(fiz0,tz);
1506
1507             fjx2             = _mm_add_pd(fjx2,tx);
1508             fjy2             = _mm_add_pd(fjy2,ty);
1509             fjz2             = _mm_add_pd(fjz2,tz);
1510
1511             }
1512
1513             /**************************
1514              * CALCULATE INTERACTIONS *
1515              **************************/
1516
1517             if (gmx_mm_any_lt(rsq10,rcutoff2))
1518             {
1519
1520             /* REACTION-FIELD ELECTROSTATICS */
1521             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1522
1523             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1524
1525             fscal            = felec;
1526
1527             fscal            = _mm_and_pd(fscal,cutoff_mask);
1528
1529             /* Calculate temporary vectorial force */
1530             tx               = _mm_mul_pd(fscal,dx10);
1531             ty               = _mm_mul_pd(fscal,dy10);
1532             tz               = _mm_mul_pd(fscal,dz10);
1533
1534             /* Update vectorial force */
1535             fix1             = _mm_add_pd(fix1,tx);
1536             fiy1             = _mm_add_pd(fiy1,ty);
1537             fiz1             = _mm_add_pd(fiz1,tz);
1538
1539             fjx0             = _mm_add_pd(fjx0,tx);
1540             fjy0             = _mm_add_pd(fjy0,ty);
1541             fjz0             = _mm_add_pd(fjz0,tz);
1542
1543             }
1544
1545             /**************************
1546              * CALCULATE INTERACTIONS *
1547              **************************/
1548
1549             if (gmx_mm_any_lt(rsq11,rcutoff2))
1550             {
1551
1552             /* REACTION-FIELD ELECTROSTATICS */
1553             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1554
1555             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1556
1557             fscal            = felec;
1558
1559             fscal            = _mm_and_pd(fscal,cutoff_mask);
1560
1561             /* Calculate temporary vectorial force */
1562             tx               = _mm_mul_pd(fscal,dx11);
1563             ty               = _mm_mul_pd(fscal,dy11);
1564             tz               = _mm_mul_pd(fscal,dz11);
1565
1566             /* Update vectorial force */
1567             fix1             = _mm_add_pd(fix1,tx);
1568             fiy1             = _mm_add_pd(fiy1,ty);
1569             fiz1             = _mm_add_pd(fiz1,tz);
1570
1571             fjx1             = _mm_add_pd(fjx1,tx);
1572             fjy1             = _mm_add_pd(fjy1,ty);
1573             fjz1             = _mm_add_pd(fjz1,tz);
1574
1575             }
1576
1577             /**************************
1578              * CALCULATE INTERACTIONS *
1579              **************************/
1580
1581             if (gmx_mm_any_lt(rsq12,rcutoff2))
1582             {
1583
1584             /* REACTION-FIELD ELECTROSTATICS */
1585             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1586
1587             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1588
1589             fscal            = felec;
1590
1591             fscal            = _mm_and_pd(fscal,cutoff_mask);
1592
1593             /* Calculate temporary vectorial force */
1594             tx               = _mm_mul_pd(fscal,dx12);
1595             ty               = _mm_mul_pd(fscal,dy12);
1596             tz               = _mm_mul_pd(fscal,dz12);
1597
1598             /* Update vectorial force */
1599             fix1             = _mm_add_pd(fix1,tx);
1600             fiy1             = _mm_add_pd(fiy1,ty);
1601             fiz1             = _mm_add_pd(fiz1,tz);
1602
1603             fjx2             = _mm_add_pd(fjx2,tx);
1604             fjy2             = _mm_add_pd(fjy2,ty);
1605             fjz2             = _mm_add_pd(fjz2,tz);
1606
1607             }
1608
1609             /**************************
1610              * CALCULATE INTERACTIONS *
1611              **************************/
1612
1613             if (gmx_mm_any_lt(rsq20,rcutoff2))
1614             {
1615
1616             /* REACTION-FIELD ELECTROSTATICS */
1617             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1618
1619             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1620
1621             fscal            = felec;
1622
1623             fscal            = _mm_and_pd(fscal,cutoff_mask);
1624
1625             /* Calculate temporary vectorial force */
1626             tx               = _mm_mul_pd(fscal,dx20);
1627             ty               = _mm_mul_pd(fscal,dy20);
1628             tz               = _mm_mul_pd(fscal,dz20);
1629
1630             /* Update vectorial force */
1631             fix2             = _mm_add_pd(fix2,tx);
1632             fiy2             = _mm_add_pd(fiy2,ty);
1633             fiz2             = _mm_add_pd(fiz2,tz);
1634
1635             fjx0             = _mm_add_pd(fjx0,tx);
1636             fjy0             = _mm_add_pd(fjy0,ty);
1637             fjz0             = _mm_add_pd(fjz0,tz);
1638
1639             }
1640
1641             /**************************
1642              * CALCULATE INTERACTIONS *
1643              **************************/
1644
1645             if (gmx_mm_any_lt(rsq21,rcutoff2))
1646             {
1647
1648             /* REACTION-FIELD ELECTROSTATICS */
1649             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1650
1651             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1652
1653             fscal            = felec;
1654
1655             fscal            = _mm_and_pd(fscal,cutoff_mask);
1656
1657             /* Calculate temporary vectorial force */
1658             tx               = _mm_mul_pd(fscal,dx21);
1659             ty               = _mm_mul_pd(fscal,dy21);
1660             tz               = _mm_mul_pd(fscal,dz21);
1661
1662             /* Update vectorial force */
1663             fix2             = _mm_add_pd(fix2,tx);
1664             fiy2             = _mm_add_pd(fiy2,ty);
1665             fiz2             = _mm_add_pd(fiz2,tz);
1666
1667             fjx1             = _mm_add_pd(fjx1,tx);
1668             fjy1             = _mm_add_pd(fjy1,ty);
1669             fjz1             = _mm_add_pd(fjz1,tz);
1670
1671             }
1672
1673             /**************************
1674              * CALCULATE INTERACTIONS *
1675              **************************/
1676
1677             if (gmx_mm_any_lt(rsq22,rcutoff2))
1678             {
1679
1680             /* REACTION-FIELD ELECTROSTATICS */
1681             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1682
1683             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1684
1685             fscal            = felec;
1686
1687             fscal            = _mm_and_pd(fscal,cutoff_mask);
1688
1689             /* Calculate temporary vectorial force */
1690             tx               = _mm_mul_pd(fscal,dx22);
1691             ty               = _mm_mul_pd(fscal,dy22);
1692             tz               = _mm_mul_pd(fscal,dz22);
1693
1694             /* Update vectorial force */
1695             fix2             = _mm_add_pd(fix2,tx);
1696             fiy2             = _mm_add_pd(fiy2,ty);
1697             fiz2             = _mm_add_pd(fiz2,tz);
1698
1699             fjx2             = _mm_add_pd(fjx2,tx);
1700             fjy2             = _mm_add_pd(fjy2,ty);
1701             fjz2             = _mm_add_pd(fjz2,tz);
1702
1703             }
1704
1705             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1706
1707             /* Inner loop uses 301 flops */
1708         }
1709
1710         if(jidx<j_index_end)
1711         {
1712
1713             jnrA             = jjnr[jidx];
1714             j_coord_offsetA  = DIM*jnrA;
1715
1716             /* load j atom coordinates */
1717             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1718                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1719
1720             /* Calculate displacement vector */
1721             dx00             = _mm_sub_pd(ix0,jx0);
1722             dy00             = _mm_sub_pd(iy0,jy0);
1723             dz00             = _mm_sub_pd(iz0,jz0);
1724             dx01             = _mm_sub_pd(ix0,jx1);
1725             dy01             = _mm_sub_pd(iy0,jy1);
1726             dz01             = _mm_sub_pd(iz0,jz1);
1727             dx02             = _mm_sub_pd(ix0,jx2);
1728             dy02             = _mm_sub_pd(iy0,jy2);
1729             dz02             = _mm_sub_pd(iz0,jz2);
1730             dx10             = _mm_sub_pd(ix1,jx0);
1731             dy10             = _mm_sub_pd(iy1,jy0);
1732             dz10             = _mm_sub_pd(iz1,jz0);
1733             dx11             = _mm_sub_pd(ix1,jx1);
1734             dy11             = _mm_sub_pd(iy1,jy1);
1735             dz11             = _mm_sub_pd(iz1,jz1);
1736             dx12             = _mm_sub_pd(ix1,jx2);
1737             dy12             = _mm_sub_pd(iy1,jy2);
1738             dz12             = _mm_sub_pd(iz1,jz2);
1739             dx20             = _mm_sub_pd(ix2,jx0);
1740             dy20             = _mm_sub_pd(iy2,jy0);
1741             dz20             = _mm_sub_pd(iz2,jz0);
1742             dx21             = _mm_sub_pd(ix2,jx1);
1743             dy21             = _mm_sub_pd(iy2,jy1);
1744             dz21             = _mm_sub_pd(iz2,jz1);
1745             dx22             = _mm_sub_pd(ix2,jx2);
1746             dy22             = _mm_sub_pd(iy2,jy2);
1747             dz22             = _mm_sub_pd(iz2,jz2);
1748
1749             /* Calculate squared distance and things based on it */
1750             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1751             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1752             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1753             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1754             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1755             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1756             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1757             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1758             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1759
1760             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1761             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1762             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1763             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1764             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1765             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1766             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1767             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1768             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1769
1770             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1771             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1772             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1773             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1774             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1775             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1776             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1777             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1778             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1779
1780             fjx0             = _mm_setzero_pd();
1781             fjy0             = _mm_setzero_pd();
1782             fjz0             = _mm_setzero_pd();
1783             fjx1             = _mm_setzero_pd();
1784             fjy1             = _mm_setzero_pd();
1785             fjz1             = _mm_setzero_pd();
1786             fjx2             = _mm_setzero_pd();
1787             fjy2             = _mm_setzero_pd();
1788             fjz2             = _mm_setzero_pd();
1789
1790             /**************************
1791              * CALCULATE INTERACTIONS *
1792              **************************/
1793
1794             if (gmx_mm_any_lt(rsq00,rcutoff2))
1795             {
1796
1797             r00              = _mm_mul_pd(rsq00,rinv00);
1798
1799             /* REACTION-FIELD ELECTROSTATICS */
1800             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1801
1802             /* LENNARD-JONES DISPERSION/REPULSION */
1803
1804             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1805             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1806             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1807             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1808             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1809
1810             d                = _mm_sub_pd(r00,rswitch);
1811             d                = _mm_max_pd(d,_mm_setzero_pd());
1812             d2               = _mm_mul_pd(d,d);
1813             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)))))));
1814
1815             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1816
1817             /* Evaluate switch function */
1818             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1819             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1820             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1821
1822             fscal            = _mm_add_pd(felec,fvdw);
1823
1824             fscal            = _mm_and_pd(fscal,cutoff_mask);
1825
1826             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1827
1828             /* Calculate temporary vectorial force */
1829             tx               = _mm_mul_pd(fscal,dx00);
1830             ty               = _mm_mul_pd(fscal,dy00);
1831             tz               = _mm_mul_pd(fscal,dz00);
1832
1833             /* Update vectorial force */
1834             fix0             = _mm_add_pd(fix0,tx);
1835             fiy0             = _mm_add_pd(fiy0,ty);
1836             fiz0             = _mm_add_pd(fiz0,tz);
1837
1838             fjx0             = _mm_add_pd(fjx0,tx);
1839             fjy0             = _mm_add_pd(fjy0,ty);
1840             fjz0             = _mm_add_pd(fjz0,tz);
1841
1842             }
1843
1844             /**************************
1845              * CALCULATE INTERACTIONS *
1846              **************************/
1847
1848             if (gmx_mm_any_lt(rsq01,rcutoff2))
1849             {
1850
1851             /* REACTION-FIELD ELECTROSTATICS */
1852             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1853
1854             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1855
1856             fscal            = felec;
1857
1858             fscal            = _mm_and_pd(fscal,cutoff_mask);
1859
1860             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1861
1862             /* Calculate temporary vectorial force */
1863             tx               = _mm_mul_pd(fscal,dx01);
1864             ty               = _mm_mul_pd(fscal,dy01);
1865             tz               = _mm_mul_pd(fscal,dz01);
1866
1867             /* Update vectorial force */
1868             fix0             = _mm_add_pd(fix0,tx);
1869             fiy0             = _mm_add_pd(fiy0,ty);
1870             fiz0             = _mm_add_pd(fiz0,tz);
1871
1872             fjx1             = _mm_add_pd(fjx1,tx);
1873             fjy1             = _mm_add_pd(fjy1,ty);
1874             fjz1             = _mm_add_pd(fjz1,tz);
1875
1876             }
1877
1878             /**************************
1879              * CALCULATE INTERACTIONS *
1880              **************************/
1881
1882             if (gmx_mm_any_lt(rsq02,rcutoff2))
1883             {
1884
1885             /* REACTION-FIELD ELECTROSTATICS */
1886             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1887
1888             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1889
1890             fscal            = felec;
1891
1892             fscal            = _mm_and_pd(fscal,cutoff_mask);
1893
1894             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1895
1896             /* Calculate temporary vectorial force */
1897             tx               = _mm_mul_pd(fscal,dx02);
1898             ty               = _mm_mul_pd(fscal,dy02);
1899             tz               = _mm_mul_pd(fscal,dz02);
1900
1901             /* Update vectorial force */
1902             fix0             = _mm_add_pd(fix0,tx);
1903             fiy0             = _mm_add_pd(fiy0,ty);
1904             fiz0             = _mm_add_pd(fiz0,tz);
1905
1906             fjx2             = _mm_add_pd(fjx2,tx);
1907             fjy2             = _mm_add_pd(fjy2,ty);
1908             fjz2             = _mm_add_pd(fjz2,tz);
1909
1910             }
1911
1912             /**************************
1913              * CALCULATE INTERACTIONS *
1914              **************************/
1915
1916             if (gmx_mm_any_lt(rsq10,rcutoff2))
1917             {
1918
1919             /* REACTION-FIELD ELECTROSTATICS */
1920             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1921
1922             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1923
1924             fscal            = felec;
1925
1926             fscal            = _mm_and_pd(fscal,cutoff_mask);
1927
1928             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1929
1930             /* Calculate temporary vectorial force */
1931             tx               = _mm_mul_pd(fscal,dx10);
1932             ty               = _mm_mul_pd(fscal,dy10);
1933             tz               = _mm_mul_pd(fscal,dz10);
1934
1935             /* Update vectorial force */
1936             fix1             = _mm_add_pd(fix1,tx);
1937             fiy1             = _mm_add_pd(fiy1,ty);
1938             fiz1             = _mm_add_pd(fiz1,tz);
1939
1940             fjx0             = _mm_add_pd(fjx0,tx);
1941             fjy0             = _mm_add_pd(fjy0,ty);
1942             fjz0             = _mm_add_pd(fjz0,tz);
1943
1944             }
1945
1946             /**************************
1947              * CALCULATE INTERACTIONS *
1948              **************************/
1949
1950             if (gmx_mm_any_lt(rsq11,rcutoff2))
1951             {
1952
1953             /* REACTION-FIELD ELECTROSTATICS */
1954             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1955
1956             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1957
1958             fscal            = felec;
1959
1960             fscal            = _mm_and_pd(fscal,cutoff_mask);
1961
1962             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1963
1964             /* Calculate temporary vectorial force */
1965             tx               = _mm_mul_pd(fscal,dx11);
1966             ty               = _mm_mul_pd(fscal,dy11);
1967             tz               = _mm_mul_pd(fscal,dz11);
1968
1969             /* Update vectorial force */
1970             fix1             = _mm_add_pd(fix1,tx);
1971             fiy1             = _mm_add_pd(fiy1,ty);
1972             fiz1             = _mm_add_pd(fiz1,tz);
1973
1974             fjx1             = _mm_add_pd(fjx1,tx);
1975             fjy1             = _mm_add_pd(fjy1,ty);
1976             fjz1             = _mm_add_pd(fjz1,tz);
1977
1978             }
1979
1980             /**************************
1981              * CALCULATE INTERACTIONS *
1982              **************************/
1983
1984             if (gmx_mm_any_lt(rsq12,rcutoff2))
1985             {
1986
1987             /* REACTION-FIELD ELECTROSTATICS */
1988             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1989
1990             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1991
1992             fscal            = felec;
1993
1994             fscal            = _mm_and_pd(fscal,cutoff_mask);
1995
1996             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1997
1998             /* Calculate temporary vectorial force */
1999             tx               = _mm_mul_pd(fscal,dx12);
2000             ty               = _mm_mul_pd(fscal,dy12);
2001             tz               = _mm_mul_pd(fscal,dz12);
2002
2003             /* Update vectorial force */
2004             fix1             = _mm_add_pd(fix1,tx);
2005             fiy1             = _mm_add_pd(fiy1,ty);
2006             fiz1             = _mm_add_pd(fiz1,tz);
2007
2008             fjx2             = _mm_add_pd(fjx2,tx);
2009             fjy2             = _mm_add_pd(fjy2,ty);
2010             fjz2             = _mm_add_pd(fjz2,tz);
2011
2012             }
2013
2014             /**************************
2015              * CALCULATE INTERACTIONS *
2016              **************************/
2017
2018             if (gmx_mm_any_lt(rsq20,rcutoff2))
2019             {
2020
2021             /* REACTION-FIELD ELECTROSTATICS */
2022             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
2023
2024             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2025
2026             fscal            = felec;
2027
2028             fscal            = _mm_and_pd(fscal,cutoff_mask);
2029
2030             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2031
2032             /* Calculate temporary vectorial force */
2033             tx               = _mm_mul_pd(fscal,dx20);
2034             ty               = _mm_mul_pd(fscal,dy20);
2035             tz               = _mm_mul_pd(fscal,dz20);
2036
2037             /* Update vectorial force */
2038             fix2             = _mm_add_pd(fix2,tx);
2039             fiy2             = _mm_add_pd(fiy2,ty);
2040             fiz2             = _mm_add_pd(fiz2,tz);
2041
2042             fjx0             = _mm_add_pd(fjx0,tx);
2043             fjy0             = _mm_add_pd(fjy0,ty);
2044             fjz0             = _mm_add_pd(fjz0,tz);
2045
2046             }
2047
2048             /**************************
2049              * CALCULATE INTERACTIONS *
2050              **************************/
2051
2052             if (gmx_mm_any_lt(rsq21,rcutoff2))
2053             {
2054
2055             /* REACTION-FIELD ELECTROSTATICS */
2056             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2057
2058             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2059
2060             fscal            = felec;
2061
2062             fscal            = _mm_and_pd(fscal,cutoff_mask);
2063
2064             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2065
2066             /* Calculate temporary vectorial force */
2067             tx               = _mm_mul_pd(fscal,dx21);
2068             ty               = _mm_mul_pd(fscal,dy21);
2069             tz               = _mm_mul_pd(fscal,dz21);
2070
2071             /* Update vectorial force */
2072             fix2             = _mm_add_pd(fix2,tx);
2073             fiy2             = _mm_add_pd(fiy2,ty);
2074             fiz2             = _mm_add_pd(fiz2,tz);
2075
2076             fjx1             = _mm_add_pd(fjx1,tx);
2077             fjy1             = _mm_add_pd(fjy1,ty);
2078             fjz1             = _mm_add_pd(fjz1,tz);
2079
2080             }
2081
2082             /**************************
2083              * CALCULATE INTERACTIONS *
2084              **************************/
2085
2086             if (gmx_mm_any_lt(rsq22,rcutoff2))
2087             {
2088
2089             /* REACTION-FIELD ELECTROSTATICS */
2090             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2091
2092             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2093
2094             fscal            = felec;
2095
2096             fscal            = _mm_and_pd(fscal,cutoff_mask);
2097
2098             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2099
2100             /* Calculate temporary vectorial force */
2101             tx               = _mm_mul_pd(fscal,dx22);
2102             ty               = _mm_mul_pd(fscal,dy22);
2103             tz               = _mm_mul_pd(fscal,dz22);
2104
2105             /* Update vectorial force */
2106             fix2             = _mm_add_pd(fix2,tx);
2107             fiy2             = _mm_add_pd(fiy2,ty);
2108             fiz2             = _mm_add_pd(fiz2,tz);
2109
2110             fjx2             = _mm_add_pd(fjx2,tx);
2111             fjy2             = _mm_add_pd(fjy2,ty);
2112             fjz2             = _mm_add_pd(fjz2,tz);
2113
2114             }
2115
2116             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2117
2118             /* Inner loop uses 301 flops */
2119         }
2120
2121         /* End of innermost loop */
2122
2123         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2124                                               f+i_coord_offset,fshift+i_shift_offset);
2125
2126         /* Increment number of inner iterations */
2127         inneriter                  += j_index_end - j_index_start;
2128
2129         /* Outer loop uses 18 flops */
2130     }
2131
2132     /* Increment number of outer iterations */
2133     outeriter        += nri;
2134
2135     /* Update outer/inner flops */
2136
2137     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*301);
2138 }