src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRF_VdwCSTab_GeomW3W3_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse2_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse2_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B;
  91     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B;
  93     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 110     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 111     __m128i          vfitab;
 112     __m128i          ifour       = _mm_set1_epi32(4);
 113     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 114     real             *vftab;
 115     __m128d          dummy_mask,cutoff_mask;
 116     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 117     __m128d          one     = _mm_set1_pd(1.0);
 118     __m128d          two     = _mm_set1_pd(2.0);
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = _mm_set1_pd(fr->epsfac);
 131     charge           = mdatoms->chargeA;
 132     krf              = _mm_set1_pd(fr->ic->k_rf);
 133     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 134     crf              = _mm_set1_pd(fr->ic->c_rf);
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     vftab            = kernel_data->table_vdw->data;
 140     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 145     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 146     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 147     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149     jq0              = _mm_set1_pd(charge[inr+0]);
 150     jq1              = _mm_set1_pd(charge[inr+1]);
 151     jq2              = _mm_set1_pd(charge[inr+2]);
 152     vdwjidx0A        = 2*vdwtype[inr+0];
 153     qq00             = _mm_mul_pd(iq0,jq0);
 154     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq01             = _mm_mul_pd(iq0,jq1);
 157     qq02             = _mm_mul_pd(iq0,jq2);
 158     qq10             = _mm_mul_pd(iq1,jq0);
 159     qq11             = _mm_mul_pd(iq1,jq1);
 160     qq12             = _mm_mul_pd(iq1,jq2);
 161     qq20             = _mm_mul_pd(iq2,jq0);
 162     qq21             = _mm_mul_pd(iq2,jq1);
 163     qq22             = _mm_mul_pd(iq2,jq2);
 164
 165     /* Avoid stupid compiler warnings */
 166     jnrA = jnrB = 0;
 167     j_coord_offsetA = 0;
 168     j_coord_offsetB = 0;
 169
 170     outeriter        = 0;
 171     inneriter        = 0;
 172
 173     /* Start outer loop over neighborlists */
 174     for(iidx=0; iidx<nri; iidx++)
 175     {
 176         /* Load shift vector for this list */
 177         i_shift_offset   = DIM*shiftidx[iidx];
 178
 179         /* Load limits for loop over neighbors */
 180         j_index_start    = jindex[iidx];
 181         j_index_end      = jindex[iidx+1];
 182
 183         /* Get outer coordinate index */
 184         inr              = iinr[iidx];
 185         i_coord_offset   = DIM*inr;
 186
 187         /* Load i particle coords and add shift vector */
 188         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 189                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 190
 191         fix0             = _mm_setzero_pd();
 192         fiy0             = _mm_setzero_pd();
 193         fiz0             = _mm_setzero_pd();
 194         fix1             = _mm_setzero_pd();
 195         fiy1             = _mm_setzero_pd();
 196         fiz1             = _mm_setzero_pd();
 197         fix2             = _mm_setzero_pd();
 198         fiy2             = _mm_setzero_pd();
 199         fiz2             = _mm_setzero_pd();
 200
 201         /* Reset potential sums */
 202         velecsum         = _mm_setzero_pd();
 203         vvdwsum          = _mm_setzero_pd();
 204
 205         /* Start inner kernel loop */
 206         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 207         {
 208
 209             /* Get j neighbor index, and coordinate index */
 210             jnrA             = jjnr[jidx];
 211             jnrB             = jjnr[jidx+1];
 212             j_coord_offsetA  = DIM*jnrA;
 213             j_coord_offsetB  = DIM*jnrB;
 214
 215             /* load j atom coordinates */
 216             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 217                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 218
 219             /* Calculate displacement vector */
 220             dx00             = _mm_sub_pd(ix0,jx0);
 221             dy00             = _mm_sub_pd(iy0,jy0);
 222             dz00             = _mm_sub_pd(iz0,jz0);
 223             dx01             = _mm_sub_pd(ix0,jx1);
 224             dy01             = _mm_sub_pd(iy0,jy1);
 225             dz01             = _mm_sub_pd(iz0,jz1);
 226             dx02             = _mm_sub_pd(ix0,jx2);
 227             dy02             = _mm_sub_pd(iy0,jy2);
 228             dz02             = _mm_sub_pd(iz0,jz2);
 229             dx10             = _mm_sub_pd(ix1,jx0);
 230             dy10             = _mm_sub_pd(iy1,jy0);
 231             dz10             = _mm_sub_pd(iz1,jz0);
 232             dx11             = _mm_sub_pd(ix1,jx1);
 233             dy11             = _mm_sub_pd(iy1,jy1);
 234             dz11             = _mm_sub_pd(iz1,jz1);
 235             dx12             = _mm_sub_pd(ix1,jx2);
 236             dy12             = _mm_sub_pd(iy1,jy2);
 237             dz12             = _mm_sub_pd(iz1,jz2);
 238             dx20             = _mm_sub_pd(ix2,jx0);
 239             dy20             = _mm_sub_pd(iy2,jy0);
 240             dz20             = _mm_sub_pd(iz2,jz0);
 241             dx21             = _mm_sub_pd(ix2,jx1);
 242             dy21             = _mm_sub_pd(iy2,jy1);
 243             dz21             = _mm_sub_pd(iz2,jz1);
 244             dx22             = _mm_sub_pd(ix2,jx2);
 245             dy22             = _mm_sub_pd(iy2,jy2);
 246             dz22             = _mm_sub_pd(iz2,jz2);
 247
 248             /* Calculate squared distance and things based on it */
 249             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 250             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 251             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 252             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 253             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 254             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 255             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 256             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 257             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 258
 259             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 260             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 261             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 262             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 263             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 264             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 265             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 266             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 267             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 268
 269             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 270             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 271             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 272             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 273             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 274             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 275             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 276             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 277             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 278
 279             fjx0             = _mm_setzero_pd();
 280             fjy0             = _mm_setzero_pd();
 281             fjz0             = _mm_setzero_pd();
 282             fjx1             = _mm_setzero_pd();
 283             fjy1             = _mm_setzero_pd();
 284             fjz1             = _mm_setzero_pd();
 285             fjx2             = _mm_setzero_pd();
 286             fjy2             = _mm_setzero_pd();
 287             fjz2             = _mm_setzero_pd();
 288
 289             /**************************
 290              * CALCULATE INTERACTIONS *
 291              **************************/
 292
 293             r00              = _mm_mul_pd(rsq00,rinv00);
 294
 295             /* Calculate table index by multiplying r with table scale and truncate to integer */
 296             rt               = _mm_mul_pd(r00,vftabscale);
 297             vfitab           = _mm_cvttpd_epi32(rt);
 298             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 299             vfitab           = _mm_slli_epi32(vfitab,3);
 300
 301             /* REACTION-FIELD ELECTROSTATICS */
 302             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 303             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 304
 305             /* CUBIC SPLINE TABLE DISPERSION */
 306             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 307             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 308             GMX_MM_TRANSPOSE2_PD(Y,F);
 309             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 310             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 311             GMX_MM_TRANSPOSE2_PD(G,H);
 312             Heps             = _mm_mul_pd(vfeps,H);
 313             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 314             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 315             vvdw6            = _mm_mul_pd(c6_00,VV);
 316             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 317             fvdw6            = _mm_mul_pd(c6_00,FF);
 318
 319             /* CUBIC SPLINE TABLE REPULSION */
 320             vfitab           = _mm_add_epi32(vfitab,ifour);
 321             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 322             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 323             GMX_MM_TRANSPOSE2_PD(Y,F);
 324             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 325             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 326             GMX_MM_TRANSPOSE2_PD(G,H);
 327             Heps             = _mm_mul_pd(vfeps,H);
 328             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 329             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 330             vvdw12           = _mm_mul_pd(c12_00,VV);
 331             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 332             fvdw12           = _mm_mul_pd(c12_00,FF);
 333             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 334             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 335
 336             /* Update potential sum for this i atom from the interaction with this j atom. */
 337             velecsum         = _mm_add_pd(velecsum,velec);
 338             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 339
 340             fscal            = _mm_add_pd(felec,fvdw);
 341
 342             /* Calculate temporary vectorial force */
 343             tx               = _mm_mul_pd(fscal,dx00);
 344             ty               = _mm_mul_pd(fscal,dy00);
 345             tz               = _mm_mul_pd(fscal,dz00);
 346
 347             /* Update vectorial force */
 348             fix0             = _mm_add_pd(fix0,tx);
 349             fiy0             = _mm_add_pd(fiy0,ty);
 350             fiz0             = _mm_add_pd(fiz0,tz);
 351
 352             fjx0             = _mm_add_pd(fjx0,tx);
 353             fjy0             = _mm_add_pd(fjy0,ty);
 354             fjz0             = _mm_add_pd(fjz0,tz);
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             /* REACTION-FIELD ELECTROSTATICS */
 361             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 362             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 363
 364             /* Update potential sum for this i atom from the interaction with this j atom. */
 365             velecsum         = _mm_add_pd(velecsum,velec);
 366
 367             fscal            = felec;
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = _mm_mul_pd(fscal,dx01);
 371             ty               = _mm_mul_pd(fscal,dy01);
 372             tz               = _mm_mul_pd(fscal,dz01);
 373
 374             /* Update vectorial force */
 375             fix0             = _mm_add_pd(fix0,tx);
 376             fiy0             = _mm_add_pd(fiy0,ty);
 377             fiz0             = _mm_add_pd(fiz0,tz);
 378
 379             fjx1             = _mm_add_pd(fjx1,tx);
 380             fjy1             = _mm_add_pd(fjy1,ty);
 381             fjz1             = _mm_add_pd(fjz1,tz);
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             /* REACTION-FIELD ELECTROSTATICS */
 388             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 389             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 390
 391             /* Update potential sum for this i atom from the interaction with this j atom. */
 392             velecsum         = _mm_add_pd(velecsum,velec);
 393
 394             fscal            = felec;
 395
 396             /* Calculate temporary vectorial force */
 397             tx               = _mm_mul_pd(fscal,dx02);
 398             ty               = _mm_mul_pd(fscal,dy02);
 399             tz               = _mm_mul_pd(fscal,dz02);
 400
 401             /* Update vectorial force */
 402             fix0             = _mm_add_pd(fix0,tx);
 403             fiy0             = _mm_add_pd(fiy0,ty);
 404             fiz0             = _mm_add_pd(fiz0,tz);
 405
 406             fjx2             = _mm_add_pd(fjx2,tx);
 407             fjy2             = _mm_add_pd(fjy2,ty);
 408             fjz2             = _mm_add_pd(fjz2,tz);
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             /* REACTION-FIELD ELECTROSTATICS */
 415             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 416             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 417
 418             /* Update potential sum for this i atom from the interaction with this j atom. */
 419             velecsum         = _mm_add_pd(velecsum,velec);
 420
 421             fscal            = felec;
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = _mm_mul_pd(fscal,dx10);
 425             ty               = _mm_mul_pd(fscal,dy10);
 426             tz               = _mm_mul_pd(fscal,dz10);
 427
 428             /* Update vectorial force */
 429             fix1             = _mm_add_pd(fix1,tx);
 430             fiy1             = _mm_add_pd(fiy1,ty);
 431             fiz1             = _mm_add_pd(fiz1,tz);
 432
 433             fjx0             = _mm_add_pd(fjx0,tx);
 434             fjy0             = _mm_add_pd(fjy0,ty);
 435             fjz0             = _mm_add_pd(fjz0,tz);
 436
 437             /**************************
 438              * CALCULATE INTERACTIONS *
 439              **************************/
 440
 441             /* REACTION-FIELD ELECTROSTATICS */
 442             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 443             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 444
 445             /* Update potential sum for this i atom from the interaction with this j atom. */
 446             velecsum         = _mm_add_pd(velecsum,velec);
 447
 448             fscal            = felec;
 449
 450             /* Calculate temporary vectorial force */
 451             tx               = _mm_mul_pd(fscal,dx11);
 452             ty               = _mm_mul_pd(fscal,dy11);
 453             tz               = _mm_mul_pd(fscal,dz11);
 454
 455             /* Update vectorial force */
 456             fix1             = _mm_add_pd(fix1,tx);
 457             fiy1             = _mm_add_pd(fiy1,ty);
 458             fiz1             = _mm_add_pd(fiz1,tz);
 459
 460             fjx1             = _mm_add_pd(fjx1,tx);
 461             fjy1             = _mm_add_pd(fjy1,ty);
 462             fjz1             = _mm_add_pd(fjz1,tz);
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             /* REACTION-FIELD ELECTROSTATICS */
 469             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 470             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velecsum         = _mm_add_pd(velecsum,velec);
 474
 475             fscal            = felec;
 476
 477             /* Calculate temporary vectorial force */
 478             tx               = _mm_mul_pd(fscal,dx12);
 479             ty               = _mm_mul_pd(fscal,dy12);
 480             tz               = _mm_mul_pd(fscal,dz12);
 481
 482             /* Update vectorial force */
 483             fix1             = _mm_add_pd(fix1,tx);
 484             fiy1             = _mm_add_pd(fiy1,ty);
 485             fiz1             = _mm_add_pd(fiz1,tz);
 486
 487             fjx2             = _mm_add_pd(fjx2,tx);
 488             fjy2             = _mm_add_pd(fjy2,ty);
 489             fjz2             = _mm_add_pd(fjz2,tz);
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             /* REACTION-FIELD ELECTROSTATICS */
 496             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 497             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velecsum         = _mm_add_pd(velecsum,velec);
 501
 502             fscal            = felec;
 503
 504             /* Calculate temporary vectorial force */
 505             tx               = _mm_mul_pd(fscal,dx20);
 506             ty               = _mm_mul_pd(fscal,dy20);
 507             tz               = _mm_mul_pd(fscal,dz20);
 508
 509             /* Update vectorial force */
 510             fix2             = _mm_add_pd(fix2,tx);
 511             fiy2             = _mm_add_pd(fiy2,ty);
 512             fiz2             = _mm_add_pd(fiz2,tz);
 513
 514             fjx0             = _mm_add_pd(fjx0,tx);
 515             fjy0             = _mm_add_pd(fjy0,ty);
 516             fjz0             = _mm_add_pd(fjz0,tz);
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             /* REACTION-FIELD ELECTROSTATICS */
 523             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 524             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 525
 526             /* Update potential sum for this i atom from the interaction with this j atom. */
 527             velecsum         = _mm_add_pd(velecsum,velec);
 528
 529             fscal            = felec;
 530
 531             /* Calculate temporary vectorial force */
 532             tx               = _mm_mul_pd(fscal,dx21);
 533             ty               = _mm_mul_pd(fscal,dy21);
 534             tz               = _mm_mul_pd(fscal,dz21);
 535
 536             /* Update vectorial force */
 537             fix2             = _mm_add_pd(fix2,tx);
 538             fiy2             = _mm_add_pd(fiy2,ty);
 539             fiz2             = _mm_add_pd(fiz2,tz);
 540
 541             fjx1             = _mm_add_pd(fjx1,tx);
 542             fjy1             = _mm_add_pd(fjy1,ty);
 543             fjz1             = _mm_add_pd(fjz1,tz);
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             /* REACTION-FIELD ELECTROSTATICS */
 550             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 551             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 552
 553             /* Update potential sum for this i atom from the interaction with this j atom. */
 554             velecsum         = _mm_add_pd(velecsum,velec);
 555
 556             fscal            = felec;
 557
 558             /* Calculate temporary vectorial force */
 559             tx               = _mm_mul_pd(fscal,dx22);
 560             ty               = _mm_mul_pd(fscal,dy22);
 561             tz               = _mm_mul_pd(fscal,dz22);
 562
 563             /* Update vectorial force */
 564             fix2             = _mm_add_pd(fix2,tx);
 565             fiy2             = _mm_add_pd(fiy2,ty);
 566             fiz2             = _mm_add_pd(fiz2,tz);
 567
 568             fjx2             = _mm_add_pd(fjx2,tx);
 569             fjy2             = _mm_add_pd(fjy2,ty);
 570             fjz2             = _mm_add_pd(fjz2,tz);
 571
 572             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 573
 574             /* Inner loop uses 323 flops */
 575         }
 576
 577         if(jidx<j_index_end)
 578         {
 579
 580             jnrA             = jjnr[jidx];
 581             j_coord_offsetA  = DIM*jnrA;
 582
 583             /* load j atom coordinates */
 584             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 585                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 586
 587             /* Calculate displacement vector */
 588             dx00             = _mm_sub_pd(ix0,jx0);
 589             dy00             = _mm_sub_pd(iy0,jy0);
 590             dz00             = _mm_sub_pd(iz0,jz0);
 591             dx01             = _mm_sub_pd(ix0,jx1);
 592             dy01             = _mm_sub_pd(iy0,jy1);
 593             dz01             = _mm_sub_pd(iz0,jz1);
 594             dx02             = _mm_sub_pd(ix0,jx2);
 595             dy02             = _mm_sub_pd(iy0,jy2);
 596             dz02             = _mm_sub_pd(iz0,jz2);
 597             dx10             = _mm_sub_pd(ix1,jx0);
 598             dy10             = _mm_sub_pd(iy1,jy0);
 599             dz10             = _mm_sub_pd(iz1,jz0);
 600             dx11             = _mm_sub_pd(ix1,jx1);
 601             dy11             = _mm_sub_pd(iy1,jy1);
 602             dz11             = _mm_sub_pd(iz1,jz1);
 603             dx12             = _mm_sub_pd(ix1,jx2);
 604             dy12             = _mm_sub_pd(iy1,jy2);
 605             dz12             = _mm_sub_pd(iz1,jz2);
 606             dx20             = _mm_sub_pd(ix2,jx0);
 607             dy20             = _mm_sub_pd(iy2,jy0);
 608             dz20             = _mm_sub_pd(iz2,jz0);
 609             dx21             = _mm_sub_pd(ix2,jx1);
 610             dy21             = _mm_sub_pd(iy2,jy1);
 611             dz21             = _mm_sub_pd(iz2,jz1);
 612             dx22             = _mm_sub_pd(ix2,jx2);
 613             dy22             = _mm_sub_pd(iy2,jy2);
 614             dz22             = _mm_sub_pd(iz2,jz2);
 615
 616             /* Calculate squared distance and things based on it */
 617             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 618             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 619             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 620             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 621             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 622             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 623             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 624             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 625             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 626
 627             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 628             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 629             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 630             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 631             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 632             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 633             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 634             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 635             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 636
 637             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 638             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 639             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 640             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 641             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 642             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 643             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 644             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 645             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 646
 647             fjx0             = _mm_setzero_pd();
 648             fjy0             = _mm_setzero_pd();
 649             fjz0             = _mm_setzero_pd();
 650             fjx1             = _mm_setzero_pd();
 651             fjy1             = _mm_setzero_pd();
 652             fjz1             = _mm_setzero_pd();
 653             fjx2             = _mm_setzero_pd();
 654             fjy2             = _mm_setzero_pd();
 655             fjz2             = _mm_setzero_pd();
 656
 657             /**************************
 658              * CALCULATE INTERACTIONS *
 659              **************************/
 660
 661             r00              = _mm_mul_pd(rsq00,rinv00);
 662
 663             /* Calculate table index by multiplying r with table scale and truncate to integer */
 664             rt               = _mm_mul_pd(r00,vftabscale);
 665             vfitab           = _mm_cvttpd_epi32(rt);
 666             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 667             vfitab           = _mm_slli_epi32(vfitab,3);
 668
 669             /* REACTION-FIELD ELECTROSTATICS */
 670             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 671             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 672
 673             /* CUBIC SPLINE TABLE DISPERSION */
 674             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 675             F                = _mm_setzero_pd();
 676             GMX_MM_TRANSPOSE2_PD(Y,F);
 677             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 678             H                = _mm_setzero_pd();
 679             GMX_MM_TRANSPOSE2_PD(G,H);
 680             Heps             = _mm_mul_pd(vfeps,H);
 681             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 682             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 683             vvdw6            = _mm_mul_pd(c6_00,VV);
 684             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 685             fvdw6            = _mm_mul_pd(c6_00,FF);
 686
 687             /* CUBIC SPLINE TABLE REPULSION */
 688             vfitab           = _mm_add_epi32(vfitab,ifour);
 689             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 690             F                = _mm_setzero_pd();
 691             GMX_MM_TRANSPOSE2_PD(Y,F);
 692             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 693             H                = _mm_setzero_pd();
 694             GMX_MM_TRANSPOSE2_PD(G,H);
 695             Heps             = _mm_mul_pd(vfeps,H);
 696             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 697             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 698             vvdw12           = _mm_mul_pd(c12_00,VV);
 699             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 700             fvdw12           = _mm_mul_pd(c12_00,FF);
 701             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 702             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 703
 704             /* Update potential sum for this i atom from the interaction with this j atom. */
 705             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 706             velecsum         = _mm_add_pd(velecsum,velec);
 707             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 708             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 709
 710             fscal            = _mm_add_pd(felec,fvdw);
 711
 712             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 713
 714             /* Calculate temporary vectorial force */
 715             tx               = _mm_mul_pd(fscal,dx00);
 716             ty               = _mm_mul_pd(fscal,dy00);
 717             tz               = _mm_mul_pd(fscal,dz00);
 718
 719             /* Update vectorial force */
 720             fix0             = _mm_add_pd(fix0,tx);
 721             fiy0             = _mm_add_pd(fiy0,ty);
 722             fiz0             = _mm_add_pd(fiz0,tz);
 723
 724             fjx0             = _mm_add_pd(fjx0,tx);
 725             fjy0             = _mm_add_pd(fjy0,ty);
 726             fjz0             = _mm_add_pd(fjz0,tz);
 727
 728             /**************************
 729              * CALCULATE INTERACTIONS *
 730              **************************/
 731
 732             /* REACTION-FIELD ELECTROSTATICS */
 733             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 734             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 735
 736             /* Update potential sum for this i atom from the interaction with this j atom. */
 737             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 738             velecsum         = _mm_add_pd(velecsum,velec);
 739
 740             fscal            = felec;
 741
 742             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 743
 744             /* Calculate temporary vectorial force */
 745             tx               = _mm_mul_pd(fscal,dx01);
 746             ty               = _mm_mul_pd(fscal,dy01);
 747             tz               = _mm_mul_pd(fscal,dz01);
 748
 749             /* Update vectorial force */
 750             fix0             = _mm_add_pd(fix0,tx);
 751             fiy0             = _mm_add_pd(fiy0,ty);
 752             fiz0             = _mm_add_pd(fiz0,tz);
 753
 754             fjx1             = _mm_add_pd(fjx1,tx);
 755             fjy1             = _mm_add_pd(fjy1,ty);
 756             fjz1             = _mm_add_pd(fjz1,tz);
 757
 758             /**************************
 759              * CALCULATE INTERACTIONS *
 760              **************************/
 761
 762             /* REACTION-FIELD ELECTROSTATICS */
 763             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 764             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 765
 766             /* Update potential sum for this i atom from the interaction with this j atom. */
 767             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 768             velecsum         = _mm_add_pd(velecsum,velec);
 769
 770             fscal            = felec;
 771
 772             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 773
 774             /* Calculate temporary vectorial force */
 775             tx               = _mm_mul_pd(fscal,dx02);
 776             ty               = _mm_mul_pd(fscal,dy02);
 777             tz               = _mm_mul_pd(fscal,dz02);
 778
 779             /* Update vectorial force */
 780             fix0             = _mm_add_pd(fix0,tx);
 781             fiy0             = _mm_add_pd(fiy0,ty);
 782             fiz0             = _mm_add_pd(fiz0,tz);
 783
 784             fjx2             = _mm_add_pd(fjx2,tx);
 785             fjy2             = _mm_add_pd(fjy2,ty);
 786             fjz2             = _mm_add_pd(fjz2,tz);
 787
 788             /**************************
 789              * CALCULATE INTERACTIONS *
 790              **************************/
 791
 792             /* REACTION-FIELD ELECTROSTATICS */
 793             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 794             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 795
 796             /* Update potential sum for this i atom from the interaction with this j atom. */
 797             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 798             velecsum         = _mm_add_pd(velecsum,velec);
 799
 800             fscal            = felec;
 801
 802             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 803
 804             /* Calculate temporary vectorial force */
 805             tx               = _mm_mul_pd(fscal,dx10);
 806             ty               = _mm_mul_pd(fscal,dy10);
 807             tz               = _mm_mul_pd(fscal,dz10);
 808
 809             /* Update vectorial force */
 810             fix1             = _mm_add_pd(fix1,tx);
 811             fiy1             = _mm_add_pd(fiy1,ty);
 812             fiz1             = _mm_add_pd(fiz1,tz);
 813
 814             fjx0             = _mm_add_pd(fjx0,tx);
 815             fjy0             = _mm_add_pd(fjy0,ty);
 816             fjz0             = _mm_add_pd(fjz0,tz);
 817
 818             /**************************
 819              * CALCULATE INTERACTIONS *
 820              **************************/
 821
 822             /* REACTION-FIELD ELECTROSTATICS */
 823             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 824             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 825
 826             /* Update potential sum for this i atom from the interaction with this j atom. */
 827             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 828             velecsum         = _mm_add_pd(velecsum,velec);
 829
 830             fscal            = felec;
 831
 832             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 833
 834             /* Calculate temporary vectorial force */
 835             tx               = _mm_mul_pd(fscal,dx11);
 836             ty               = _mm_mul_pd(fscal,dy11);
 837             tz               = _mm_mul_pd(fscal,dz11);
 838
 839             /* Update vectorial force */
 840             fix1             = _mm_add_pd(fix1,tx);
 841             fiy1             = _mm_add_pd(fiy1,ty);
 842             fiz1             = _mm_add_pd(fiz1,tz);
 843
 844             fjx1             = _mm_add_pd(fjx1,tx);
 845             fjy1             = _mm_add_pd(fjy1,ty);
 846             fjz1             = _mm_add_pd(fjz1,tz);
 847
 848             /**************************
 849              * CALCULATE INTERACTIONS *
 850              **************************/
 851
 852             /* REACTION-FIELD ELECTROSTATICS */
 853             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 854             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 855
 856             /* Update potential sum for this i atom from the interaction with this j atom. */
 857             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 858             velecsum         = _mm_add_pd(velecsum,velec);
 859
 860             fscal            = felec;
 861
 862             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 863
 864             /* Calculate temporary vectorial force */
 865             tx               = _mm_mul_pd(fscal,dx12);
 866             ty               = _mm_mul_pd(fscal,dy12);
 867             tz               = _mm_mul_pd(fscal,dz12);
 868
 869             /* Update vectorial force */
 870             fix1             = _mm_add_pd(fix1,tx);
 871             fiy1             = _mm_add_pd(fiy1,ty);
 872             fiz1             = _mm_add_pd(fiz1,tz);
 873
 874             fjx2             = _mm_add_pd(fjx2,tx);
 875             fjy2             = _mm_add_pd(fjy2,ty);
 876             fjz2             = _mm_add_pd(fjz2,tz);
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             /* REACTION-FIELD ELECTROSTATICS */
 883             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 884             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 885
 886             /* Update potential sum for this i atom from the interaction with this j atom. */
 887             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 888             velecsum         = _mm_add_pd(velecsum,velec);
 889
 890             fscal            = felec;
 891
 892             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 893
 894             /* Calculate temporary vectorial force */
 895             tx               = _mm_mul_pd(fscal,dx20);
 896             ty               = _mm_mul_pd(fscal,dy20);
 897             tz               = _mm_mul_pd(fscal,dz20);
 898
 899             /* Update vectorial force */
 900             fix2             = _mm_add_pd(fix2,tx);
 901             fiy2             = _mm_add_pd(fiy2,ty);
 902             fiz2             = _mm_add_pd(fiz2,tz);
 903
 904             fjx0             = _mm_add_pd(fjx0,tx);
 905             fjy0             = _mm_add_pd(fjy0,ty);
 906             fjz0             = _mm_add_pd(fjz0,tz);
 907
 908             /**************************
 909              * CALCULATE INTERACTIONS *
 910              **************************/
 911
 912             /* REACTION-FIELD ELECTROSTATICS */
 913             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 914             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 915
 916             /* Update potential sum for this i atom from the interaction with this j atom. */
 917             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 918             velecsum         = _mm_add_pd(velecsum,velec);
 919
 920             fscal            = felec;
 921
 922             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 923
 924             /* Calculate temporary vectorial force */
 925             tx               = _mm_mul_pd(fscal,dx21);
 926             ty               = _mm_mul_pd(fscal,dy21);
 927             tz               = _mm_mul_pd(fscal,dz21);
 928
 929             /* Update vectorial force */
 930             fix2             = _mm_add_pd(fix2,tx);
 931             fiy2             = _mm_add_pd(fiy2,ty);
 932             fiz2             = _mm_add_pd(fiz2,tz);
 933
 934             fjx1             = _mm_add_pd(fjx1,tx);
 935             fjy1             = _mm_add_pd(fjy1,ty);
 936             fjz1             = _mm_add_pd(fjz1,tz);
 937
 938             /**************************
 939              * CALCULATE INTERACTIONS *
 940              **************************/
 941
 942             /* REACTION-FIELD ELECTROSTATICS */
 943             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 944             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 945
 946             /* Update potential sum for this i atom from the interaction with this j atom. */
 947             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 948             velecsum         = _mm_add_pd(velecsum,velec);
 949
 950             fscal            = felec;
 951
 952             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 953
 954             /* Calculate temporary vectorial force */
 955             tx               = _mm_mul_pd(fscal,dx22);
 956             ty               = _mm_mul_pd(fscal,dy22);
 957             tz               = _mm_mul_pd(fscal,dz22);
 958
 959             /* Update vectorial force */
 960             fix2             = _mm_add_pd(fix2,tx);
 961             fiy2             = _mm_add_pd(fiy2,ty);
 962             fiz2             = _mm_add_pd(fiz2,tz);
 963
 964             fjx2             = _mm_add_pd(fjx2,tx);
 965             fjy2             = _mm_add_pd(fjy2,ty);
 966             fjz2             = _mm_add_pd(fjz2,tz);
 967
 968             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 969
 970             /* Inner loop uses 323 flops */
 971         }
 972
 973         /* End of innermost loop */
 974
 975         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 976                                               f+i_coord_offset,fshift+i_shift_offset);
 977
 978         ggid                        = gid[iidx];
 979         /* Update potential energies */
 980         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 981         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 982
 983         /* Increment number of inner iterations */
 984         inneriter                  += j_index_end - j_index_start;
 985
 986         /* Outer loop uses 20 flops */
 987     }
 988
 989     /* Increment number of outer iterations */
 990     outeriter        += nri;
 991
 992     /* Update outer/inner flops */
 993
 994     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*323);
 995 }
 996 /*
 997  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse2_double
 998  * Electrostatics interaction: ReactionField
 999  * VdW interaction:            CubicSplineTable
1000  * Geometry:                   Water3-Water3
1001  * Calculate force/pot:        Force
1002  */
1003 void
1004 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse2_double
1005                     (t_nblist                    * gmx_restrict       nlist,
1006                      rvec                        * gmx_restrict          xx,
1007                      rvec                        * gmx_restrict          ff,
1008                      t_forcerec                  * gmx_restrict          fr,
1009                      t_mdatoms                   * gmx_restrict     mdatoms,
1010                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1011                      t_nrnb                      * gmx_restrict        nrnb)
1012 {
1013     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1014      * just 0 for non-waters.
1015      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1016      * jnr indices corresponding to data put in the four positions in the SIMD register.
1017      */
1018     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1019     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1020     int              jnrA,jnrB;
1021     int              j_coord_offsetA,j_coord_offsetB;
1022     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1023     real             rcutoff_scalar;
1024     real             *shiftvec,*fshift,*x,*f;
1025     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1026     int              vdwioffset0;
1027     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1028     int              vdwioffset1;
1029     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1030     int              vdwioffset2;
1031     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1032     int              vdwjidx0A,vdwjidx0B;
1033     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1034     int              vdwjidx1A,vdwjidx1B;
1035     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1036     int              vdwjidx2A,vdwjidx2B;
1037     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1038     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1039     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1040     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1041     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1042     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1043     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1044     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1045     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1046     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1047     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1048     real             *charge;
1049     int              nvdwtype;
1050     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1051     int              *vdwtype;
1052     real             *vdwparam;
1053     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1054     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1055     __m128i          vfitab;
1056     __m128i          ifour       = _mm_set1_epi32(4);
1057     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1058     real             *vftab;
1059     __m128d          dummy_mask,cutoff_mask;
1060     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1061     __m128d          one     = _mm_set1_pd(1.0);
1062     __m128d          two     = _mm_set1_pd(2.0);
1063     x                = xx[0];
1064     f                = ff[0];
1065
1066     nri              = nlist->nri;
1067     iinr             = nlist->iinr;
1068     jindex           = nlist->jindex;
1069     jjnr             = nlist->jjnr;
1070     shiftidx         = nlist->shift;
1071     gid              = nlist->gid;
1072     shiftvec         = fr->shift_vec[0];
1073     fshift           = fr->fshift[0];
1074     facel            = _mm_set1_pd(fr->epsfac);
1075     charge           = mdatoms->chargeA;
1076     krf              = _mm_set1_pd(fr->ic->k_rf);
1077     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1078     crf              = _mm_set1_pd(fr->ic->c_rf);
1079     nvdwtype         = fr->ntype;
1080     vdwparam         = fr->nbfp;
1081     vdwtype          = mdatoms->typeA;
1082
1083     vftab            = kernel_data->table_vdw->data;
1084     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1085
1086     /* Setup water-specific parameters */
1087     inr              = nlist->iinr[0];
1088     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1089     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1090     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1091     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1092
1093     jq0              = _mm_set1_pd(charge[inr+0]);
1094     jq1              = _mm_set1_pd(charge[inr+1]);
1095     jq2              = _mm_set1_pd(charge[inr+2]);
1096     vdwjidx0A        = 2*vdwtype[inr+0];
1097     qq00             = _mm_mul_pd(iq0,jq0);
1098     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1099     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1100     qq01             = _mm_mul_pd(iq0,jq1);
1101     qq02             = _mm_mul_pd(iq0,jq2);
1102     qq10             = _mm_mul_pd(iq1,jq0);
1103     qq11             = _mm_mul_pd(iq1,jq1);
1104     qq12             = _mm_mul_pd(iq1,jq2);
1105     qq20             = _mm_mul_pd(iq2,jq0);
1106     qq21             = _mm_mul_pd(iq2,jq1);
1107     qq22             = _mm_mul_pd(iq2,jq2);
1108
1109     /* Avoid stupid compiler warnings */
1110     jnrA = jnrB = 0;
1111     j_coord_offsetA = 0;
1112     j_coord_offsetB = 0;
1113
1114     outeriter        = 0;
1115     inneriter        = 0;
1116
1117     /* Start outer loop over neighborlists */
1118     for(iidx=0; iidx<nri; iidx++)
1119     {
1120         /* Load shift vector for this list */
1121         i_shift_offset   = DIM*shiftidx[iidx];
1122
1123         /* Load limits for loop over neighbors */
1124         j_index_start    = jindex[iidx];
1125         j_index_end      = jindex[iidx+1];
1126
1127         /* Get outer coordinate index */
1128         inr              = iinr[iidx];
1129         i_coord_offset   = DIM*inr;
1130
1131         /* Load i particle coords and add shift vector */
1132         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1133                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1134
1135         fix0             = _mm_setzero_pd();
1136         fiy0             = _mm_setzero_pd();
1137         fiz0             = _mm_setzero_pd();
1138         fix1             = _mm_setzero_pd();
1139         fiy1             = _mm_setzero_pd();
1140         fiz1             = _mm_setzero_pd();
1141         fix2             = _mm_setzero_pd();
1142         fiy2             = _mm_setzero_pd();
1143         fiz2             = _mm_setzero_pd();
1144
1145         /* Start inner kernel loop */
1146         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1147         {
1148
1149             /* Get j neighbor index, and coordinate index */
1150             jnrA             = jjnr[jidx];
1151             jnrB             = jjnr[jidx+1];
1152             j_coord_offsetA  = DIM*jnrA;
1153             j_coord_offsetB  = DIM*jnrB;
1154
1155             /* load j atom coordinates */
1156             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1157                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1158
1159             /* Calculate displacement vector */
1160             dx00             = _mm_sub_pd(ix0,jx0);
1161             dy00             = _mm_sub_pd(iy0,jy0);
1162             dz00             = _mm_sub_pd(iz0,jz0);
1163             dx01             = _mm_sub_pd(ix0,jx1);
1164             dy01             = _mm_sub_pd(iy0,jy1);
1165             dz01             = _mm_sub_pd(iz0,jz1);
1166             dx02             = _mm_sub_pd(ix0,jx2);
1167             dy02             = _mm_sub_pd(iy0,jy2);
1168             dz02             = _mm_sub_pd(iz0,jz2);
1169             dx10             = _mm_sub_pd(ix1,jx0);
1170             dy10             = _mm_sub_pd(iy1,jy0);
1171             dz10             = _mm_sub_pd(iz1,jz0);
1172             dx11             = _mm_sub_pd(ix1,jx1);
1173             dy11             = _mm_sub_pd(iy1,jy1);
1174             dz11             = _mm_sub_pd(iz1,jz1);
1175             dx12             = _mm_sub_pd(ix1,jx2);
1176             dy12             = _mm_sub_pd(iy1,jy2);
1177             dz12             = _mm_sub_pd(iz1,jz2);
1178             dx20             = _mm_sub_pd(ix2,jx0);
1179             dy20             = _mm_sub_pd(iy2,jy0);
1180             dz20             = _mm_sub_pd(iz2,jz0);
1181             dx21             = _mm_sub_pd(ix2,jx1);
1182             dy21             = _mm_sub_pd(iy2,jy1);
1183             dz21             = _mm_sub_pd(iz2,jz1);
1184             dx22             = _mm_sub_pd(ix2,jx2);
1185             dy22             = _mm_sub_pd(iy2,jy2);
1186             dz22             = _mm_sub_pd(iz2,jz2);
1187
1188             /* Calculate squared distance and things based on it */
1189             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1190             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1191             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1192             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1193             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1194             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1195             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1196             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1197             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1198
1199             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1200             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1201             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1202             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1203             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1204             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1205             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1206             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1207             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1208
1209             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1210             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1211             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1212             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1213             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1214             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1215             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1216             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1217             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1218
1219             fjx0             = _mm_setzero_pd();
1220             fjy0             = _mm_setzero_pd();
1221             fjz0             = _mm_setzero_pd();
1222             fjx1             = _mm_setzero_pd();
1223             fjy1             = _mm_setzero_pd();
1224             fjz1             = _mm_setzero_pd();
1225             fjx2             = _mm_setzero_pd();
1226             fjy2             = _mm_setzero_pd();
1227             fjz2             = _mm_setzero_pd();
1228
1229             /**************************
1230              * CALCULATE INTERACTIONS *
1231              **************************/
1232
1233             r00              = _mm_mul_pd(rsq00,rinv00);
1234
1235             /* Calculate table index by multiplying r with table scale and truncate to integer */
1236             rt               = _mm_mul_pd(r00,vftabscale);
1237             vfitab           = _mm_cvttpd_epi32(rt);
1238             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1239             vfitab           = _mm_slli_epi32(vfitab,3);
1240
1241             /* REACTION-FIELD ELECTROSTATICS */
1242             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1243
1244             /* CUBIC SPLINE TABLE DISPERSION */
1245             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1246             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1247             GMX_MM_TRANSPOSE2_PD(Y,F);
1248             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1249             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1250             GMX_MM_TRANSPOSE2_PD(G,H);
1251             Heps             = _mm_mul_pd(vfeps,H);
1252             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1253             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1254             fvdw6            = _mm_mul_pd(c6_00,FF);
1255
1256             /* CUBIC SPLINE TABLE REPULSION */
1257             vfitab           = _mm_add_epi32(vfitab,ifour);
1258             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1259             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1260             GMX_MM_TRANSPOSE2_PD(Y,F);
1261             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1262             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1263             GMX_MM_TRANSPOSE2_PD(G,H);
1264             Heps             = _mm_mul_pd(vfeps,H);
1265             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1266             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1267             fvdw12           = _mm_mul_pd(c12_00,FF);
1268             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1269
1270             fscal            = _mm_add_pd(felec,fvdw);
1271
1272             /* Calculate temporary vectorial force */
1273             tx               = _mm_mul_pd(fscal,dx00);
1274             ty               = _mm_mul_pd(fscal,dy00);
1275             tz               = _mm_mul_pd(fscal,dz00);
1276
1277             /* Update vectorial force */
1278             fix0             = _mm_add_pd(fix0,tx);
1279             fiy0             = _mm_add_pd(fiy0,ty);
1280             fiz0             = _mm_add_pd(fiz0,tz);
1281
1282             fjx0             = _mm_add_pd(fjx0,tx);
1283             fjy0             = _mm_add_pd(fjy0,ty);
1284             fjz0             = _mm_add_pd(fjz0,tz);
1285
1286             /**************************
1287              * CALCULATE INTERACTIONS *
1288              **************************/
1289
1290             /* REACTION-FIELD ELECTROSTATICS */
1291             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1292
1293             fscal            = felec;
1294
1295             /* Calculate temporary vectorial force */
1296             tx               = _mm_mul_pd(fscal,dx01);
1297             ty               = _mm_mul_pd(fscal,dy01);
1298             tz               = _mm_mul_pd(fscal,dz01);
1299
1300             /* Update vectorial force */
1301             fix0             = _mm_add_pd(fix0,tx);
1302             fiy0             = _mm_add_pd(fiy0,ty);
1303             fiz0             = _mm_add_pd(fiz0,tz);
1304
1305             fjx1             = _mm_add_pd(fjx1,tx);
1306             fjy1             = _mm_add_pd(fjy1,ty);
1307             fjz1             = _mm_add_pd(fjz1,tz);
1308
1309             /**************************
1310              * CALCULATE INTERACTIONS *
1311              **************************/
1312
1313             /* REACTION-FIELD ELECTROSTATICS */
1314             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1315
1316             fscal            = felec;
1317
1318             /* Calculate temporary vectorial force */
1319             tx               = _mm_mul_pd(fscal,dx02);
1320             ty               = _mm_mul_pd(fscal,dy02);
1321             tz               = _mm_mul_pd(fscal,dz02);
1322
1323             /* Update vectorial force */
1324             fix0             = _mm_add_pd(fix0,tx);
1325             fiy0             = _mm_add_pd(fiy0,ty);
1326             fiz0             = _mm_add_pd(fiz0,tz);
1327
1328             fjx2             = _mm_add_pd(fjx2,tx);
1329             fjy2             = _mm_add_pd(fjy2,ty);
1330             fjz2             = _mm_add_pd(fjz2,tz);
1331
1332             /**************************
1333              * CALCULATE INTERACTIONS *
1334              **************************/
1335
1336             /* REACTION-FIELD ELECTROSTATICS */
1337             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1338
1339             fscal            = felec;
1340
1341             /* Calculate temporary vectorial force */
1342             tx               = _mm_mul_pd(fscal,dx10);
1343             ty               = _mm_mul_pd(fscal,dy10);
1344             tz               = _mm_mul_pd(fscal,dz10);
1345
1346             /* Update vectorial force */
1347             fix1             = _mm_add_pd(fix1,tx);
1348             fiy1             = _mm_add_pd(fiy1,ty);
1349             fiz1             = _mm_add_pd(fiz1,tz);
1350
1351             fjx0             = _mm_add_pd(fjx0,tx);
1352             fjy0             = _mm_add_pd(fjy0,ty);
1353             fjz0             = _mm_add_pd(fjz0,tz);
1354
1355             /**************************
1356              * CALCULATE INTERACTIONS *
1357              **************************/
1358
1359             /* REACTION-FIELD ELECTROSTATICS */
1360             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1361
1362             fscal            = felec;
1363
1364             /* Calculate temporary vectorial force */
1365             tx               = _mm_mul_pd(fscal,dx11);
1366             ty               = _mm_mul_pd(fscal,dy11);
1367             tz               = _mm_mul_pd(fscal,dz11);
1368
1369             /* Update vectorial force */
1370             fix1             = _mm_add_pd(fix1,tx);
1371             fiy1             = _mm_add_pd(fiy1,ty);
1372             fiz1             = _mm_add_pd(fiz1,tz);
1373
1374             fjx1             = _mm_add_pd(fjx1,tx);
1375             fjy1             = _mm_add_pd(fjy1,ty);
1376             fjz1             = _mm_add_pd(fjz1,tz);
1377
1378             /**************************
1379              * CALCULATE INTERACTIONS *
1380              **************************/
1381
1382             /* REACTION-FIELD ELECTROSTATICS */
1383             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1384
1385             fscal            = felec;
1386
1387             /* Calculate temporary vectorial force */
1388             tx               = _mm_mul_pd(fscal,dx12);
1389             ty               = _mm_mul_pd(fscal,dy12);
1390             tz               = _mm_mul_pd(fscal,dz12);
1391
1392             /* Update vectorial force */
1393             fix1             = _mm_add_pd(fix1,tx);
1394             fiy1             = _mm_add_pd(fiy1,ty);
1395             fiz1             = _mm_add_pd(fiz1,tz);
1396
1397             fjx2             = _mm_add_pd(fjx2,tx);
1398             fjy2             = _mm_add_pd(fjy2,ty);
1399             fjz2             = _mm_add_pd(fjz2,tz);
1400
1401             /**************************
1402              * CALCULATE INTERACTIONS *
1403              **************************/
1404
1405             /* REACTION-FIELD ELECTROSTATICS */
1406             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1407
1408             fscal            = felec;
1409
1410             /* Calculate temporary vectorial force */
1411             tx               = _mm_mul_pd(fscal,dx20);
1412             ty               = _mm_mul_pd(fscal,dy20);
1413             tz               = _mm_mul_pd(fscal,dz20);
1414
1415             /* Update vectorial force */
1416             fix2             = _mm_add_pd(fix2,tx);
1417             fiy2             = _mm_add_pd(fiy2,ty);
1418             fiz2             = _mm_add_pd(fiz2,tz);
1419
1420             fjx0             = _mm_add_pd(fjx0,tx);
1421             fjy0             = _mm_add_pd(fjy0,ty);
1422             fjz0             = _mm_add_pd(fjz0,tz);
1423
1424             /**************************
1425              * CALCULATE INTERACTIONS *
1426              **************************/
1427
1428             /* REACTION-FIELD ELECTROSTATICS */
1429             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1430
1431             fscal            = felec;
1432
1433             /* Calculate temporary vectorial force */
1434             tx               = _mm_mul_pd(fscal,dx21);
1435             ty               = _mm_mul_pd(fscal,dy21);
1436             tz               = _mm_mul_pd(fscal,dz21);
1437
1438             /* Update vectorial force */
1439             fix2             = _mm_add_pd(fix2,tx);
1440             fiy2             = _mm_add_pd(fiy2,ty);
1441             fiz2             = _mm_add_pd(fiz2,tz);
1442
1443             fjx1             = _mm_add_pd(fjx1,tx);
1444             fjy1             = _mm_add_pd(fjy1,ty);
1445             fjz1             = _mm_add_pd(fjz1,tz);
1446
1447             /**************************
1448              * CALCULATE INTERACTIONS *
1449              **************************/
1450
1451             /* REACTION-FIELD ELECTROSTATICS */
1452             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1453
1454             fscal            = felec;
1455
1456             /* Calculate temporary vectorial force */
1457             tx               = _mm_mul_pd(fscal,dx22);
1458             ty               = _mm_mul_pd(fscal,dy22);
1459             tz               = _mm_mul_pd(fscal,dz22);
1460
1461             /* Update vectorial force */
1462             fix2             = _mm_add_pd(fix2,tx);
1463             fiy2             = _mm_add_pd(fiy2,ty);
1464             fiz2             = _mm_add_pd(fiz2,tz);
1465
1466             fjx2             = _mm_add_pd(fjx2,tx);
1467             fjy2             = _mm_add_pd(fjy2,ty);
1468             fjz2             = _mm_add_pd(fjz2,tz);
1469
1470             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1471
1472             /* Inner loop uses 270 flops */
1473         }
1474
1475         if(jidx<j_index_end)
1476         {
1477
1478             jnrA             = jjnr[jidx];
1479             j_coord_offsetA  = DIM*jnrA;
1480
1481             /* load j atom coordinates */
1482             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1483                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1484
1485             /* Calculate displacement vector */
1486             dx00             = _mm_sub_pd(ix0,jx0);
1487             dy00             = _mm_sub_pd(iy0,jy0);
1488             dz00             = _mm_sub_pd(iz0,jz0);
1489             dx01             = _mm_sub_pd(ix0,jx1);
1490             dy01             = _mm_sub_pd(iy0,jy1);
1491             dz01             = _mm_sub_pd(iz0,jz1);
1492             dx02             = _mm_sub_pd(ix0,jx2);
1493             dy02             = _mm_sub_pd(iy0,jy2);
1494             dz02             = _mm_sub_pd(iz0,jz2);
1495             dx10             = _mm_sub_pd(ix1,jx0);
1496             dy10             = _mm_sub_pd(iy1,jy0);
1497             dz10             = _mm_sub_pd(iz1,jz0);
1498             dx11             = _mm_sub_pd(ix1,jx1);
1499             dy11             = _mm_sub_pd(iy1,jy1);
1500             dz11             = _mm_sub_pd(iz1,jz1);
1501             dx12             = _mm_sub_pd(ix1,jx2);
1502             dy12             = _mm_sub_pd(iy1,jy2);
1503             dz12             = _mm_sub_pd(iz1,jz2);
1504             dx20             = _mm_sub_pd(ix2,jx0);
1505             dy20             = _mm_sub_pd(iy2,jy0);
1506             dz20             = _mm_sub_pd(iz2,jz0);
1507             dx21             = _mm_sub_pd(ix2,jx1);
1508             dy21             = _mm_sub_pd(iy2,jy1);
1509             dz21             = _mm_sub_pd(iz2,jz1);
1510             dx22             = _mm_sub_pd(ix2,jx2);
1511             dy22             = _mm_sub_pd(iy2,jy2);
1512             dz22             = _mm_sub_pd(iz2,jz2);
1513
1514             /* Calculate squared distance and things based on it */
1515             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1516             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1517             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1518             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1519             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1520             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1521             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1522             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1523             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1524
1525             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1526             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1527             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1528             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1529             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1530             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1531             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1532             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1533             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1534
1535             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1536             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1537             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1538             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1539             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1540             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1541             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1542             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1543             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1544
1545             fjx0             = _mm_setzero_pd();
1546             fjy0             = _mm_setzero_pd();
1547             fjz0             = _mm_setzero_pd();
1548             fjx1             = _mm_setzero_pd();
1549             fjy1             = _mm_setzero_pd();
1550             fjz1             = _mm_setzero_pd();
1551             fjx2             = _mm_setzero_pd();
1552             fjy2             = _mm_setzero_pd();
1553             fjz2             = _mm_setzero_pd();
1554
1555             /**************************
1556              * CALCULATE INTERACTIONS *
1557              **************************/
1558
1559             r00              = _mm_mul_pd(rsq00,rinv00);
1560
1561             /* Calculate table index by multiplying r with table scale and truncate to integer */
1562             rt               = _mm_mul_pd(r00,vftabscale);
1563             vfitab           = _mm_cvttpd_epi32(rt);
1564             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1565             vfitab           = _mm_slli_epi32(vfitab,3);
1566
1567             /* REACTION-FIELD ELECTROSTATICS */
1568             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1569
1570             /* CUBIC SPLINE TABLE DISPERSION */
1571             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1572             F                = _mm_setzero_pd();
1573             GMX_MM_TRANSPOSE2_PD(Y,F);
1574             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1575             H                = _mm_setzero_pd();
1576             GMX_MM_TRANSPOSE2_PD(G,H);
1577             Heps             = _mm_mul_pd(vfeps,H);
1578             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1579             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1580             fvdw6            = _mm_mul_pd(c6_00,FF);
1581
1582             /* CUBIC SPLINE TABLE REPULSION */
1583             vfitab           = _mm_add_epi32(vfitab,ifour);
1584             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1585             F                = _mm_setzero_pd();
1586             GMX_MM_TRANSPOSE2_PD(Y,F);
1587             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1588             H                = _mm_setzero_pd();
1589             GMX_MM_TRANSPOSE2_PD(G,H);
1590             Heps             = _mm_mul_pd(vfeps,H);
1591             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1592             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1593             fvdw12           = _mm_mul_pd(c12_00,FF);
1594             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1595
1596             fscal            = _mm_add_pd(felec,fvdw);
1597
1598             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1599
1600             /* Calculate temporary vectorial force */
1601             tx               = _mm_mul_pd(fscal,dx00);
1602             ty               = _mm_mul_pd(fscal,dy00);
1603             tz               = _mm_mul_pd(fscal,dz00);
1604
1605             /* Update vectorial force */
1606             fix0             = _mm_add_pd(fix0,tx);
1607             fiy0             = _mm_add_pd(fiy0,ty);
1608             fiz0             = _mm_add_pd(fiz0,tz);
1609
1610             fjx0             = _mm_add_pd(fjx0,tx);
1611             fjy0             = _mm_add_pd(fjy0,ty);
1612             fjz0             = _mm_add_pd(fjz0,tz);
1613
1614             /**************************
1615              * CALCULATE INTERACTIONS *
1616              **************************/
1617
1618             /* REACTION-FIELD ELECTROSTATICS */
1619             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1620
1621             fscal            = felec;
1622
1623             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1624
1625             /* Calculate temporary vectorial force */
1626             tx               = _mm_mul_pd(fscal,dx01);
1627             ty               = _mm_mul_pd(fscal,dy01);
1628             tz               = _mm_mul_pd(fscal,dz01);
1629
1630             /* Update vectorial force */
1631             fix0             = _mm_add_pd(fix0,tx);
1632             fiy0             = _mm_add_pd(fiy0,ty);
1633             fiz0             = _mm_add_pd(fiz0,tz);
1634
1635             fjx1             = _mm_add_pd(fjx1,tx);
1636             fjy1             = _mm_add_pd(fjy1,ty);
1637             fjz1             = _mm_add_pd(fjz1,tz);
1638
1639             /**************************
1640              * CALCULATE INTERACTIONS *
1641              **************************/
1642
1643             /* REACTION-FIELD ELECTROSTATICS */
1644             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1645
1646             fscal            = felec;
1647
1648             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1649
1650             /* Calculate temporary vectorial force */
1651             tx               = _mm_mul_pd(fscal,dx02);
1652             ty               = _mm_mul_pd(fscal,dy02);
1653             tz               = _mm_mul_pd(fscal,dz02);
1654
1655             /* Update vectorial force */
1656             fix0             = _mm_add_pd(fix0,tx);
1657             fiy0             = _mm_add_pd(fiy0,ty);
1658             fiz0             = _mm_add_pd(fiz0,tz);
1659
1660             fjx2             = _mm_add_pd(fjx2,tx);
1661             fjy2             = _mm_add_pd(fjy2,ty);
1662             fjz2             = _mm_add_pd(fjz2,tz);
1663
1664             /**************************
1665              * CALCULATE INTERACTIONS *
1666              **************************/
1667
1668             /* REACTION-FIELD ELECTROSTATICS */
1669             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1670
1671             fscal            = felec;
1672
1673             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1674
1675             /* Calculate temporary vectorial force */
1676             tx               = _mm_mul_pd(fscal,dx10);
1677             ty               = _mm_mul_pd(fscal,dy10);
1678             tz               = _mm_mul_pd(fscal,dz10);
1679
1680             /* Update vectorial force */
1681             fix1             = _mm_add_pd(fix1,tx);
1682             fiy1             = _mm_add_pd(fiy1,ty);
1683             fiz1             = _mm_add_pd(fiz1,tz);
1684
1685             fjx0             = _mm_add_pd(fjx0,tx);
1686             fjy0             = _mm_add_pd(fjy0,ty);
1687             fjz0             = _mm_add_pd(fjz0,tz);
1688
1689             /**************************
1690              * CALCULATE INTERACTIONS *
1691              **************************/
1692
1693             /* REACTION-FIELD ELECTROSTATICS */
1694             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1695
1696             fscal            = felec;
1697
1698             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1699
1700             /* Calculate temporary vectorial force */
1701             tx               = _mm_mul_pd(fscal,dx11);
1702             ty               = _mm_mul_pd(fscal,dy11);
1703             tz               = _mm_mul_pd(fscal,dz11);
1704
1705             /* Update vectorial force */
1706             fix1             = _mm_add_pd(fix1,tx);
1707             fiy1             = _mm_add_pd(fiy1,ty);
1708             fiz1             = _mm_add_pd(fiz1,tz);
1709
1710             fjx1             = _mm_add_pd(fjx1,tx);
1711             fjy1             = _mm_add_pd(fjy1,ty);
1712             fjz1             = _mm_add_pd(fjz1,tz);
1713
1714             /**************************
1715              * CALCULATE INTERACTIONS *
1716              **************************/
1717
1718             /* REACTION-FIELD ELECTROSTATICS */
1719             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1720
1721             fscal            = felec;
1722
1723             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1724
1725             /* Calculate temporary vectorial force */
1726             tx               = _mm_mul_pd(fscal,dx12);
1727             ty               = _mm_mul_pd(fscal,dy12);
1728             tz               = _mm_mul_pd(fscal,dz12);
1729
1730             /* Update vectorial force */
1731             fix1             = _mm_add_pd(fix1,tx);
1732             fiy1             = _mm_add_pd(fiy1,ty);
1733             fiz1             = _mm_add_pd(fiz1,tz);
1734
1735             fjx2             = _mm_add_pd(fjx2,tx);
1736             fjy2             = _mm_add_pd(fjy2,ty);
1737             fjz2             = _mm_add_pd(fjz2,tz);
1738
1739             /**************************
1740              * CALCULATE INTERACTIONS *
1741              **************************/
1742
1743             /* REACTION-FIELD ELECTROSTATICS */
1744             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1745
1746             fscal            = felec;
1747
1748             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1749
1750             /* Calculate temporary vectorial force */
1751             tx               = _mm_mul_pd(fscal,dx20);
1752             ty               = _mm_mul_pd(fscal,dy20);
1753             tz               = _mm_mul_pd(fscal,dz20);
1754
1755             /* Update vectorial force */
1756             fix2             = _mm_add_pd(fix2,tx);
1757             fiy2             = _mm_add_pd(fiy2,ty);
1758             fiz2             = _mm_add_pd(fiz2,tz);
1759
1760             fjx0             = _mm_add_pd(fjx0,tx);
1761             fjy0             = _mm_add_pd(fjy0,ty);
1762             fjz0             = _mm_add_pd(fjz0,tz);
1763
1764             /**************************
1765              * CALCULATE INTERACTIONS *
1766              **************************/
1767
1768             /* REACTION-FIELD ELECTROSTATICS */
1769             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1770
1771             fscal            = felec;
1772
1773             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1774
1775             /* Calculate temporary vectorial force */
1776             tx               = _mm_mul_pd(fscal,dx21);
1777             ty               = _mm_mul_pd(fscal,dy21);
1778             tz               = _mm_mul_pd(fscal,dz21);
1779
1780             /* Update vectorial force */
1781             fix2             = _mm_add_pd(fix2,tx);
1782             fiy2             = _mm_add_pd(fiy2,ty);
1783             fiz2             = _mm_add_pd(fiz2,tz);
1784
1785             fjx1             = _mm_add_pd(fjx1,tx);
1786             fjy1             = _mm_add_pd(fjy1,ty);
1787             fjz1             = _mm_add_pd(fjz1,tz);
1788
1789             /**************************
1790              * CALCULATE INTERACTIONS *
1791              **************************/
1792
1793             /* REACTION-FIELD ELECTROSTATICS */
1794             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1795
1796             fscal            = felec;
1797
1798             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1799
1800             /* Calculate temporary vectorial force */
1801             tx               = _mm_mul_pd(fscal,dx22);
1802             ty               = _mm_mul_pd(fscal,dy22);
1803             tz               = _mm_mul_pd(fscal,dz22);
1804
1805             /* Update vectorial force */
1806             fix2             = _mm_add_pd(fix2,tx);
1807             fiy2             = _mm_add_pd(fiy2,ty);
1808             fiz2             = _mm_add_pd(fiz2,tz);
1809
1810             fjx2             = _mm_add_pd(fjx2,tx);
1811             fjy2             = _mm_add_pd(fjy2,ty);
1812             fjz2             = _mm_add_pd(fjz2,tz);
1813
1814             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1815
1816             /* Inner loop uses 270 flops */
1817         }
1818
1819         /* End of innermost loop */
1820
1821         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1822                                               f+i_coord_offset,fshift+i_shift_offset);
1823
1824         /* Increment number of inner iterations */
1825         inneriter                  += j_index_end - j_index_start;
1826
1827         /* Outer loop uses 18 flops */
1828     }
1829
1830     /* Increment number of outer iterations */
1831     outeriter        += nri;
1832
1833     /* Update outer/inner flops */
1834
1835     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*270);
1836 }