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) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse2_double
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse2_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  94     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  95     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 102     real             *charge;
 103     int              nvdwtype;
 104     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 105     int              *vdwtype;
 106     real             *vdwparam;
 107     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 108     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 109     __m128i          vfitab;
 110     __m128i          ifour       = _mm_set1_epi32(4);
 111     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 112     real             *vftab;
 113     __m128d          dummy_mask,cutoff_mask;
 114     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 115     __m128d          one     = _mm_set1_pd(1.0);
 116     __m128d          two     = _mm_set1_pd(2.0);
 117     x                = xx[0];
 118     f                = ff[0];
 119
 120     nri              = nlist->nri;
 121     iinr             = nlist->iinr;
 122     jindex           = nlist->jindex;
 123     jjnr             = nlist->jjnr;
 124     shiftidx         = nlist->shift;
 125     gid              = nlist->gid;
 126     shiftvec         = fr->shift_vec[0];
 127     fshift           = fr->fshift[0];
 128     facel            = _mm_set1_pd(fr->epsfac);
 129     charge           = mdatoms->chargeA;
 130     krf              = _mm_set1_pd(fr->ic->k_rf);
 131     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 132     crf              = _mm_set1_pd(fr->ic->c_rf);
 133     nvdwtype         = fr->ntype;
 134     vdwparam         = fr->nbfp;
 135     vdwtype          = mdatoms->typeA;
 136
 137     vftab            = kernel_data->table_vdw->data;
 138     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 143     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 144     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 145     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 146
 147     jq0              = _mm_set1_pd(charge[inr+0]);
 148     jq1              = _mm_set1_pd(charge[inr+1]);
 149     jq2              = _mm_set1_pd(charge[inr+2]);
 150     vdwjidx0A        = 2*vdwtype[inr+0];
 151     qq00             = _mm_mul_pd(iq0,jq0);
 152     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 153     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 154     qq01             = _mm_mul_pd(iq0,jq1);
 155     qq02             = _mm_mul_pd(iq0,jq2);
 156     qq10             = _mm_mul_pd(iq1,jq0);
 157     qq11             = _mm_mul_pd(iq1,jq1);
 158     qq12             = _mm_mul_pd(iq1,jq2);
 159     qq20             = _mm_mul_pd(iq2,jq0);
 160     qq21             = _mm_mul_pd(iq2,jq1);
 161     qq22             = _mm_mul_pd(iq2,jq2);
 162
 163     /* Avoid stupid compiler warnings */
 164     jnrA = jnrB = 0;
 165     j_coord_offsetA = 0;
 166     j_coord_offsetB = 0;
 167
 168     outeriter        = 0;
 169     inneriter        = 0;
 170
 171     /* Start outer loop over neighborlists */
 172     for(iidx=0; iidx<nri; iidx++)
 173     {
 174         /* Load shift vector for this list */
 175         i_shift_offset   = DIM*shiftidx[iidx];
 176
 177         /* Load limits for loop over neighbors */
 178         j_index_start    = jindex[iidx];
 179         j_index_end      = jindex[iidx+1];
 180
 181         /* Get outer coordinate index */
 182         inr              = iinr[iidx];
 183         i_coord_offset   = DIM*inr;
 184
 185         /* Load i particle coords and add shift vector */
 186         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 187                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 188
 189         fix0             = _mm_setzero_pd();
 190         fiy0             = _mm_setzero_pd();
 191         fiz0             = _mm_setzero_pd();
 192         fix1             = _mm_setzero_pd();
 193         fiy1             = _mm_setzero_pd();
 194         fiz1             = _mm_setzero_pd();
 195         fix2             = _mm_setzero_pd();
 196         fiy2             = _mm_setzero_pd();
 197         fiz2             = _mm_setzero_pd();
 198
 199         /* Reset potential sums */
 200         velecsum         = _mm_setzero_pd();
 201         vvdwsum          = _mm_setzero_pd();
 202
 203         /* Start inner kernel loop */
 204         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 205         {
 206
 207             /* Get j neighbor index, and coordinate index */
 208             jnrA             = jjnr[jidx];
 209             jnrB             = jjnr[jidx+1];
 210             j_coord_offsetA  = DIM*jnrA;
 211             j_coord_offsetB  = DIM*jnrB;
 212
 213             /* load j atom coordinates */
 214             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 215                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 216
 217             /* Calculate displacement vector */
 218             dx00             = _mm_sub_pd(ix0,jx0);
 219             dy00             = _mm_sub_pd(iy0,jy0);
 220             dz00             = _mm_sub_pd(iz0,jz0);
 221             dx01             = _mm_sub_pd(ix0,jx1);
 222             dy01             = _mm_sub_pd(iy0,jy1);
 223             dz01             = _mm_sub_pd(iz0,jz1);
 224             dx02             = _mm_sub_pd(ix0,jx2);
 225             dy02             = _mm_sub_pd(iy0,jy2);
 226             dz02             = _mm_sub_pd(iz0,jz2);
 227             dx10             = _mm_sub_pd(ix1,jx0);
 228             dy10             = _mm_sub_pd(iy1,jy0);
 229             dz10             = _mm_sub_pd(iz1,jz0);
 230             dx11             = _mm_sub_pd(ix1,jx1);
 231             dy11             = _mm_sub_pd(iy1,jy1);
 232             dz11             = _mm_sub_pd(iz1,jz1);
 233             dx12             = _mm_sub_pd(ix1,jx2);
 234             dy12             = _mm_sub_pd(iy1,jy2);
 235             dz12             = _mm_sub_pd(iz1,jz2);
 236             dx20             = _mm_sub_pd(ix2,jx0);
 237             dy20             = _mm_sub_pd(iy2,jy0);
 238             dz20             = _mm_sub_pd(iz2,jz0);
 239             dx21             = _mm_sub_pd(ix2,jx1);
 240             dy21             = _mm_sub_pd(iy2,jy1);
 241             dz21             = _mm_sub_pd(iz2,jz1);
 242             dx22             = _mm_sub_pd(ix2,jx2);
 243             dy22             = _mm_sub_pd(iy2,jy2);
 244             dz22             = _mm_sub_pd(iz2,jz2);
 245
 246             /* Calculate squared distance and things based on it */
 247             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 248             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 249             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 250             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 251             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 252             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 253             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 254             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 255             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 256
 257             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 258             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 259             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 260             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 261             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 262             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 263             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 264             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 265             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 266
 267             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 268             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 269             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 270             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 271             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 272             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 273             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 274             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 275             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 276
 277             fjx0             = _mm_setzero_pd();
 278             fjy0             = _mm_setzero_pd();
 279             fjz0             = _mm_setzero_pd();
 280             fjx1             = _mm_setzero_pd();
 281             fjy1             = _mm_setzero_pd();
 282             fjz1             = _mm_setzero_pd();
 283             fjx2             = _mm_setzero_pd();
 284             fjy2             = _mm_setzero_pd();
 285             fjz2             = _mm_setzero_pd();
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             r00              = _mm_mul_pd(rsq00,rinv00);
 292
 293             /* Calculate table index by multiplying r with table scale and truncate to integer */
 294             rt               = _mm_mul_pd(r00,vftabscale);
 295             vfitab           = _mm_cvttpd_epi32(rt);
 296             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 297             vfitab           = _mm_slli_epi32(vfitab,3);
 298
 299             /* REACTION-FIELD ELECTROSTATICS */
 300             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 301             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 302
 303             /* CUBIC SPLINE TABLE DISPERSION */
 304             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 305             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 306             GMX_MM_TRANSPOSE2_PD(Y,F);
 307             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 308             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 309             GMX_MM_TRANSPOSE2_PD(G,H);
 310             Heps             = _mm_mul_pd(vfeps,H);
 311             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 312             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 313             vvdw6            = _mm_mul_pd(c6_00,VV);
 314             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 315             fvdw6            = _mm_mul_pd(c6_00,FF);
 316
 317             /* CUBIC SPLINE TABLE REPULSION */
 318             vfitab           = _mm_add_epi32(vfitab,ifour);
 319             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 320             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 321             GMX_MM_TRANSPOSE2_PD(Y,F);
 322             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 323             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 324             GMX_MM_TRANSPOSE2_PD(G,H);
 325             Heps             = _mm_mul_pd(vfeps,H);
 326             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 327             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 328             vvdw12           = _mm_mul_pd(c12_00,VV);
 329             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 330             fvdw12           = _mm_mul_pd(c12_00,FF);
 331             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 332             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 333
 334             /* Update potential sum for this i atom from the interaction with this j atom. */
 335             velecsum         = _mm_add_pd(velecsum,velec);
 336             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 337
 338             fscal            = _mm_add_pd(felec,fvdw);
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = _mm_mul_pd(fscal,dx00);
 342             ty               = _mm_mul_pd(fscal,dy00);
 343             tz               = _mm_mul_pd(fscal,dz00);
 344
 345             /* Update vectorial force */
 346             fix0             = _mm_add_pd(fix0,tx);
 347             fiy0             = _mm_add_pd(fiy0,ty);
 348             fiz0             = _mm_add_pd(fiz0,tz);
 349
 350             fjx0             = _mm_add_pd(fjx0,tx);
 351             fjy0             = _mm_add_pd(fjy0,ty);
 352             fjz0             = _mm_add_pd(fjz0,tz);
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             /* REACTION-FIELD ELECTROSTATICS */
 359             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 360             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velecsum         = _mm_add_pd(velecsum,velec);
 364
 365             fscal            = felec;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = _mm_mul_pd(fscal,dx01);
 369             ty               = _mm_mul_pd(fscal,dy01);
 370             tz               = _mm_mul_pd(fscal,dz01);
 371
 372             /* Update vectorial force */
 373             fix0             = _mm_add_pd(fix0,tx);
 374             fiy0             = _mm_add_pd(fiy0,ty);
 375             fiz0             = _mm_add_pd(fiz0,tz);
 376
 377             fjx1             = _mm_add_pd(fjx1,tx);
 378             fjy1             = _mm_add_pd(fjy1,ty);
 379             fjz1             = _mm_add_pd(fjz1,tz);
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             /* REACTION-FIELD ELECTROSTATICS */
 386             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 387             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 388
 389             /* Update potential sum for this i atom from the interaction with this j atom. */
 390             velecsum         = _mm_add_pd(velecsum,velec);
 391
 392             fscal            = felec;
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = _mm_mul_pd(fscal,dx02);
 396             ty               = _mm_mul_pd(fscal,dy02);
 397             tz               = _mm_mul_pd(fscal,dz02);
 398
 399             /* Update vectorial force */
 400             fix0             = _mm_add_pd(fix0,tx);
 401             fiy0             = _mm_add_pd(fiy0,ty);
 402             fiz0             = _mm_add_pd(fiz0,tz);
 403
 404             fjx2             = _mm_add_pd(fjx2,tx);
 405             fjy2             = _mm_add_pd(fjy2,ty);
 406             fjz2             = _mm_add_pd(fjz2,tz);
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             /* REACTION-FIELD ELECTROSTATICS */
 413             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 414             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velecsum         = _mm_add_pd(velecsum,velec);
 418
 419             fscal            = felec;
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = _mm_mul_pd(fscal,dx10);
 423             ty               = _mm_mul_pd(fscal,dy10);
 424             tz               = _mm_mul_pd(fscal,dz10);
 425
 426             /* Update vectorial force */
 427             fix1             = _mm_add_pd(fix1,tx);
 428             fiy1             = _mm_add_pd(fiy1,ty);
 429             fiz1             = _mm_add_pd(fiz1,tz);
 430
 431             fjx0             = _mm_add_pd(fjx0,tx);
 432             fjy0             = _mm_add_pd(fjy0,ty);
 433             fjz0             = _mm_add_pd(fjz0,tz);
 434
 435             /**************************
 436              * CALCULATE INTERACTIONS *
 437              **************************/
 438
 439             /* REACTION-FIELD ELECTROSTATICS */
 440             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 441             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 442
 443             /* Update potential sum for this i atom from the interaction with this j atom. */
 444             velecsum         = _mm_add_pd(velecsum,velec);
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = _mm_mul_pd(fscal,dx11);
 450             ty               = _mm_mul_pd(fscal,dy11);
 451             tz               = _mm_mul_pd(fscal,dz11);
 452
 453             /* Update vectorial force */
 454             fix1             = _mm_add_pd(fix1,tx);
 455             fiy1             = _mm_add_pd(fiy1,ty);
 456             fiz1             = _mm_add_pd(fiz1,tz);
 457
 458             fjx1             = _mm_add_pd(fjx1,tx);
 459             fjy1             = _mm_add_pd(fjy1,ty);
 460             fjz1             = _mm_add_pd(fjz1,tz);
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 468             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 469
 470             /* Update potential sum for this i atom from the interaction with this j atom. */
 471             velecsum         = _mm_add_pd(velecsum,velec);
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = _mm_mul_pd(fscal,dx12);
 477             ty               = _mm_mul_pd(fscal,dy12);
 478             tz               = _mm_mul_pd(fscal,dz12);
 479
 480             /* Update vectorial force */
 481             fix1             = _mm_add_pd(fix1,tx);
 482             fiy1             = _mm_add_pd(fiy1,ty);
 483             fiz1             = _mm_add_pd(fiz1,tz);
 484
 485             fjx2             = _mm_add_pd(fjx2,tx);
 486             fjy2             = _mm_add_pd(fjy2,ty);
 487             fjz2             = _mm_add_pd(fjz2,tz);
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             /* REACTION-FIELD ELECTROSTATICS */
 494             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 495             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 496
 497             /* Update potential sum for this i atom from the interaction with this j atom. */
 498             velecsum         = _mm_add_pd(velecsum,velec);
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = _mm_mul_pd(fscal,dx20);
 504             ty               = _mm_mul_pd(fscal,dy20);
 505             tz               = _mm_mul_pd(fscal,dz20);
 506
 507             /* Update vectorial force */
 508             fix2             = _mm_add_pd(fix2,tx);
 509             fiy2             = _mm_add_pd(fiy2,ty);
 510             fiz2             = _mm_add_pd(fiz2,tz);
 511
 512             fjx0             = _mm_add_pd(fjx0,tx);
 513             fjy0             = _mm_add_pd(fjy0,ty);
 514             fjz0             = _mm_add_pd(fjz0,tz);
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             /* REACTION-FIELD ELECTROSTATICS */
 521             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 522             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 523
 524             /* Update potential sum for this i atom from the interaction with this j atom. */
 525             velecsum         = _mm_add_pd(velecsum,velec);
 526
 527             fscal            = felec;
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = _mm_mul_pd(fscal,dx21);
 531             ty               = _mm_mul_pd(fscal,dy21);
 532             tz               = _mm_mul_pd(fscal,dz21);
 533
 534             /* Update vectorial force */
 535             fix2             = _mm_add_pd(fix2,tx);
 536             fiy2             = _mm_add_pd(fiy2,ty);
 537             fiz2             = _mm_add_pd(fiz2,tz);
 538
 539             fjx1             = _mm_add_pd(fjx1,tx);
 540             fjy1             = _mm_add_pd(fjy1,ty);
 541             fjz1             = _mm_add_pd(fjz1,tz);
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             /* REACTION-FIELD ELECTROSTATICS */
 548             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 549             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 550
 551             /* Update potential sum for this i atom from the interaction with this j atom. */
 552             velecsum         = _mm_add_pd(velecsum,velec);
 553
 554             fscal            = felec;
 555
 556             /* Calculate temporary vectorial force */
 557             tx               = _mm_mul_pd(fscal,dx22);
 558             ty               = _mm_mul_pd(fscal,dy22);
 559             tz               = _mm_mul_pd(fscal,dz22);
 560
 561             /* Update vectorial force */
 562             fix2             = _mm_add_pd(fix2,tx);
 563             fiy2             = _mm_add_pd(fiy2,ty);
 564             fiz2             = _mm_add_pd(fiz2,tz);
 565
 566             fjx2             = _mm_add_pd(fjx2,tx);
 567             fjy2             = _mm_add_pd(fjy2,ty);
 568             fjz2             = _mm_add_pd(fjz2,tz);
 569
 570             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 571
 572             /* Inner loop uses 323 flops */
 573         }
 574
 575         if(jidx<j_index_end)
 576         {
 577
 578             jnrA             = jjnr[jidx];
 579             j_coord_offsetA  = DIM*jnrA;
 580
 581             /* load j atom coordinates */
 582             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 583                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 584
 585             /* Calculate displacement vector */
 586             dx00             = _mm_sub_pd(ix0,jx0);
 587             dy00             = _mm_sub_pd(iy0,jy0);
 588             dz00             = _mm_sub_pd(iz0,jz0);
 589             dx01             = _mm_sub_pd(ix0,jx1);
 590             dy01             = _mm_sub_pd(iy0,jy1);
 591             dz01             = _mm_sub_pd(iz0,jz1);
 592             dx02             = _mm_sub_pd(ix0,jx2);
 593             dy02             = _mm_sub_pd(iy0,jy2);
 594             dz02             = _mm_sub_pd(iz0,jz2);
 595             dx10             = _mm_sub_pd(ix1,jx0);
 596             dy10             = _mm_sub_pd(iy1,jy0);
 597             dz10             = _mm_sub_pd(iz1,jz0);
 598             dx11             = _mm_sub_pd(ix1,jx1);
 599             dy11             = _mm_sub_pd(iy1,jy1);
 600             dz11             = _mm_sub_pd(iz1,jz1);
 601             dx12             = _mm_sub_pd(ix1,jx2);
 602             dy12             = _mm_sub_pd(iy1,jy2);
 603             dz12             = _mm_sub_pd(iz1,jz2);
 604             dx20             = _mm_sub_pd(ix2,jx0);
 605             dy20             = _mm_sub_pd(iy2,jy0);
 606             dz20             = _mm_sub_pd(iz2,jz0);
 607             dx21             = _mm_sub_pd(ix2,jx1);
 608             dy21             = _mm_sub_pd(iy2,jy1);
 609             dz21             = _mm_sub_pd(iz2,jz1);
 610             dx22             = _mm_sub_pd(ix2,jx2);
 611             dy22             = _mm_sub_pd(iy2,jy2);
 612             dz22             = _mm_sub_pd(iz2,jz2);
 613
 614             /* Calculate squared distance and things based on it */
 615             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 616             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 617             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 618             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 619             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 620             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 621             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 622             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 623             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 624
 625             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 626             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 627             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 628             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 629             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 630             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 631             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 632             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 633             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 634
 635             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 636             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 637             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 638             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 639             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 640             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 641             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 642             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 643             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 644
 645             fjx0             = _mm_setzero_pd();
 646             fjy0             = _mm_setzero_pd();
 647             fjz0             = _mm_setzero_pd();
 648             fjx1             = _mm_setzero_pd();
 649             fjy1             = _mm_setzero_pd();
 650             fjz1             = _mm_setzero_pd();
 651             fjx2             = _mm_setzero_pd();
 652             fjy2             = _mm_setzero_pd();
 653             fjz2             = _mm_setzero_pd();
 654
 655             /**************************
 656              * CALCULATE INTERACTIONS *
 657              **************************/
 658
 659             r00              = _mm_mul_pd(rsq00,rinv00);
 660
 661             /* Calculate table index by multiplying r with table scale and truncate to integer */
 662             rt               = _mm_mul_pd(r00,vftabscale);
 663             vfitab           = _mm_cvttpd_epi32(rt);
 664             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 665             vfitab           = _mm_slli_epi32(vfitab,3);
 666
 667             /* REACTION-FIELD ELECTROSTATICS */
 668             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 669             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 670
 671             /* CUBIC SPLINE TABLE DISPERSION */
 672             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 673             F                = _mm_setzero_pd();
 674             GMX_MM_TRANSPOSE2_PD(Y,F);
 675             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 676             H                = _mm_setzero_pd();
 677             GMX_MM_TRANSPOSE2_PD(G,H);
 678             Heps             = _mm_mul_pd(vfeps,H);
 679             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 680             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 681             vvdw6            = _mm_mul_pd(c6_00,VV);
 682             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 683             fvdw6            = _mm_mul_pd(c6_00,FF);
 684
 685             /* CUBIC SPLINE TABLE REPULSION */
 686             vfitab           = _mm_add_epi32(vfitab,ifour);
 687             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 688             F                = _mm_setzero_pd();
 689             GMX_MM_TRANSPOSE2_PD(Y,F);
 690             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 691             H                = _mm_setzero_pd();
 692             GMX_MM_TRANSPOSE2_PD(G,H);
 693             Heps             = _mm_mul_pd(vfeps,H);
 694             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 695             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 696             vvdw12           = _mm_mul_pd(c12_00,VV);
 697             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 698             fvdw12           = _mm_mul_pd(c12_00,FF);
 699             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 700             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 701
 702             /* Update potential sum for this i atom from the interaction with this j atom. */
 703             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 704             velecsum         = _mm_add_pd(velecsum,velec);
 705             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 706             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 707
 708             fscal            = _mm_add_pd(felec,fvdw);
 709
 710             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 711
 712             /* Calculate temporary vectorial force */
 713             tx               = _mm_mul_pd(fscal,dx00);
 714             ty               = _mm_mul_pd(fscal,dy00);
 715             tz               = _mm_mul_pd(fscal,dz00);
 716
 717             /* Update vectorial force */
 718             fix0             = _mm_add_pd(fix0,tx);
 719             fiy0             = _mm_add_pd(fiy0,ty);
 720             fiz0             = _mm_add_pd(fiz0,tz);
 721
 722             fjx0             = _mm_add_pd(fjx0,tx);
 723             fjy0             = _mm_add_pd(fjy0,ty);
 724             fjz0             = _mm_add_pd(fjz0,tz);
 725
 726             /**************************
 727              * CALCULATE INTERACTIONS *
 728              **************************/
 729
 730             /* REACTION-FIELD ELECTROSTATICS */
 731             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 732             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 733
 734             /* Update potential sum for this i atom from the interaction with this j atom. */
 735             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 736             velecsum         = _mm_add_pd(velecsum,velec);
 737
 738             fscal            = felec;
 739
 740             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 741
 742             /* Calculate temporary vectorial force */
 743             tx               = _mm_mul_pd(fscal,dx01);
 744             ty               = _mm_mul_pd(fscal,dy01);
 745             tz               = _mm_mul_pd(fscal,dz01);
 746
 747             /* Update vectorial force */
 748             fix0             = _mm_add_pd(fix0,tx);
 749             fiy0             = _mm_add_pd(fiy0,ty);
 750             fiz0             = _mm_add_pd(fiz0,tz);
 751
 752             fjx1             = _mm_add_pd(fjx1,tx);
 753             fjy1             = _mm_add_pd(fjy1,ty);
 754             fjz1             = _mm_add_pd(fjz1,tz);
 755
 756             /**************************
 757              * CALCULATE INTERACTIONS *
 758              **************************/
 759
 760             /* REACTION-FIELD ELECTROSTATICS */
 761             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 762             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 763
 764             /* Update potential sum for this i atom from the interaction with this j atom. */
 765             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 766             velecsum         = _mm_add_pd(velecsum,velec);
 767
 768             fscal            = felec;
 769
 770             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 771
 772             /* Calculate temporary vectorial force */
 773             tx               = _mm_mul_pd(fscal,dx02);
 774             ty               = _mm_mul_pd(fscal,dy02);
 775             tz               = _mm_mul_pd(fscal,dz02);
 776
 777             /* Update vectorial force */
 778             fix0             = _mm_add_pd(fix0,tx);
 779             fiy0             = _mm_add_pd(fiy0,ty);
 780             fiz0             = _mm_add_pd(fiz0,tz);
 781
 782             fjx2             = _mm_add_pd(fjx2,tx);
 783             fjy2             = _mm_add_pd(fjy2,ty);
 784             fjz2             = _mm_add_pd(fjz2,tz);
 785
 786             /**************************
 787              * CALCULATE INTERACTIONS *
 788              **************************/
 789
 790             /* REACTION-FIELD ELECTROSTATICS */
 791             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 792             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 793
 794             /* Update potential sum for this i atom from the interaction with this j atom. */
 795             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 796             velecsum         = _mm_add_pd(velecsum,velec);
 797
 798             fscal            = felec;
 799
 800             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 801
 802             /* Calculate temporary vectorial force */
 803             tx               = _mm_mul_pd(fscal,dx10);
 804             ty               = _mm_mul_pd(fscal,dy10);
 805             tz               = _mm_mul_pd(fscal,dz10);
 806
 807             /* Update vectorial force */
 808             fix1             = _mm_add_pd(fix1,tx);
 809             fiy1             = _mm_add_pd(fiy1,ty);
 810             fiz1             = _mm_add_pd(fiz1,tz);
 811
 812             fjx0             = _mm_add_pd(fjx0,tx);
 813             fjy0             = _mm_add_pd(fjy0,ty);
 814             fjz0             = _mm_add_pd(fjz0,tz);
 815
 816             /**************************
 817              * CALCULATE INTERACTIONS *
 818              **************************/
 819
 820             /* REACTION-FIELD ELECTROSTATICS */
 821             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 822             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 823
 824             /* Update potential sum for this i atom from the interaction with this j atom. */
 825             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 826             velecsum         = _mm_add_pd(velecsum,velec);
 827
 828             fscal            = felec;
 829
 830             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 831
 832             /* Calculate temporary vectorial force */
 833             tx               = _mm_mul_pd(fscal,dx11);
 834             ty               = _mm_mul_pd(fscal,dy11);
 835             tz               = _mm_mul_pd(fscal,dz11);
 836
 837             /* Update vectorial force */
 838             fix1             = _mm_add_pd(fix1,tx);
 839             fiy1             = _mm_add_pd(fiy1,ty);
 840             fiz1             = _mm_add_pd(fiz1,tz);
 841
 842             fjx1             = _mm_add_pd(fjx1,tx);
 843             fjy1             = _mm_add_pd(fjy1,ty);
 844             fjz1             = _mm_add_pd(fjz1,tz);
 845
 846             /**************************
 847              * CALCULATE INTERACTIONS *
 848              **************************/
 849
 850             /* REACTION-FIELD ELECTROSTATICS */
 851             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 852             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 853
 854             /* Update potential sum for this i atom from the interaction with this j atom. */
 855             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 856             velecsum         = _mm_add_pd(velecsum,velec);
 857
 858             fscal            = felec;
 859
 860             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 861
 862             /* Calculate temporary vectorial force */
 863             tx               = _mm_mul_pd(fscal,dx12);
 864             ty               = _mm_mul_pd(fscal,dy12);
 865             tz               = _mm_mul_pd(fscal,dz12);
 866
 867             /* Update vectorial force */
 868             fix1             = _mm_add_pd(fix1,tx);
 869             fiy1             = _mm_add_pd(fiy1,ty);
 870             fiz1             = _mm_add_pd(fiz1,tz);
 871
 872             fjx2             = _mm_add_pd(fjx2,tx);
 873             fjy2             = _mm_add_pd(fjy2,ty);
 874             fjz2             = _mm_add_pd(fjz2,tz);
 875
 876             /**************************
 877              * CALCULATE INTERACTIONS *
 878              **************************/
 879
 880             /* REACTION-FIELD ELECTROSTATICS */
 881             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 882             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 883
 884             /* Update potential sum for this i atom from the interaction with this j atom. */
 885             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 886             velecsum         = _mm_add_pd(velecsum,velec);
 887
 888             fscal            = felec;
 889
 890             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 891
 892             /* Calculate temporary vectorial force */
 893             tx               = _mm_mul_pd(fscal,dx20);
 894             ty               = _mm_mul_pd(fscal,dy20);
 895             tz               = _mm_mul_pd(fscal,dz20);
 896
 897             /* Update vectorial force */
 898             fix2             = _mm_add_pd(fix2,tx);
 899             fiy2             = _mm_add_pd(fiy2,ty);
 900             fiz2             = _mm_add_pd(fiz2,tz);
 901
 902             fjx0             = _mm_add_pd(fjx0,tx);
 903             fjy0             = _mm_add_pd(fjy0,ty);
 904             fjz0             = _mm_add_pd(fjz0,tz);
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             /* REACTION-FIELD ELECTROSTATICS */
 911             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 912             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 913
 914             /* Update potential sum for this i atom from the interaction with this j atom. */
 915             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 916             velecsum         = _mm_add_pd(velecsum,velec);
 917
 918             fscal            = felec;
 919
 920             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 921
 922             /* Calculate temporary vectorial force */
 923             tx               = _mm_mul_pd(fscal,dx21);
 924             ty               = _mm_mul_pd(fscal,dy21);
 925             tz               = _mm_mul_pd(fscal,dz21);
 926
 927             /* Update vectorial force */
 928             fix2             = _mm_add_pd(fix2,tx);
 929             fiy2             = _mm_add_pd(fiy2,ty);
 930             fiz2             = _mm_add_pd(fiz2,tz);
 931
 932             fjx1             = _mm_add_pd(fjx1,tx);
 933             fjy1             = _mm_add_pd(fjy1,ty);
 934             fjz1             = _mm_add_pd(fjz1,tz);
 935
 936             /**************************
 937              * CALCULATE INTERACTIONS *
 938              **************************/
 939
 940             /* REACTION-FIELD ELECTROSTATICS */
 941             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 942             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 943
 944             /* Update potential sum for this i atom from the interaction with this j atom. */
 945             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 946             velecsum         = _mm_add_pd(velecsum,velec);
 947
 948             fscal            = felec;
 949
 950             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = _mm_mul_pd(fscal,dx22);
 954             ty               = _mm_mul_pd(fscal,dy22);
 955             tz               = _mm_mul_pd(fscal,dz22);
 956
 957             /* Update vectorial force */
 958             fix2             = _mm_add_pd(fix2,tx);
 959             fiy2             = _mm_add_pd(fiy2,ty);
 960             fiz2             = _mm_add_pd(fiz2,tz);
 961
 962             fjx2             = _mm_add_pd(fjx2,tx);
 963             fjy2             = _mm_add_pd(fjy2,ty);
 964             fjz2             = _mm_add_pd(fjz2,tz);
 965
 966             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 967
 968             /* Inner loop uses 323 flops */
 969         }
 970
 971         /* End of innermost loop */
 972
 973         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 974                                               f+i_coord_offset,fshift+i_shift_offset);
 975
 976         ggid                        = gid[iidx];
 977         /* Update potential energies */
 978         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 979         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 980
 981         /* Increment number of inner iterations */
 982         inneriter                  += j_index_end - j_index_start;
 983
 984         /* Outer loop uses 20 flops */
 985     }
 986
 987     /* Increment number of outer iterations */
 988     outeriter        += nri;
 989
 990     /* Update outer/inner flops */
 991
 992     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*323);
 993 }
 994 /*
 995  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse2_double
 996  * Electrostatics interaction: ReactionField
 997  * VdW interaction:            CubicSplineTable
 998  * Geometry:                   Water3-Water3
 999  * Calculate force/pot:        Force
1000  */
1001 void
1002 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse2_double
1003                     (t_nblist                    * gmx_restrict       nlist,
1004                      rvec                        * gmx_restrict          xx,
1005                      rvec                        * gmx_restrict          ff,
1006                      t_forcerec                  * gmx_restrict          fr,
1007                      t_mdatoms                   * gmx_restrict     mdatoms,
1008                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1009                      t_nrnb                      * gmx_restrict        nrnb)
1010 {
1011     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1012      * just 0 for non-waters.
1013      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1014      * jnr indices corresponding to data put in the four positions in the SIMD register.
1015      */
1016     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1017     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1018     int              jnrA,jnrB;
1019     int              j_coord_offsetA,j_coord_offsetB;
1020     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1021     real             rcutoff_scalar;
1022     real             *shiftvec,*fshift,*x,*f;
1023     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1024     int              vdwioffset0;
1025     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1026     int              vdwioffset1;
1027     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1028     int              vdwioffset2;
1029     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1030     int              vdwjidx0A,vdwjidx0B;
1031     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1032     int              vdwjidx1A,vdwjidx1B;
1033     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1034     int              vdwjidx2A,vdwjidx2B;
1035     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1036     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1037     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1038     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1039     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1040     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1041     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1042     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1043     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1044     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1045     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1046     real             *charge;
1047     int              nvdwtype;
1048     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1049     int              *vdwtype;
1050     real             *vdwparam;
1051     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1052     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1053     __m128i          vfitab;
1054     __m128i          ifour       = _mm_set1_epi32(4);
1055     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1056     real             *vftab;
1057     __m128d          dummy_mask,cutoff_mask;
1058     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1059     __m128d          one     = _mm_set1_pd(1.0);
1060     __m128d          two     = _mm_set1_pd(2.0);
1061     x                = xx[0];
1062     f                = ff[0];
1063
1064     nri              = nlist->nri;
1065     iinr             = nlist->iinr;
1066     jindex           = nlist->jindex;
1067     jjnr             = nlist->jjnr;
1068     shiftidx         = nlist->shift;
1069     gid              = nlist->gid;
1070     shiftvec         = fr->shift_vec[0];
1071     fshift           = fr->fshift[0];
1072     facel            = _mm_set1_pd(fr->epsfac);
1073     charge           = mdatoms->chargeA;
1074     krf              = _mm_set1_pd(fr->ic->k_rf);
1075     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1076     crf              = _mm_set1_pd(fr->ic->c_rf);
1077     nvdwtype         = fr->ntype;
1078     vdwparam         = fr->nbfp;
1079     vdwtype          = mdatoms->typeA;
1080
1081     vftab            = kernel_data->table_vdw->data;
1082     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1083
1084     /* Setup water-specific parameters */
1085     inr              = nlist->iinr[0];
1086     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1087     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1088     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1089     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1090
1091     jq0              = _mm_set1_pd(charge[inr+0]);
1092     jq1              = _mm_set1_pd(charge[inr+1]);
1093     jq2              = _mm_set1_pd(charge[inr+2]);
1094     vdwjidx0A        = 2*vdwtype[inr+0];
1095     qq00             = _mm_mul_pd(iq0,jq0);
1096     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1097     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1098     qq01             = _mm_mul_pd(iq0,jq1);
1099     qq02             = _mm_mul_pd(iq0,jq2);
1100     qq10             = _mm_mul_pd(iq1,jq0);
1101     qq11             = _mm_mul_pd(iq1,jq1);
1102     qq12             = _mm_mul_pd(iq1,jq2);
1103     qq20             = _mm_mul_pd(iq2,jq0);
1104     qq21             = _mm_mul_pd(iq2,jq1);
1105     qq22             = _mm_mul_pd(iq2,jq2);
1106
1107     /* Avoid stupid compiler warnings */
1108     jnrA = jnrB = 0;
1109     j_coord_offsetA = 0;
1110     j_coord_offsetB = 0;
1111
1112     outeriter        = 0;
1113     inneriter        = 0;
1114
1115     /* Start outer loop over neighborlists */
1116     for(iidx=0; iidx<nri; iidx++)
1117     {
1118         /* Load shift vector for this list */
1119         i_shift_offset   = DIM*shiftidx[iidx];
1120
1121         /* Load limits for loop over neighbors */
1122         j_index_start    = jindex[iidx];
1123         j_index_end      = jindex[iidx+1];
1124
1125         /* Get outer coordinate index */
1126         inr              = iinr[iidx];
1127         i_coord_offset   = DIM*inr;
1128
1129         /* Load i particle coords and add shift vector */
1130         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1131                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1132
1133         fix0             = _mm_setzero_pd();
1134         fiy0             = _mm_setzero_pd();
1135         fiz0             = _mm_setzero_pd();
1136         fix1             = _mm_setzero_pd();
1137         fiy1             = _mm_setzero_pd();
1138         fiz1             = _mm_setzero_pd();
1139         fix2             = _mm_setzero_pd();
1140         fiy2             = _mm_setzero_pd();
1141         fiz2             = _mm_setzero_pd();
1142
1143         /* Start inner kernel loop */
1144         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1145         {
1146
1147             /* Get j neighbor index, and coordinate index */
1148             jnrA             = jjnr[jidx];
1149             jnrB             = jjnr[jidx+1];
1150             j_coord_offsetA  = DIM*jnrA;
1151             j_coord_offsetB  = DIM*jnrB;
1152
1153             /* load j atom coordinates */
1154             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1155                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1156
1157             /* Calculate displacement vector */
1158             dx00             = _mm_sub_pd(ix0,jx0);
1159             dy00             = _mm_sub_pd(iy0,jy0);
1160             dz00             = _mm_sub_pd(iz0,jz0);
1161             dx01             = _mm_sub_pd(ix0,jx1);
1162             dy01             = _mm_sub_pd(iy0,jy1);
1163             dz01             = _mm_sub_pd(iz0,jz1);
1164             dx02             = _mm_sub_pd(ix0,jx2);
1165             dy02             = _mm_sub_pd(iy0,jy2);
1166             dz02             = _mm_sub_pd(iz0,jz2);
1167             dx10             = _mm_sub_pd(ix1,jx0);
1168             dy10             = _mm_sub_pd(iy1,jy0);
1169             dz10             = _mm_sub_pd(iz1,jz0);
1170             dx11             = _mm_sub_pd(ix1,jx1);
1171             dy11             = _mm_sub_pd(iy1,jy1);
1172             dz11             = _mm_sub_pd(iz1,jz1);
1173             dx12             = _mm_sub_pd(ix1,jx2);
1174             dy12             = _mm_sub_pd(iy1,jy2);
1175             dz12             = _mm_sub_pd(iz1,jz2);
1176             dx20             = _mm_sub_pd(ix2,jx0);
1177             dy20             = _mm_sub_pd(iy2,jy0);
1178             dz20             = _mm_sub_pd(iz2,jz0);
1179             dx21             = _mm_sub_pd(ix2,jx1);
1180             dy21             = _mm_sub_pd(iy2,jy1);
1181             dz21             = _mm_sub_pd(iz2,jz1);
1182             dx22             = _mm_sub_pd(ix2,jx2);
1183             dy22             = _mm_sub_pd(iy2,jy2);
1184             dz22             = _mm_sub_pd(iz2,jz2);
1185
1186             /* Calculate squared distance and things based on it */
1187             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1188             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1189             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1190             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1191             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1192             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1193             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1194             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1195             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1196
1197             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1198             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1199             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1200             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1201             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1202             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1203             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1204             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1205             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1206
1207             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1208             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1209             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1210             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1211             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1212             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1213             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1214             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1215             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1216
1217             fjx0             = _mm_setzero_pd();
1218             fjy0             = _mm_setzero_pd();
1219             fjz0             = _mm_setzero_pd();
1220             fjx1             = _mm_setzero_pd();
1221             fjy1             = _mm_setzero_pd();
1222             fjz1             = _mm_setzero_pd();
1223             fjx2             = _mm_setzero_pd();
1224             fjy2             = _mm_setzero_pd();
1225             fjz2             = _mm_setzero_pd();
1226
1227             /**************************
1228              * CALCULATE INTERACTIONS *
1229              **************************/
1230
1231             r00              = _mm_mul_pd(rsq00,rinv00);
1232
1233             /* Calculate table index by multiplying r with table scale and truncate to integer */
1234             rt               = _mm_mul_pd(r00,vftabscale);
1235             vfitab           = _mm_cvttpd_epi32(rt);
1236             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1237             vfitab           = _mm_slli_epi32(vfitab,3);
1238
1239             /* REACTION-FIELD ELECTROSTATICS */
1240             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1241
1242             /* CUBIC SPLINE TABLE DISPERSION */
1243             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1244             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1245             GMX_MM_TRANSPOSE2_PD(Y,F);
1246             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1247             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1248             GMX_MM_TRANSPOSE2_PD(G,H);
1249             Heps             = _mm_mul_pd(vfeps,H);
1250             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1251             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1252             fvdw6            = _mm_mul_pd(c6_00,FF);
1253
1254             /* CUBIC SPLINE TABLE REPULSION */
1255             vfitab           = _mm_add_epi32(vfitab,ifour);
1256             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1257             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1258             GMX_MM_TRANSPOSE2_PD(Y,F);
1259             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1260             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1261             GMX_MM_TRANSPOSE2_PD(G,H);
1262             Heps             = _mm_mul_pd(vfeps,H);
1263             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1264             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1265             fvdw12           = _mm_mul_pd(c12_00,FF);
1266             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1267
1268             fscal            = _mm_add_pd(felec,fvdw);
1269
1270             /* Calculate temporary vectorial force */
1271             tx               = _mm_mul_pd(fscal,dx00);
1272             ty               = _mm_mul_pd(fscal,dy00);
1273             tz               = _mm_mul_pd(fscal,dz00);
1274
1275             /* Update vectorial force */
1276             fix0             = _mm_add_pd(fix0,tx);
1277             fiy0             = _mm_add_pd(fiy0,ty);
1278             fiz0             = _mm_add_pd(fiz0,tz);
1279
1280             fjx0             = _mm_add_pd(fjx0,tx);
1281             fjy0             = _mm_add_pd(fjy0,ty);
1282             fjz0             = _mm_add_pd(fjz0,tz);
1283
1284             /**************************
1285              * CALCULATE INTERACTIONS *
1286              **************************/
1287
1288             /* REACTION-FIELD ELECTROSTATICS */
1289             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1290
1291             fscal            = felec;
1292
1293             /* Calculate temporary vectorial force */
1294             tx               = _mm_mul_pd(fscal,dx01);
1295             ty               = _mm_mul_pd(fscal,dy01);
1296             tz               = _mm_mul_pd(fscal,dz01);
1297
1298             /* Update vectorial force */
1299             fix0             = _mm_add_pd(fix0,tx);
1300             fiy0             = _mm_add_pd(fiy0,ty);
1301             fiz0             = _mm_add_pd(fiz0,tz);
1302
1303             fjx1             = _mm_add_pd(fjx1,tx);
1304             fjy1             = _mm_add_pd(fjy1,ty);
1305             fjz1             = _mm_add_pd(fjz1,tz);
1306
1307             /**************************
1308              * CALCULATE INTERACTIONS *
1309              **************************/
1310
1311             /* REACTION-FIELD ELECTROSTATICS */
1312             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1313
1314             fscal            = felec;
1315
1316             /* Calculate temporary vectorial force */
1317             tx               = _mm_mul_pd(fscal,dx02);
1318             ty               = _mm_mul_pd(fscal,dy02);
1319             tz               = _mm_mul_pd(fscal,dz02);
1320
1321             /* Update vectorial force */
1322             fix0             = _mm_add_pd(fix0,tx);
1323             fiy0             = _mm_add_pd(fiy0,ty);
1324             fiz0             = _mm_add_pd(fiz0,tz);
1325
1326             fjx2             = _mm_add_pd(fjx2,tx);
1327             fjy2             = _mm_add_pd(fjy2,ty);
1328             fjz2             = _mm_add_pd(fjz2,tz);
1329
1330             /**************************
1331              * CALCULATE INTERACTIONS *
1332              **************************/
1333
1334             /* REACTION-FIELD ELECTROSTATICS */
1335             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1336
1337             fscal            = felec;
1338
1339             /* Calculate temporary vectorial force */
1340             tx               = _mm_mul_pd(fscal,dx10);
1341             ty               = _mm_mul_pd(fscal,dy10);
1342             tz               = _mm_mul_pd(fscal,dz10);
1343
1344             /* Update vectorial force */
1345             fix1             = _mm_add_pd(fix1,tx);
1346             fiy1             = _mm_add_pd(fiy1,ty);
1347             fiz1             = _mm_add_pd(fiz1,tz);
1348
1349             fjx0             = _mm_add_pd(fjx0,tx);
1350             fjy0             = _mm_add_pd(fjy0,ty);
1351             fjz0             = _mm_add_pd(fjz0,tz);
1352
1353             /**************************
1354              * CALCULATE INTERACTIONS *
1355              **************************/
1356
1357             /* REACTION-FIELD ELECTROSTATICS */
1358             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1359
1360             fscal            = felec;
1361
1362             /* Calculate temporary vectorial force */
1363             tx               = _mm_mul_pd(fscal,dx11);
1364             ty               = _mm_mul_pd(fscal,dy11);
1365             tz               = _mm_mul_pd(fscal,dz11);
1366
1367             /* Update vectorial force */
1368             fix1             = _mm_add_pd(fix1,tx);
1369             fiy1             = _mm_add_pd(fiy1,ty);
1370             fiz1             = _mm_add_pd(fiz1,tz);
1371
1372             fjx1             = _mm_add_pd(fjx1,tx);
1373             fjy1             = _mm_add_pd(fjy1,ty);
1374             fjz1             = _mm_add_pd(fjz1,tz);
1375
1376             /**************************
1377              * CALCULATE INTERACTIONS *
1378              **************************/
1379
1380             /* REACTION-FIELD ELECTROSTATICS */
1381             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1382
1383             fscal            = felec;
1384
1385             /* Calculate temporary vectorial force */
1386             tx               = _mm_mul_pd(fscal,dx12);
1387             ty               = _mm_mul_pd(fscal,dy12);
1388             tz               = _mm_mul_pd(fscal,dz12);
1389
1390             /* Update vectorial force */
1391             fix1             = _mm_add_pd(fix1,tx);
1392             fiy1             = _mm_add_pd(fiy1,ty);
1393             fiz1             = _mm_add_pd(fiz1,tz);
1394
1395             fjx2             = _mm_add_pd(fjx2,tx);
1396             fjy2             = _mm_add_pd(fjy2,ty);
1397             fjz2             = _mm_add_pd(fjz2,tz);
1398
1399             /**************************
1400              * CALCULATE INTERACTIONS *
1401              **************************/
1402
1403             /* REACTION-FIELD ELECTROSTATICS */
1404             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1405
1406             fscal            = felec;
1407
1408             /* Calculate temporary vectorial force */
1409             tx               = _mm_mul_pd(fscal,dx20);
1410             ty               = _mm_mul_pd(fscal,dy20);
1411             tz               = _mm_mul_pd(fscal,dz20);
1412
1413             /* Update vectorial force */
1414             fix2             = _mm_add_pd(fix2,tx);
1415             fiy2             = _mm_add_pd(fiy2,ty);
1416             fiz2             = _mm_add_pd(fiz2,tz);
1417
1418             fjx0             = _mm_add_pd(fjx0,tx);
1419             fjy0             = _mm_add_pd(fjy0,ty);
1420             fjz0             = _mm_add_pd(fjz0,tz);
1421
1422             /**************************
1423              * CALCULATE INTERACTIONS *
1424              **************************/
1425
1426             /* REACTION-FIELD ELECTROSTATICS */
1427             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1428
1429             fscal            = felec;
1430
1431             /* Calculate temporary vectorial force */
1432             tx               = _mm_mul_pd(fscal,dx21);
1433             ty               = _mm_mul_pd(fscal,dy21);
1434             tz               = _mm_mul_pd(fscal,dz21);
1435
1436             /* Update vectorial force */
1437             fix2             = _mm_add_pd(fix2,tx);
1438             fiy2             = _mm_add_pd(fiy2,ty);
1439             fiz2             = _mm_add_pd(fiz2,tz);
1440
1441             fjx1             = _mm_add_pd(fjx1,tx);
1442             fjy1             = _mm_add_pd(fjy1,ty);
1443             fjz1             = _mm_add_pd(fjz1,tz);
1444
1445             /**************************
1446              * CALCULATE INTERACTIONS *
1447              **************************/
1448
1449             /* REACTION-FIELD ELECTROSTATICS */
1450             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1451
1452             fscal            = felec;
1453
1454             /* Calculate temporary vectorial force */
1455             tx               = _mm_mul_pd(fscal,dx22);
1456             ty               = _mm_mul_pd(fscal,dy22);
1457             tz               = _mm_mul_pd(fscal,dz22);
1458
1459             /* Update vectorial force */
1460             fix2             = _mm_add_pd(fix2,tx);
1461             fiy2             = _mm_add_pd(fiy2,ty);
1462             fiz2             = _mm_add_pd(fiz2,tz);
1463
1464             fjx2             = _mm_add_pd(fjx2,tx);
1465             fjy2             = _mm_add_pd(fjy2,ty);
1466             fjz2             = _mm_add_pd(fjz2,tz);
1467
1468             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1469
1470             /* Inner loop uses 270 flops */
1471         }
1472
1473         if(jidx<j_index_end)
1474         {
1475
1476             jnrA             = jjnr[jidx];
1477             j_coord_offsetA  = DIM*jnrA;
1478
1479             /* load j atom coordinates */
1480             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1481                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1482
1483             /* Calculate displacement vector */
1484             dx00             = _mm_sub_pd(ix0,jx0);
1485             dy00             = _mm_sub_pd(iy0,jy0);
1486             dz00             = _mm_sub_pd(iz0,jz0);
1487             dx01             = _mm_sub_pd(ix0,jx1);
1488             dy01             = _mm_sub_pd(iy0,jy1);
1489             dz01             = _mm_sub_pd(iz0,jz1);
1490             dx02             = _mm_sub_pd(ix0,jx2);
1491             dy02             = _mm_sub_pd(iy0,jy2);
1492             dz02             = _mm_sub_pd(iz0,jz2);
1493             dx10             = _mm_sub_pd(ix1,jx0);
1494             dy10             = _mm_sub_pd(iy1,jy0);
1495             dz10             = _mm_sub_pd(iz1,jz0);
1496             dx11             = _mm_sub_pd(ix1,jx1);
1497             dy11             = _mm_sub_pd(iy1,jy1);
1498             dz11             = _mm_sub_pd(iz1,jz1);
1499             dx12             = _mm_sub_pd(ix1,jx2);
1500             dy12             = _mm_sub_pd(iy1,jy2);
1501             dz12             = _mm_sub_pd(iz1,jz2);
1502             dx20             = _mm_sub_pd(ix2,jx0);
1503             dy20             = _mm_sub_pd(iy2,jy0);
1504             dz20             = _mm_sub_pd(iz2,jz0);
1505             dx21             = _mm_sub_pd(ix2,jx1);
1506             dy21             = _mm_sub_pd(iy2,jy1);
1507             dz21             = _mm_sub_pd(iz2,jz1);
1508             dx22             = _mm_sub_pd(ix2,jx2);
1509             dy22             = _mm_sub_pd(iy2,jy2);
1510             dz22             = _mm_sub_pd(iz2,jz2);
1511
1512             /* Calculate squared distance and things based on it */
1513             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1514             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1515             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1516             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1517             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1518             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1519             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1520             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1521             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1522
1523             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1524             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1525             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1526             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1527             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1528             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1529             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1530             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1531             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1532
1533             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1534             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1535             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1536             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1537             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1538             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1539             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1540             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1541             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1542
1543             fjx0             = _mm_setzero_pd();
1544             fjy0             = _mm_setzero_pd();
1545             fjz0             = _mm_setzero_pd();
1546             fjx1             = _mm_setzero_pd();
1547             fjy1             = _mm_setzero_pd();
1548             fjz1             = _mm_setzero_pd();
1549             fjx2             = _mm_setzero_pd();
1550             fjy2             = _mm_setzero_pd();
1551             fjz2             = _mm_setzero_pd();
1552
1553             /**************************
1554              * CALCULATE INTERACTIONS *
1555              **************************/
1556
1557             r00              = _mm_mul_pd(rsq00,rinv00);
1558
1559             /* Calculate table index by multiplying r with table scale and truncate to integer */
1560             rt               = _mm_mul_pd(r00,vftabscale);
1561             vfitab           = _mm_cvttpd_epi32(rt);
1562             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1563             vfitab           = _mm_slli_epi32(vfitab,3);
1564
1565             /* REACTION-FIELD ELECTROSTATICS */
1566             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1567
1568             /* CUBIC SPLINE TABLE DISPERSION */
1569             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1570             F                = _mm_setzero_pd();
1571             GMX_MM_TRANSPOSE2_PD(Y,F);
1572             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1573             H                = _mm_setzero_pd();
1574             GMX_MM_TRANSPOSE2_PD(G,H);
1575             Heps             = _mm_mul_pd(vfeps,H);
1576             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1577             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1578             fvdw6            = _mm_mul_pd(c6_00,FF);
1579
1580             /* CUBIC SPLINE TABLE REPULSION */
1581             vfitab           = _mm_add_epi32(vfitab,ifour);
1582             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1583             F                = _mm_setzero_pd();
1584             GMX_MM_TRANSPOSE2_PD(Y,F);
1585             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1586             H                = _mm_setzero_pd();
1587             GMX_MM_TRANSPOSE2_PD(G,H);
1588             Heps             = _mm_mul_pd(vfeps,H);
1589             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1590             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1591             fvdw12           = _mm_mul_pd(c12_00,FF);
1592             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1593
1594             fscal            = _mm_add_pd(felec,fvdw);
1595
1596             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1597
1598             /* Calculate temporary vectorial force */
1599             tx               = _mm_mul_pd(fscal,dx00);
1600             ty               = _mm_mul_pd(fscal,dy00);
1601             tz               = _mm_mul_pd(fscal,dz00);
1602
1603             /* Update vectorial force */
1604             fix0             = _mm_add_pd(fix0,tx);
1605             fiy0             = _mm_add_pd(fiy0,ty);
1606             fiz0             = _mm_add_pd(fiz0,tz);
1607
1608             fjx0             = _mm_add_pd(fjx0,tx);
1609             fjy0             = _mm_add_pd(fjy0,ty);
1610             fjz0             = _mm_add_pd(fjz0,tz);
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             /* REACTION-FIELD ELECTROSTATICS */
1617             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1618
1619             fscal            = felec;
1620
1621             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1622
1623             /* Calculate temporary vectorial force */
1624             tx               = _mm_mul_pd(fscal,dx01);
1625             ty               = _mm_mul_pd(fscal,dy01);
1626             tz               = _mm_mul_pd(fscal,dz01);
1627
1628             /* Update vectorial force */
1629             fix0             = _mm_add_pd(fix0,tx);
1630             fiy0             = _mm_add_pd(fiy0,ty);
1631             fiz0             = _mm_add_pd(fiz0,tz);
1632
1633             fjx1             = _mm_add_pd(fjx1,tx);
1634             fjy1             = _mm_add_pd(fjy1,ty);
1635             fjz1             = _mm_add_pd(fjz1,tz);
1636
1637             /**************************
1638              * CALCULATE INTERACTIONS *
1639              **************************/
1640
1641             /* REACTION-FIELD ELECTROSTATICS */
1642             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1643
1644             fscal            = felec;
1645
1646             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1647
1648             /* Calculate temporary vectorial force */
1649             tx               = _mm_mul_pd(fscal,dx02);
1650             ty               = _mm_mul_pd(fscal,dy02);
1651             tz               = _mm_mul_pd(fscal,dz02);
1652
1653             /* Update vectorial force */
1654             fix0             = _mm_add_pd(fix0,tx);
1655             fiy0             = _mm_add_pd(fiy0,ty);
1656             fiz0             = _mm_add_pd(fiz0,tz);
1657
1658             fjx2             = _mm_add_pd(fjx2,tx);
1659             fjy2             = _mm_add_pd(fjy2,ty);
1660             fjz2             = _mm_add_pd(fjz2,tz);
1661
1662             /**************************
1663              * CALCULATE INTERACTIONS *
1664              **************************/
1665
1666             /* REACTION-FIELD ELECTROSTATICS */
1667             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1668
1669             fscal            = felec;
1670
1671             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1672
1673             /* Calculate temporary vectorial force */
1674             tx               = _mm_mul_pd(fscal,dx10);
1675             ty               = _mm_mul_pd(fscal,dy10);
1676             tz               = _mm_mul_pd(fscal,dz10);
1677
1678             /* Update vectorial force */
1679             fix1             = _mm_add_pd(fix1,tx);
1680             fiy1             = _mm_add_pd(fiy1,ty);
1681             fiz1             = _mm_add_pd(fiz1,tz);
1682
1683             fjx0             = _mm_add_pd(fjx0,tx);
1684             fjy0             = _mm_add_pd(fjy0,ty);
1685             fjz0             = _mm_add_pd(fjz0,tz);
1686
1687             /**************************
1688              * CALCULATE INTERACTIONS *
1689              **************************/
1690
1691             /* REACTION-FIELD ELECTROSTATICS */
1692             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1693
1694             fscal            = felec;
1695
1696             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1697
1698             /* Calculate temporary vectorial force */
1699             tx               = _mm_mul_pd(fscal,dx11);
1700             ty               = _mm_mul_pd(fscal,dy11);
1701             tz               = _mm_mul_pd(fscal,dz11);
1702
1703             /* Update vectorial force */
1704             fix1             = _mm_add_pd(fix1,tx);
1705             fiy1             = _mm_add_pd(fiy1,ty);
1706             fiz1             = _mm_add_pd(fiz1,tz);
1707
1708             fjx1             = _mm_add_pd(fjx1,tx);
1709             fjy1             = _mm_add_pd(fjy1,ty);
1710             fjz1             = _mm_add_pd(fjz1,tz);
1711
1712             /**************************
1713              * CALCULATE INTERACTIONS *
1714              **************************/
1715
1716             /* REACTION-FIELD ELECTROSTATICS */
1717             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1718
1719             fscal            = felec;
1720
1721             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1722
1723             /* Calculate temporary vectorial force */
1724             tx               = _mm_mul_pd(fscal,dx12);
1725             ty               = _mm_mul_pd(fscal,dy12);
1726             tz               = _mm_mul_pd(fscal,dz12);
1727
1728             /* Update vectorial force */
1729             fix1             = _mm_add_pd(fix1,tx);
1730             fiy1             = _mm_add_pd(fiy1,ty);
1731             fiz1             = _mm_add_pd(fiz1,tz);
1732
1733             fjx2             = _mm_add_pd(fjx2,tx);
1734             fjy2             = _mm_add_pd(fjy2,ty);
1735             fjz2             = _mm_add_pd(fjz2,tz);
1736
1737             /**************************
1738              * CALCULATE INTERACTIONS *
1739              **************************/
1740
1741             /* REACTION-FIELD ELECTROSTATICS */
1742             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1743
1744             fscal            = felec;
1745
1746             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1747
1748             /* Calculate temporary vectorial force */
1749             tx               = _mm_mul_pd(fscal,dx20);
1750             ty               = _mm_mul_pd(fscal,dy20);
1751             tz               = _mm_mul_pd(fscal,dz20);
1752
1753             /* Update vectorial force */
1754             fix2             = _mm_add_pd(fix2,tx);
1755             fiy2             = _mm_add_pd(fiy2,ty);
1756             fiz2             = _mm_add_pd(fiz2,tz);
1757
1758             fjx0             = _mm_add_pd(fjx0,tx);
1759             fjy0             = _mm_add_pd(fjy0,ty);
1760             fjz0             = _mm_add_pd(fjz0,tz);
1761
1762             /**************************
1763              * CALCULATE INTERACTIONS *
1764              **************************/
1765
1766             /* REACTION-FIELD ELECTROSTATICS */
1767             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1768
1769             fscal            = felec;
1770
1771             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1772
1773             /* Calculate temporary vectorial force */
1774             tx               = _mm_mul_pd(fscal,dx21);
1775             ty               = _mm_mul_pd(fscal,dy21);
1776             tz               = _mm_mul_pd(fscal,dz21);
1777
1778             /* Update vectorial force */
1779             fix2             = _mm_add_pd(fix2,tx);
1780             fiy2             = _mm_add_pd(fiy2,ty);
1781             fiz2             = _mm_add_pd(fiz2,tz);
1782
1783             fjx1             = _mm_add_pd(fjx1,tx);
1784             fjy1             = _mm_add_pd(fjy1,ty);
1785             fjz1             = _mm_add_pd(fjz1,tz);
1786
1787             /**************************
1788              * CALCULATE INTERACTIONS *
1789              **************************/
1790
1791             /* REACTION-FIELD ELECTROSTATICS */
1792             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1793
1794             fscal            = felec;
1795
1796             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1797
1798             /* Calculate temporary vectorial force */
1799             tx               = _mm_mul_pd(fscal,dx22);
1800             ty               = _mm_mul_pd(fscal,dy22);
1801             tz               = _mm_mul_pd(fscal,dz22);
1802
1803             /* Update vectorial force */
1804             fix2             = _mm_add_pd(fix2,tx);
1805             fiy2             = _mm_add_pd(fiy2,ty);
1806             fiz2             = _mm_add_pd(fiz2,tz);
1807
1808             fjx2             = _mm_add_pd(fjx2,tx);
1809             fjy2             = _mm_add_pd(fjy2,ty);
1810             fjz2             = _mm_add_pd(fjz2,tz);
1811
1812             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1813
1814             /* Inner loop uses 270 flops */
1815         }
1816
1817         /* End of innermost loop */
1818
1819         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1820                                               f+i_coord_offset,fshift+i_shift_offset);
1821
1822         /* Increment number of inner iterations */
1823         inneriter                  += j_index_end - j_index_start;
1824
1825         /* Outer loop uses 18 flops */
1826     }
1827
1828     /* Increment number of outer iterations */
1829     outeriter        += nri;
1830
1831     /* Update outer/inner flops */
1832
1833     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*270);
1834 }