src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_sse4_1_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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 sse4_1_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sse4_1_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sse4_1_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     int              vdwjidx1A,vdwjidx1B;
  88     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  89     int              vdwjidx2A,vdwjidx2B;
  90     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  91     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  93     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  94     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  96     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  97     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  99     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 100     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 107     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 108     __m128i          vfitab;
 109     __m128i          ifour       = _mm_set1_epi32(4);
 110     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 111     real             *vftab;
 112     __m128d          dummy_mask,cutoff_mask;
 113     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 114     __m128d          one     = _mm_set1_pd(1.0);
 115     __m128d          two     = _mm_set1_pd(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm_set1_pd(fr->ic->epsfac);
 128     charge           = mdatoms->chargeA;
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     vftab            = kernel_data->table_vdw->data;
 134     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 139     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 140     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     jq0              = _mm_set1_pd(charge[inr+0]);
 144     jq1              = _mm_set1_pd(charge[inr+1]);
 145     jq2              = _mm_set1_pd(charge[inr+2]);
 146     vdwjidx0A        = 2*vdwtype[inr+0];
 147     qq00             = _mm_mul_pd(iq0,jq0);
 148     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 149     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 150     qq01             = _mm_mul_pd(iq0,jq1);
 151     qq02             = _mm_mul_pd(iq0,jq2);
 152     qq10             = _mm_mul_pd(iq1,jq0);
 153     qq11             = _mm_mul_pd(iq1,jq1);
 154     qq12             = _mm_mul_pd(iq1,jq2);
 155     qq20             = _mm_mul_pd(iq2,jq0);
 156     qq21             = _mm_mul_pd(iq2,jq1);
 157     qq22             = _mm_mul_pd(iq2,jq2);
 158
 159     /* Avoid stupid compiler warnings */
 160     jnrA = jnrB = 0;
 161     j_coord_offsetA = 0;
 162     j_coord_offsetB = 0;
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 184
 185         fix0             = _mm_setzero_pd();
 186         fiy0             = _mm_setzero_pd();
 187         fiz0             = _mm_setzero_pd();
 188         fix1             = _mm_setzero_pd();
 189         fiy1             = _mm_setzero_pd();
 190         fiz1             = _mm_setzero_pd();
 191         fix2             = _mm_setzero_pd();
 192         fiy2             = _mm_setzero_pd();
 193         fiz2             = _mm_setzero_pd();
 194
 195         /* Reset potential sums */
 196         velecsum         = _mm_setzero_pd();
 197         vvdwsum          = _mm_setzero_pd();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             j_coord_offsetA  = DIM*jnrA;
 207             j_coord_offsetB  = DIM*jnrB;
 208
 209             /* load j atom coordinates */
 210             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 211                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 212
 213             /* Calculate displacement vector */
 214             dx00             = _mm_sub_pd(ix0,jx0);
 215             dy00             = _mm_sub_pd(iy0,jy0);
 216             dz00             = _mm_sub_pd(iz0,jz0);
 217             dx01             = _mm_sub_pd(ix0,jx1);
 218             dy01             = _mm_sub_pd(iy0,jy1);
 219             dz01             = _mm_sub_pd(iz0,jz1);
 220             dx02             = _mm_sub_pd(ix0,jx2);
 221             dy02             = _mm_sub_pd(iy0,jy2);
 222             dz02             = _mm_sub_pd(iz0,jz2);
 223             dx10             = _mm_sub_pd(ix1,jx0);
 224             dy10             = _mm_sub_pd(iy1,jy0);
 225             dz10             = _mm_sub_pd(iz1,jz0);
 226             dx11             = _mm_sub_pd(ix1,jx1);
 227             dy11             = _mm_sub_pd(iy1,jy1);
 228             dz11             = _mm_sub_pd(iz1,jz1);
 229             dx12             = _mm_sub_pd(ix1,jx2);
 230             dy12             = _mm_sub_pd(iy1,jy2);
 231             dz12             = _mm_sub_pd(iz1,jz2);
 232             dx20             = _mm_sub_pd(ix2,jx0);
 233             dy20             = _mm_sub_pd(iy2,jy0);
 234             dz20             = _mm_sub_pd(iz2,jz0);
 235             dx21             = _mm_sub_pd(ix2,jx1);
 236             dy21             = _mm_sub_pd(iy2,jy1);
 237             dz21             = _mm_sub_pd(iz2,jz1);
 238             dx22             = _mm_sub_pd(ix2,jx2);
 239             dy22             = _mm_sub_pd(iy2,jy2);
 240             dz22             = _mm_sub_pd(iz2,jz2);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 244             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 245             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 246             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 247             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 248             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 249             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 250             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 251             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 252
 253             rinv00           = sse41_invsqrt_d(rsq00);
 254             rinv01           = sse41_invsqrt_d(rsq01);
 255             rinv02           = sse41_invsqrt_d(rsq02);
 256             rinv10           = sse41_invsqrt_d(rsq10);
 257             rinv11           = sse41_invsqrt_d(rsq11);
 258             rinv12           = sse41_invsqrt_d(rsq12);
 259             rinv20           = sse41_invsqrt_d(rsq20);
 260             rinv21           = sse41_invsqrt_d(rsq21);
 261             rinv22           = sse41_invsqrt_d(rsq22);
 262
 263             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 264             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 265             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 266             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 267             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 268             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 269             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 270             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 271             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 272
 273             fjx0             = _mm_setzero_pd();
 274             fjy0             = _mm_setzero_pd();
 275             fjz0             = _mm_setzero_pd();
 276             fjx1             = _mm_setzero_pd();
 277             fjy1             = _mm_setzero_pd();
 278             fjz1             = _mm_setzero_pd();
 279             fjx2             = _mm_setzero_pd();
 280             fjy2             = _mm_setzero_pd();
 281             fjz2             = _mm_setzero_pd();
 282
 283             /**************************
 284              * CALCULATE INTERACTIONS *
 285              **************************/
 286
 287             r00              = _mm_mul_pd(rsq00,rinv00);
 288
 289             /* Calculate table index by multiplying r with table scale and truncate to integer */
 290             rt               = _mm_mul_pd(r00,vftabscale);
 291             vfitab           = _mm_cvttpd_epi32(rt);
 292             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 293             vfitab           = _mm_slli_epi32(vfitab,3);
 294
 295             /* COULOMB ELECTROSTATICS */
 296             velec            = _mm_mul_pd(qq00,rinv00);
 297             felec            = _mm_mul_pd(velec,rinvsq00);
 298
 299             /* CUBIC SPLINE TABLE DISPERSION */
 300             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 301             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 302             GMX_MM_TRANSPOSE2_PD(Y,F);
 303             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 304             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 305             GMX_MM_TRANSPOSE2_PD(G,H);
 306             Heps             = _mm_mul_pd(vfeps,H);
 307             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 308             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 309             vvdw6            = _mm_mul_pd(c6_00,VV);
 310             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 311             fvdw6            = _mm_mul_pd(c6_00,FF);
 312
 313             /* CUBIC SPLINE TABLE REPULSION */
 314             vfitab           = _mm_add_epi32(vfitab,ifour);
 315             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 316             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 317             GMX_MM_TRANSPOSE2_PD(Y,F);
 318             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 319             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 320             GMX_MM_TRANSPOSE2_PD(G,H);
 321             Heps             = _mm_mul_pd(vfeps,H);
 322             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 323             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 324             vvdw12           = _mm_mul_pd(c12_00,VV);
 325             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 326             fvdw12           = _mm_mul_pd(c12_00,FF);
 327             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 328             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velecsum         = _mm_add_pd(velecsum,velec);
 332             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 333
 334             fscal            = _mm_add_pd(felec,fvdw);
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = _mm_mul_pd(fscal,dx00);
 338             ty               = _mm_mul_pd(fscal,dy00);
 339             tz               = _mm_mul_pd(fscal,dz00);
 340
 341             /* Update vectorial force */
 342             fix0             = _mm_add_pd(fix0,tx);
 343             fiy0             = _mm_add_pd(fiy0,ty);
 344             fiz0             = _mm_add_pd(fiz0,tz);
 345
 346             fjx0             = _mm_add_pd(fjx0,tx);
 347             fjy0             = _mm_add_pd(fjy0,ty);
 348             fjz0             = _mm_add_pd(fjz0,tz);
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             /* COULOMB ELECTROSTATICS */
 355             velec            = _mm_mul_pd(qq01,rinv01);
 356             felec            = _mm_mul_pd(velec,rinvsq01);
 357
 358             /* Update potential sum for this i atom from the interaction with this j atom. */
 359             velecsum         = _mm_add_pd(velecsum,velec);
 360
 361             fscal            = felec;
 362
 363             /* Calculate temporary vectorial force */
 364             tx               = _mm_mul_pd(fscal,dx01);
 365             ty               = _mm_mul_pd(fscal,dy01);
 366             tz               = _mm_mul_pd(fscal,dz01);
 367
 368             /* Update vectorial force */
 369             fix0             = _mm_add_pd(fix0,tx);
 370             fiy0             = _mm_add_pd(fiy0,ty);
 371             fiz0             = _mm_add_pd(fiz0,tz);
 372
 373             fjx1             = _mm_add_pd(fjx1,tx);
 374             fjy1             = _mm_add_pd(fjy1,ty);
 375             fjz1             = _mm_add_pd(fjz1,tz);
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             /* COULOMB ELECTROSTATICS */
 382             velec            = _mm_mul_pd(qq02,rinv02);
 383             felec            = _mm_mul_pd(velec,rinvsq02);
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velecsum         = _mm_add_pd(velecsum,velec);
 387
 388             fscal            = felec;
 389
 390             /* Calculate temporary vectorial force */
 391             tx               = _mm_mul_pd(fscal,dx02);
 392             ty               = _mm_mul_pd(fscal,dy02);
 393             tz               = _mm_mul_pd(fscal,dz02);
 394
 395             /* Update vectorial force */
 396             fix0             = _mm_add_pd(fix0,tx);
 397             fiy0             = _mm_add_pd(fiy0,ty);
 398             fiz0             = _mm_add_pd(fiz0,tz);
 399
 400             fjx2             = _mm_add_pd(fjx2,tx);
 401             fjy2             = _mm_add_pd(fjy2,ty);
 402             fjz2             = _mm_add_pd(fjz2,tz);
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             /* COULOMB ELECTROSTATICS */
 409             velec            = _mm_mul_pd(qq10,rinv10);
 410             felec            = _mm_mul_pd(velec,rinvsq10);
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             velecsum         = _mm_add_pd(velecsum,velec);
 414
 415             fscal            = felec;
 416
 417             /* Calculate temporary vectorial force */
 418             tx               = _mm_mul_pd(fscal,dx10);
 419             ty               = _mm_mul_pd(fscal,dy10);
 420             tz               = _mm_mul_pd(fscal,dz10);
 421
 422             /* Update vectorial force */
 423             fix1             = _mm_add_pd(fix1,tx);
 424             fiy1             = _mm_add_pd(fiy1,ty);
 425             fiz1             = _mm_add_pd(fiz1,tz);
 426
 427             fjx0             = _mm_add_pd(fjx0,tx);
 428             fjy0             = _mm_add_pd(fjy0,ty);
 429             fjz0             = _mm_add_pd(fjz0,tz);
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             /* COULOMB ELECTROSTATICS */
 436             velec            = _mm_mul_pd(qq11,rinv11);
 437             felec            = _mm_mul_pd(velec,rinvsq11);
 438
 439             /* Update potential sum for this i atom from the interaction with this j atom. */
 440             velecsum         = _mm_add_pd(velecsum,velec);
 441
 442             fscal            = felec;
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = _mm_mul_pd(fscal,dx11);
 446             ty               = _mm_mul_pd(fscal,dy11);
 447             tz               = _mm_mul_pd(fscal,dz11);
 448
 449             /* Update vectorial force */
 450             fix1             = _mm_add_pd(fix1,tx);
 451             fiy1             = _mm_add_pd(fiy1,ty);
 452             fiz1             = _mm_add_pd(fiz1,tz);
 453
 454             fjx1             = _mm_add_pd(fjx1,tx);
 455             fjy1             = _mm_add_pd(fjy1,ty);
 456             fjz1             = _mm_add_pd(fjz1,tz);
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             /* COULOMB ELECTROSTATICS */
 463             velec            = _mm_mul_pd(qq12,rinv12);
 464             felec            = _mm_mul_pd(velec,rinvsq12);
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velecsum         = _mm_add_pd(velecsum,velec);
 468
 469             fscal            = felec;
 470
 471             /* Calculate temporary vectorial force */
 472             tx               = _mm_mul_pd(fscal,dx12);
 473             ty               = _mm_mul_pd(fscal,dy12);
 474             tz               = _mm_mul_pd(fscal,dz12);
 475
 476             /* Update vectorial force */
 477             fix1             = _mm_add_pd(fix1,tx);
 478             fiy1             = _mm_add_pd(fiy1,ty);
 479             fiz1             = _mm_add_pd(fiz1,tz);
 480
 481             fjx2             = _mm_add_pd(fjx2,tx);
 482             fjy2             = _mm_add_pd(fjy2,ty);
 483             fjz2             = _mm_add_pd(fjz2,tz);
 484
 485             /**************************
 486              * CALCULATE INTERACTIONS *
 487              **************************/
 488
 489             /* COULOMB ELECTROSTATICS */
 490             velec            = _mm_mul_pd(qq20,rinv20);
 491             felec            = _mm_mul_pd(velec,rinvsq20);
 492
 493             /* Update potential sum for this i atom from the interaction with this j atom. */
 494             velecsum         = _mm_add_pd(velecsum,velec);
 495
 496             fscal            = felec;
 497
 498             /* Calculate temporary vectorial force */
 499             tx               = _mm_mul_pd(fscal,dx20);
 500             ty               = _mm_mul_pd(fscal,dy20);
 501             tz               = _mm_mul_pd(fscal,dz20);
 502
 503             /* Update vectorial force */
 504             fix2             = _mm_add_pd(fix2,tx);
 505             fiy2             = _mm_add_pd(fiy2,ty);
 506             fiz2             = _mm_add_pd(fiz2,tz);
 507
 508             fjx0             = _mm_add_pd(fjx0,tx);
 509             fjy0             = _mm_add_pd(fjy0,ty);
 510             fjz0             = _mm_add_pd(fjz0,tz);
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             /* COULOMB ELECTROSTATICS */
 517             velec            = _mm_mul_pd(qq21,rinv21);
 518             felec            = _mm_mul_pd(velec,rinvsq21);
 519
 520             /* Update potential sum for this i atom from the interaction with this j atom. */
 521             velecsum         = _mm_add_pd(velecsum,velec);
 522
 523             fscal            = felec;
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = _mm_mul_pd(fscal,dx21);
 527             ty               = _mm_mul_pd(fscal,dy21);
 528             tz               = _mm_mul_pd(fscal,dz21);
 529
 530             /* Update vectorial force */
 531             fix2             = _mm_add_pd(fix2,tx);
 532             fiy2             = _mm_add_pd(fiy2,ty);
 533             fiz2             = _mm_add_pd(fiz2,tz);
 534
 535             fjx1             = _mm_add_pd(fjx1,tx);
 536             fjy1             = _mm_add_pd(fjy1,ty);
 537             fjz1             = _mm_add_pd(fjz1,tz);
 538
 539             /**************************
 540              * CALCULATE INTERACTIONS *
 541              **************************/
 542
 543             /* COULOMB ELECTROSTATICS */
 544             velec            = _mm_mul_pd(qq22,rinv22);
 545             felec            = _mm_mul_pd(velec,rinvsq22);
 546
 547             /* Update potential sum for this i atom from the interaction with this j atom. */
 548             velecsum         = _mm_add_pd(velecsum,velec);
 549
 550             fscal            = felec;
 551
 552             /* Calculate temporary vectorial force */
 553             tx               = _mm_mul_pd(fscal,dx22);
 554             ty               = _mm_mul_pd(fscal,dy22);
 555             tz               = _mm_mul_pd(fscal,dz22);
 556
 557             /* Update vectorial force */
 558             fix2             = _mm_add_pd(fix2,tx);
 559             fiy2             = _mm_add_pd(fiy2,ty);
 560             fiz2             = _mm_add_pd(fiz2,tz);
 561
 562             fjx2             = _mm_add_pd(fjx2,tx);
 563             fjy2             = _mm_add_pd(fjy2,ty);
 564             fjz2             = _mm_add_pd(fjz2,tz);
 565
 566             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 567
 568             /* Inner loop uses 287 flops */
 569         }
 570
 571         if(jidx<j_index_end)
 572         {
 573
 574             jnrA             = jjnr[jidx];
 575             j_coord_offsetA  = DIM*jnrA;
 576
 577             /* load j atom coordinates */
 578             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 579                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 580
 581             /* Calculate displacement vector */
 582             dx00             = _mm_sub_pd(ix0,jx0);
 583             dy00             = _mm_sub_pd(iy0,jy0);
 584             dz00             = _mm_sub_pd(iz0,jz0);
 585             dx01             = _mm_sub_pd(ix0,jx1);
 586             dy01             = _mm_sub_pd(iy0,jy1);
 587             dz01             = _mm_sub_pd(iz0,jz1);
 588             dx02             = _mm_sub_pd(ix0,jx2);
 589             dy02             = _mm_sub_pd(iy0,jy2);
 590             dz02             = _mm_sub_pd(iz0,jz2);
 591             dx10             = _mm_sub_pd(ix1,jx0);
 592             dy10             = _mm_sub_pd(iy1,jy0);
 593             dz10             = _mm_sub_pd(iz1,jz0);
 594             dx11             = _mm_sub_pd(ix1,jx1);
 595             dy11             = _mm_sub_pd(iy1,jy1);
 596             dz11             = _mm_sub_pd(iz1,jz1);
 597             dx12             = _mm_sub_pd(ix1,jx2);
 598             dy12             = _mm_sub_pd(iy1,jy2);
 599             dz12             = _mm_sub_pd(iz1,jz2);
 600             dx20             = _mm_sub_pd(ix2,jx0);
 601             dy20             = _mm_sub_pd(iy2,jy0);
 602             dz20             = _mm_sub_pd(iz2,jz0);
 603             dx21             = _mm_sub_pd(ix2,jx1);
 604             dy21             = _mm_sub_pd(iy2,jy1);
 605             dz21             = _mm_sub_pd(iz2,jz1);
 606             dx22             = _mm_sub_pd(ix2,jx2);
 607             dy22             = _mm_sub_pd(iy2,jy2);
 608             dz22             = _mm_sub_pd(iz2,jz2);
 609
 610             /* Calculate squared distance and things based on it */
 611             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 612             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 613             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 614             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 615             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 616             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 617             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 618             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 619             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 620
 621             rinv00           = sse41_invsqrt_d(rsq00);
 622             rinv01           = sse41_invsqrt_d(rsq01);
 623             rinv02           = sse41_invsqrt_d(rsq02);
 624             rinv10           = sse41_invsqrt_d(rsq10);
 625             rinv11           = sse41_invsqrt_d(rsq11);
 626             rinv12           = sse41_invsqrt_d(rsq12);
 627             rinv20           = sse41_invsqrt_d(rsq20);
 628             rinv21           = sse41_invsqrt_d(rsq21);
 629             rinv22           = sse41_invsqrt_d(rsq22);
 630
 631             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 632             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 633             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 634             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 635             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 636             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 637             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 638             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 639             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 640
 641             fjx0             = _mm_setzero_pd();
 642             fjy0             = _mm_setzero_pd();
 643             fjz0             = _mm_setzero_pd();
 644             fjx1             = _mm_setzero_pd();
 645             fjy1             = _mm_setzero_pd();
 646             fjz1             = _mm_setzero_pd();
 647             fjx2             = _mm_setzero_pd();
 648             fjy2             = _mm_setzero_pd();
 649             fjz2             = _mm_setzero_pd();
 650
 651             /**************************
 652              * CALCULATE INTERACTIONS *
 653              **************************/
 654
 655             r00              = _mm_mul_pd(rsq00,rinv00);
 656
 657             /* Calculate table index by multiplying r with table scale and truncate to integer */
 658             rt               = _mm_mul_pd(r00,vftabscale);
 659             vfitab           = _mm_cvttpd_epi32(rt);
 660             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 661             vfitab           = _mm_slli_epi32(vfitab,3);
 662
 663             /* COULOMB ELECTROSTATICS */
 664             velec            = _mm_mul_pd(qq00,rinv00);
 665             felec            = _mm_mul_pd(velec,rinvsq00);
 666
 667             /* CUBIC SPLINE TABLE DISPERSION */
 668             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 669             F                = _mm_setzero_pd();
 670             GMX_MM_TRANSPOSE2_PD(Y,F);
 671             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 672             H                = _mm_setzero_pd();
 673             GMX_MM_TRANSPOSE2_PD(G,H);
 674             Heps             = _mm_mul_pd(vfeps,H);
 675             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 676             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 677             vvdw6            = _mm_mul_pd(c6_00,VV);
 678             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 679             fvdw6            = _mm_mul_pd(c6_00,FF);
 680
 681             /* CUBIC SPLINE TABLE REPULSION */
 682             vfitab           = _mm_add_epi32(vfitab,ifour);
 683             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 684             F                = _mm_setzero_pd();
 685             GMX_MM_TRANSPOSE2_PD(Y,F);
 686             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 687             H                = _mm_setzero_pd();
 688             GMX_MM_TRANSPOSE2_PD(G,H);
 689             Heps             = _mm_mul_pd(vfeps,H);
 690             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 691             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 692             vvdw12           = _mm_mul_pd(c12_00,VV);
 693             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 694             fvdw12           = _mm_mul_pd(c12_00,FF);
 695             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 696             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 697
 698             /* Update potential sum for this i atom from the interaction with this j atom. */
 699             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 700             velecsum         = _mm_add_pd(velecsum,velec);
 701             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 702             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 703
 704             fscal            = _mm_add_pd(felec,fvdw);
 705
 706             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 707
 708             /* Calculate temporary vectorial force */
 709             tx               = _mm_mul_pd(fscal,dx00);
 710             ty               = _mm_mul_pd(fscal,dy00);
 711             tz               = _mm_mul_pd(fscal,dz00);
 712
 713             /* Update vectorial force */
 714             fix0             = _mm_add_pd(fix0,tx);
 715             fiy0             = _mm_add_pd(fiy0,ty);
 716             fiz0             = _mm_add_pd(fiz0,tz);
 717
 718             fjx0             = _mm_add_pd(fjx0,tx);
 719             fjy0             = _mm_add_pd(fjy0,ty);
 720             fjz0             = _mm_add_pd(fjz0,tz);
 721
 722             /**************************
 723              * CALCULATE INTERACTIONS *
 724              **************************/
 725
 726             /* COULOMB ELECTROSTATICS */
 727             velec            = _mm_mul_pd(qq01,rinv01);
 728             felec            = _mm_mul_pd(velec,rinvsq01);
 729
 730             /* Update potential sum for this i atom from the interaction with this j atom. */
 731             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 732             velecsum         = _mm_add_pd(velecsum,velec);
 733
 734             fscal            = felec;
 735
 736             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 737
 738             /* Calculate temporary vectorial force */
 739             tx               = _mm_mul_pd(fscal,dx01);
 740             ty               = _mm_mul_pd(fscal,dy01);
 741             tz               = _mm_mul_pd(fscal,dz01);
 742
 743             /* Update vectorial force */
 744             fix0             = _mm_add_pd(fix0,tx);
 745             fiy0             = _mm_add_pd(fiy0,ty);
 746             fiz0             = _mm_add_pd(fiz0,tz);
 747
 748             fjx1             = _mm_add_pd(fjx1,tx);
 749             fjy1             = _mm_add_pd(fjy1,ty);
 750             fjz1             = _mm_add_pd(fjz1,tz);
 751
 752             /**************************
 753              * CALCULATE INTERACTIONS *
 754              **************************/
 755
 756             /* COULOMB ELECTROSTATICS */
 757             velec            = _mm_mul_pd(qq02,rinv02);
 758             felec            = _mm_mul_pd(velec,rinvsq02);
 759
 760             /* Update potential sum for this i atom from the interaction with this j atom. */
 761             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 762             velecsum         = _mm_add_pd(velecsum,velec);
 763
 764             fscal            = felec;
 765
 766             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 767
 768             /* Calculate temporary vectorial force */
 769             tx               = _mm_mul_pd(fscal,dx02);
 770             ty               = _mm_mul_pd(fscal,dy02);
 771             tz               = _mm_mul_pd(fscal,dz02);
 772
 773             /* Update vectorial force */
 774             fix0             = _mm_add_pd(fix0,tx);
 775             fiy0             = _mm_add_pd(fiy0,ty);
 776             fiz0             = _mm_add_pd(fiz0,tz);
 777
 778             fjx2             = _mm_add_pd(fjx2,tx);
 779             fjy2             = _mm_add_pd(fjy2,ty);
 780             fjz2             = _mm_add_pd(fjz2,tz);
 781
 782             /**************************
 783              * CALCULATE INTERACTIONS *
 784              **************************/
 785
 786             /* COULOMB ELECTROSTATICS */
 787             velec            = _mm_mul_pd(qq10,rinv10);
 788             felec            = _mm_mul_pd(velec,rinvsq10);
 789
 790             /* Update potential sum for this i atom from the interaction with this j atom. */
 791             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 792             velecsum         = _mm_add_pd(velecsum,velec);
 793
 794             fscal            = felec;
 795
 796             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 797
 798             /* Calculate temporary vectorial force */
 799             tx               = _mm_mul_pd(fscal,dx10);
 800             ty               = _mm_mul_pd(fscal,dy10);
 801             tz               = _mm_mul_pd(fscal,dz10);
 802
 803             /* Update vectorial force */
 804             fix1             = _mm_add_pd(fix1,tx);
 805             fiy1             = _mm_add_pd(fiy1,ty);
 806             fiz1             = _mm_add_pd(fiz1,tz);
 807
 808             fjx0             = _mm_add_pd(fjx0,tx);
 809             fjy0             = _mm_add_pd(fjy0,ty);
 810             fjz0             = _mm_add_pd(fjz0,tz);
 811
 812             /**************************
 813              * CALCULATE INTERACTIONS *
 814              **************************/
 815
 816             /* COULOMB ELECTROSTATICS */
 817             velec            = _mm_mul_pd(qq11,rinv11);
 818             felec            = _mm_mul_pd(velec,rinvsq11);
 819
 820             /* Update potential sum for this i atom from the interaction with this j atom. */
 821             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 822             velecsum         = _mm_add_pd(velecsum,velec);
 823
 824             fscal            = felec;
 825
 826             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 827
 828             /* Calculate temporary vectorial force */
 829             tx               = _mm_mul_pd(fscal,dx11);
 830             ty               = _mm_mul_pd(fscal,dy11);
 831             tz               = _mm_mul_pd(fscal,dz11);
 832
 833             /* Update vectorial force */
 834             fix1             = _mm_add_pd(fix1,tx);
 835             fiy1             = _mm_add_pd(fiy1,ty);
 836             fiz1             = _mm_add_pd(fiz1,tz);
 837
 838             fjx1             = _mm_add_pd(fjx1,tx);
 839             fjy1             = _mm_add_pd(fjy1,ty);
 840             fjz1             = _mm_add_pd(fjz1,tz);
 841
 842             /**************************
 843              * CALCULATE INTERACTIONS *
 844              **************************/
 845
 846             /* COULOMB ELECTROSTATICS */
 847             velec            = _mm_mul_pd(qq12,rinv12);
 848             felec            = _mm_mul_pd(velec,rinvsq12);
 849
 850             /* Update potential sum for this i atom from the interaction with this j atom. */
 851             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 852             velecsum         = _mm_add_pd(velecsum,velec);
 853
 854             fscal            = felec;
 855
 856             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 857
 858             /* Calculate temporary vectorial force */
 859             tx               = _mm_mul_pd(fscal,dx12);
 860             ty               = _mm_mul_pd(fscal,dy12);
 861             tz               = _mm_mul_pd(fscal,dz12);
 862
 863             /* Update vectorial force */
 864             fix1             = _mm_add_pd(fix1,tx);
 865             fiy1             = _mm_add_pd(fiy1,ty);
 866             fiz1             = _mm_add_pd(fiz1,tz);
 867
 868             fjx2             = _mm_add_pd(fjx2,tx);
 869             fjy2             = _mm_add_pd(fjy2,ty);
 870             fjz2             = _mm_add_pd(fjz2,tz);
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             /* COULOMB ELECTROSTATICS */
 877             velec            = _mm_mul_pd(qq20,rinv20);
 878             felec            = _mm_mul_pd(velec,rinvsq20);
 879
 880             /* Update potential sum for this i atom from the interaction with this j atom. */
 881             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 882             velecsum         = _mm_add_pd(velecsum,velec);
 883
 884             fscal            = felec;
 885
 886             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 887
 888             /* Calculate temporary vectorial force */
 889             tx               = _mm_mul_pd(fscal,dx20);
 890             ty               = _mm_mul_pd(fscal,dy20);
 891             tz               = _mm_mul_pd(fscal,dz20);
 892
 893             /* Update vectorial force */
 894             fix2             = _mm_add_pd(fix2,tx);
 895             fiy2             = _mm_add_pd(fiy2,ty);
 896             fiz2             = _mm_add_pd(fiz2,tz);
 897
 898             fjx0             = _mm_add_pd(fjx0,tx);
 899             fjy0             = _mm_add_pd(fjy0,ty);
 900             fjz0             = _mm_add_pd(fjz0,tz);
 901
 902             /**************************
 903              * CALCULATE INTERACTIONS *
 904              **************************/
 905
 906             /* COULOMB ELECTROSTATICS */
 907             velec            = _mm_mul_pd(qq21,rinv21);
 908             felec            = _mm_mul_pd(velec,rinvsq21);
 909
 910             /* Update potential sum for this i atom from the interaction with this j atom. */
 911             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 912             velecsum         = _mm_add_pd(velecsum,velec);
 913
 914             fscal            = felec;
 915
 916             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = _mm_mul_pd(fscal,dx21);
 920             ty               = _mm_mul_pd(fscal,dy21);
 921             tz               = _mm_mul_pd(fscal,dz21);
 922
 923             /* Update vectorial force */
 924             fix2             = _mm_add_pd(fix2,tx);
 925             fiy2             = _mm_add_pd(fiy2,ty);
 926             fiz2             = _mm_add_pd(fiz2,tz);
 927
 928             fjx1             = _mm_add_pd(fjx1,tx);
 929             fjy1             = _mm_add_pd(fjy1,ty);
 930             fjz1             = _mm_add_pd(fjz1,tz);
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             /* COULOMB ELECTROSTATICS */
 937             velec            = _mm_mul_pd(qq22,rinv22);
 938             felec            = _mm_mul_pd(velec,rinvsq22);
 939
 940             /* Update potential sum for this i atom from the interaction with this j atom. */
 941             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 942             velecsum         = _mm_add_pd(velecsum,velec);
 943
 944             fscal            = felec;
 945
 946             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 947
 948             /* Calculate temporary vectorial force */
 949             tx               = _mm_mul_pd(fscal,dx22);
 950             ty               = _mm_mul_pd(fscal,dy22);
 951             tz               = _mm_mul_pd(fscal,dz22);
 952
 953             /* Update vectorial force */
 954             fix2             = _mm_add_pd(fix2,tx);
 955             fiy2             = _mm_add_pd(fiy2,ty);
 956             fiz2             = _mm_add_pd(fiz2,tz);
 957
 958             fjx2             = _mm_add_pd(fjx2,tx);
 959             fjy2             = _mm_add_pd(fjy2,ty);
 960             fjz2             = _mm_add_pd(fjz2,tz);
 961
 962             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 963
 964             /* Inner loop uses 287 flops */
 965         }
 966
 967         /* End of innermost loop */
 968
 969         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 970                                               f+i_coord_offset,fshift+i_shift_offset);
 971
 972         ggid                        = gid[iidx];
 973         /* Update potential energies */
 974         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 975         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 976
 977         /* Increment number of inner iterations */
 978         inneriter                  += j_index_end - j_index_start;
 979
 980         /* Outer loop uses 20 flops */
 981     }
 982
 983     /* Increment number of outer iterations */
 984     outeriter        += nri;
 985
 986     /* Update outer/inner flops */
 987
 988     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*287);
 989 }
 990 /*
 991  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse4_1_double
 992  * Electrostatics interaction: Coulomb
 993  * VdW interaction:            CubicSplineTable
 994  * Geometry:                   Water3-Water3
 995  * Calculate force/pot:        Force
 996  */
 997 void
 998 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse4_1_double
 999                     (t_nblist                    * gmx_restrict       nlist,
1000                      rvec                        * gmx_restrict          xx,
1001                      rvec                        * gmx_restrict          ff,
1002                      struct t_forcerec           * gmx_restrict          fr,
1003                      t_mdatoms                   * gmx_restrict     mdatoms,
1004                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1005                      t_nrnb                      * gmx_restrict        nrnb)
1006 {
1007     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1008      * just 0 for non-waters.
1009      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1010      * jnr indices corresponding to data put in the four positions in the SIMD register.
1011      */
1012     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1013     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1014     int              jnrA,jnrB;
1015     int              j_coord_offsetA,j_coord_offsetB;
1016     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1017     real             rcutoff_scalar;
1018     real             *shiftvec,*fshift,*x,*f;
1019     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1020     int              vdwioffset0;
1021     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1022     int              vdwioffset1;
1023     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1024     int              vdwioffset2;
1025     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1026     int              vdwjidx0A,vdwjidx0B;
1027     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1028     int              vdwjidx1A,vdwjidx1B;
1029     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1030     int              vdwjidx2A,vdwjidx2B;
1031     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1032     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1033     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1034     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1035     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1036     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1037     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1038     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1039     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1040     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1041     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1042     real             *charge;
1043     int              nvdwtype;
1044     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1045     int              *vdwtype;
1046     real             *vdwparam;
1047     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1048     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1049     __m128i          vfitab;
1050     __m128i          ifour       = _mm_set1_epi32(4);
1051     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1052     real             *vftab;
1053     __m128d          dummy_mask,cutoff_mask;
1054     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1055     __m128d          one     = _mm_set1_pd(1.0);
1056     __m128d          two     = _mm_set1_pd(2.0);
1057     x                = xx[0];
1058     f                = ff[0];
1059
1060     nri              = nlist->nri;
1061     iinr             = nlist->iinr;
1062     jindex           = nlist->jindex;
1063     jjnr             = nlist->jjnr;
1064     shiftidx         = nlist->shift;
1065     gid              = nlist->gid;
1066     shiftvec         = fr->shift_vec[0];
1067     fshift           = fr->fshift[0];
1068     facel            = _mm_set1_pd(fr->ic->epsfac);
1069     charge           = mdatoms->chargeA;
1070     nvdwtype         = fr->ntype;
1071     vdwparam         = fr->nbfp;
1072     vdwtype          = mdatoms->typeA;
1073
1074     vftab            = kernel_data->table_vdw->data;
1075     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1076
1077     /* Setup water-specific parameters */
1078     inr              = nlist->iinr[0];
1079     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1080     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1081     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1082     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1083
1084     jq0              = _mm_set1_pd(charge[inr+0]);
1085     jq1              = _mm_set1_pd(charge[inr+1]);
1086     jq2              = _mm_set1_pd(charge[inr+2]);
1087     vdwjidx0A        = 2*vdwtype[inr+0];
1088     qq00             = _mm_mul_pd(iq0,jq0);
1089     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1090     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1091     qq01             = _mm_mul_pd(iq0,jq1);
1092     qq02             = _mm_mul_pd(iq0,jq2);
1093     qq10             = _mm_mul_pd(iq1,jq0);
1094     qq11             = _mm_mul_pd(iq1,jq1);
1095     qq12             = _mm_mul_pd(iq1,jq2);
1096     qq20             = _mm_mul_pd(iq2,jq0);
1097     qq21             = _mm_mul_pd(iq2,jq1);
1098     qq22             = _mm_mul_pd(iq2,jq2);
1099
1100     /* Avoid stupid compiler warnings */
1101     jnrA = jnrB = 0;
1102     j_coord_offsetA = 0;
1103     j_coord_offsetB = 0;
1104
1105     outeriter        = 0;
1106     inneriter        = 0;
1107
1108     /* Start outer loop over neighborlists */
1109     for(iidx=0; iidx<nri; iidx++)
1110     {
1111         /* Load shift vector for this list */
1112         i_shift_offset   = DIM*shiftidx[iidx];
1113
1114         /* Load limits for loop over neighbors */
1115         j_index_start    = jindex[iidx];
1116         j_index_end      = jindex[iidx+1];
1117
1118         /* Get outer coordinate index */
1119         inr              = iinr[iidx];
1120         i_coord_offset   = DIM*inr;
1121
1122         /* Load i particle coords and add shift vector */
1123         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1124                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1125
1126         fix0             = _mm_setzero_pd();
1127         fiy0             = _mm_setzero_pd();
1128         fiz0             = _mm_setzero_pd();
1129         fix1             = _mm_setzero_pd();
1130         fiy1             = _mm_setzero_pd();
1131         fiz1             = _mm_setzero_pd();
1132         fix2             = _mm_setzero_pd();
1133         fiy2             = _mm_setzero_pd();
1134         fiz2             = _mm_setzero_pd();
1135
1136         /* Start inner kernel loop */
1137         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1138         {
1139
1140             /* Get j neighbor index, and coordinate index */
1141             jnrA             = jjnr[jidx];
1142             jnrB             = jjnr[jidx+1];
1143             j_coord_offsetA  = DIM*jnrA;
1144             j_coord_offsetB  = DIM*jnrB;
1145
1146             /* load j atom coordinates */
1147             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1148                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1149
1150             /* Calculate displacement vector */
1151             dx00             = _mm_sub_pd(ix0,jx0);
1152             dy00             = _mm_sub_pd(iy0,jy0);
1153             dz00             = _mm_sub_pd(iz0,jz0);
1154             dx01             = _mm_sub_pd(ix0,jx1);
1155             dy01             = _mm_sub_pd(iy0,jy1);
1156             dz01             = _mm_sub_pd(iz0,jz1);
1157             dx02             = _mm_sub_pd(ix0,jx2);
1158             dy02             = _mm_sub_pd(iy0,jy2);
1159             dz02             = _mm_sub_pd(iz0,jz2);
1160             dx10             = _mm_sub_pd(ix1,jx0);
1161             dy10             = _mm_sub_pd(iy1,jy0);
1162             dz10             = _mm_sub_pd(iz1,jz0);
1163             dx11             = _mm_sub_pd(ix1,jx1);
1164             dy11             = _mm_sub_pd(iy1,jy1);
1165             dz11             = _mm_sub_pd(iz1,jz1);
1166             dx12             = _mm_sub_pd(ix1,jx2);
1167             dy12             = _mm_sub_pd(iy1,jy2);
1168             dz12             = _mm_sub_pd(iz1,jz2);
1169             dx20             = _mm_sub_pd(ix2,jx0);
1170             dy20             = _mm_sub_pd(iy2,jy0);
1171             dz20             = _mm_sub_pd(iz2,jz0);
1172             dx21             = _mm_sub_pd(ix2,jx1);
1173             dy21             = _mm_sub_pd(iy2,jy1);
1174             dz21             = _mm_sub_pd(iz2,jz1);
1175             dx22             = _mm_sub_pd(ix2,jx2);
1176             dy22             = _mm_sub_pd(iy2,jy2);
1177             dz22             = _mm_sub_pd(iz2,jz2);
1178
1179             /* Calculate squared distance and things based on it */
1180             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1181             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1182             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1183             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1184             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1185             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1186             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1187             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1188             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1189
1190             rinv00           = sse41_invsqrt_d(rsq00);
1191             rinv01           = sse41_invsqrt_d(rsq01);
1192             rinv02           = sse41_invsqrt_d(rsq02);
1193             rinv10           = sse41_invsqrt_d(rsq10);
1194             rinv11           = sse41_invsqrt_d(rsq11);
1195             rinv12           = sse41_invsqrt_d(rsq12);
1196             rinv20           = sse41_invsqrt_d(rsq20);
1197             rinv21           = sse41_invsqrt_d(rsq21);
1198             rinv22           = sse41_invsqrt_d(rsq22);
1199
1200             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1201             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1202             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1203             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1204             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1205             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1206             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1207             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1208             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1209
1210             fjx0             = _mm_setzero_pd();
1211             fjy0             = _mm_setzero_pd();
1212             fjz0             = _mm_setzero_pd();
1213             fjx1             = _mm_setzero_pd();
1214             fjy1             = _mm_setzero_pd();
1215             fjz1             = _mm_setzero_pd();
1216             fjx2             = _mm_setzero_pd();
1217             fjy2             = _mm_setzero_pd();
1218             fjz2             = _mm_setzero_pd();
1219
1220             /**************************
1221              * CALCULATE INTERACTIONS *
1222              **************************/
1223
1224             r00              = _mm_mul_pd(rsq00,rinv00);
1225
1226             /* Calculate table index by multiplying r with table scale and truncate to integer */
1227             rt               = _mm_mul_pd(r00,vftabscale);
1228             vfitab           = _mm_cvttpd_epi32(rt);
1229             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1230             vfitab           = _mm_slli_epi32(vfitab,3);
1231
1232             /* COULOMB ELECTROSTATICS */
1233             velec            = _mm_mul_pd(qq00,rinv00);
1234             felec            = _mm_mul_pd(velec,rinvsq00);
1235
1236             /* CUBIC SPLINE TABLE DISPERSION */
1237             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1238             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1239             GMX_MM_TRANSPOSE2_PD(Y,F);
1240             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1241             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1242             GMX_MM_TRANSPOSE2_PD(G,H);
1243             Heps             = _mm_mul_pd(vfeps,H);
1244             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1245             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1246             fvdw6            = _mm_mul_pd(c6_00,FF);
1247
1248             /* CUBIC SPLINE TABLE REPULSION */
1249             vfitab           = _mm_add_epi32(vfitab,ifour);
1250             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1251             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1252             GMX_MM_TRANSPOSE2_PD(Y,F);
1253             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1254             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1255             GMX_MM_TRANSPOSE2_PD(G,H);
1256             Heps             = _mm_mul_pd(vfeps,H);
1257             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1258             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1259             fvdw12           = _mm_mul_pd(c12_00,FF);
1260             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1261
1262             fscal            = _mm_add_pd(felec,fvdw);
1263
1264             /* Calculate temporary vectorial force */
1265             tx               = _mm_mul_pd(fscal,dx00);
1266             ty               = _mm_mul_pd(fscal,dy00);
1267             tz               = _mm_mul_pd(fscal,dz00);
1268
1269             /* Update vectorial force */
1270             fix0             = _mm_add_pd(fix0,tx);
1271             fiy0             = _mm_add_pd(fiy0,ty);
1272             fiz0             = _mm_add_pd(fiz0,tz);
1273
1274             fjx0             = _mm_add_pd(fjx0,tx);
1275             fjy0             = _mm_add_pd(fjy0,ty);
1276             fjz0             = _mm_add_pd(fjz0,tz);
1277
1278             /**************************
1279              * CALCULATE INTERACTIONS *
1280              **************************/
1281
1282             /* COULOMB ELECTROSTATICS */
1283             velec            = _mm_mul_pd(qq01,rinv01);
1284             felec            = _mm_mul_pd(velec,rinvsq01);
1285
1286             fscal            = felec;
1287
1288             /* Calculate temporary vectorial force */
1289             tx               = _mm_mul_pd(fscal,dx01);
1290             ty               = _mm_mul_pd(fscal,dy01);
1291             tz               = _mm_mul_pd(fscal,dz01);
1292
1293             /* Update vectorial force */
1294             fix0             = _mm_add_pd(fix0,tx);
1295             fiy0             = _mm_add_pd(fiy0,ty);
1296             fiz0             = _mm_add_pd(fiz0,tz);
1297
1298             fjx1             = _mm_add_pd(fjx1,tx);
1299             fjy1             = _mm_add_pd(fjy1,ty);
1300             fjz1             = _mm_add_pd(fjz1,tz);
1301
1302             /**************************
1303              * CALCULATE INTERACTIONS *
1304              **************************/
1305
1306             /* COULOMB ELECTROSTATICS */
1307             velec            = _mm_mul_pd(qq02,rinv02);
1308             felec            = _mm_mul_pd(velec,rinvsq02);
1309
1310             fscal            = felec;
1311
1312             /* Calculate temporary vectorial force */
1313             tx               = _mm_mul_pd(fscal,dx02);
1314             ty               = _mm_mul_pd(fscal,dy02);
1315             tz               = _mm_mul_pd(fscal,dz02);
1316
1317             /* Update vectorial force */
1318             fix0             = _mm_add_pd(fix0,tx);
1319             fiy0             = _mm_add_pd(fiy0,ty);
1320             fiz0             = _mm_add_pd(fiz0,tz);
1321
1322             fjx2             = _mm_add_pd(fjx2,tx);
1323             fjy2             = _mm_add_pd(fjy2,ty);
1324             fjz2             = _mm_add_pd(fjz2,tz);
1325
1326             /**************************
1327              * CALCULATE INTERACTIONS *
1328              **************************/
1329
1330             /* COULOMB ELECTROSTATICS */
1331             velec            = _mm_mul_pd(qq10,rinv10);
1332             felec            = _mm_mul_pd(velec,rinvsq10);
1333
1334             fscal            = felec;
1335
1336             /* Calculate temporary vectorial force */
1337             tx               = _mm_mul_pd(fscal,dx10);
1338             ty               = _mm_mul_pd(fscal,dy10);
1339             tz               = _mm_mul_pd(fscal,dz10);
1340
1341             /* Update vectorial force */
1342             fix1             = _mm_add_pd(fix1,tx);
1343             fiy1             = _mm_add_pd(fiy1,ty);
1344             fiz1             = _mm_add_pd(fiz1,tz);
1345
1346             fjx0             = _mm_add_pd(fjx0,tx);
1347             fjy0             = _mm_add_pd(fjy0,ty);
1348             fjz0             = _mm_add_pd(fjz0,tz);
1349
1350             /**************************
1351              * CALCULATE INTERACTIONS *
1352              **************************/
1353
1354             /* COULOMB ELECTROSTATICS */
1355             velec            = _mm_mul_pd(qq11,rinv11);
1356             felec            = _mm_mul_pd(velec,rinvsq11);
1357
1358             fscal            = felec;
1359
1360             /* Calculate temporary vectorial force */
1361             tx               = _mm_mul_pd(fscal,dx11);
1362             ty               = _mm_mul_pd(fscal,dy11);
1363             tz               = _mm_mul_pd(fscal,dz11);
1364
1365             /* Update vectorial force */
1366             fix1             = _mm_add_pd(fix1,tx);
1367             fiy1             = _mm_add_pd(fiy1,ty);
1368             fiz1             = _mm_add_pd(fiz1,tz);
1369
1370             fjx1             = _mm_add_pd(fjx1,tx);
1371             fjy1             = _mm_add_pd(fjy1,ty);
1372             fjz1             = _mm_add_pd(fjz1,tz);
1373
1374             /**************************
1375              * CALCULATE INTERACTIONS *
1376              **************************/
1377
1378             /* COULOMB ELECTROSTATICS */
1379             velec            = _mm_mul_pd(qq12,rinv12);
1380             felec            = _mm_mul_pd(velec,rinvsq12);
1381
1382             fscal            = felec;
1383
1384             /* Calculate temporary vectorial force */
1385             tx               = _mm_mul_pd(fscal,dx12);
1386             ty               = _mm_mul_pd(fscal,dy12);
1387             tz               = _mm_mul_pd(fscal,dz12);
1388
1389             /* Update vectorial force */
1390             fix1             = _mm_add_pd(fix1,tx);
1391             fiy1             = _mm_add_pd(fiy1,ty);
1392             fiz1             = _mm_add_pd(fiz1,tz);
1393
1394             fjx2             = _mm_add_pd(fjx2,tx);
1395             fjy2             = _mm_add_pd(fjy2,ty);
1396             fjz2             = _mm_add_pd(fjz2,tz);
1397
1398             /**************************
1399              * CALCULATE INTERACTIONS *
1400              **************************/
1401
1402             /* COULOMB ELECTROSTATICS */
1403             velec            = _mm_mul_pd(qq20,rinv20);
1404             felec            = _mm_mul_pd(velec,rinvsq20);
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             /* COULOMB ELECTROSTATICS */
1427             velec            = _mm_mul_pd(qq21,rinv21);
1428             felec            = _mm_mul_pd(velec,rinvsq21);
1429
1430             fscal            = felec;
1431
1432             /* Calculate temporary vectorial force */
1433             tx               = _mm_mul_pd(fscal,dx21);
1434             ty               = _mm_mul_pd(fscal,dy21);
1435             tz               = _mm_mul_pd(fscal,dz21);
1436
1437             /* Update vectorial force */
1438             fix2             = _mm_add_pd(fix2,tx);
1439             fiy2             = _mm_add_pd(fiy2,ty);
1440             fiz2             = _mm_add_pd(fiz2,tz);
1441
1442             fjx1             = _mm_add_pd(fjx1,tx);
1443             fjy1             = _mm_add_pd(fjy1,ty);
1444             fjz1             = _mm_add_pd(fjz1,tz);
1445
1446             /**************************
1447              * CALCULATE INTERACTIONS *
1448              **************************/
1449
1450             /* COULOMB ELECTROSTATICS */
1451             velec            = _mm_mul_pd(qq22,rinv22);
1452             felec            = _mm_mul_pd(velec,rinvsq22);
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           = sse41_invsqrt_d(rsq00);
1526             rinv01           = sse41_invsqrt_d(rsq01);
1527             rinv02           = sse41_invsqrt_d(rsq02);
1528             rinv10           = sse41_invsqrt_d(rsq10);
1529             rinv11           = sse41_invsqrt_d(rsq11);
1530             rinv12           = sse41_invsqrt_d(rsq12);
1531             rinv20           = sse41_invsqrt_d(rsq20);
1532             rinv21           = sse41_invsqrt_d(rsq21);
1533             rinv22           = sse41_invsqrt_d(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_round_pd(rt, _MM_FROUND_FLOOR));
1565             vfitab           = _mm_slli_epi32(vfitab,3);
1566
1567             /* COULOMB ELECTROSTATICS */
1568             velec            = _mm_mul_pd(qq00,rinv00);
1569             felec            = _mm_mul_pd(velec,rinvsq00);
1570
1571             /* CUBIC SPLINE TABLE DISPERSION */
1572             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1573             F                = _mm_setzero_pd();
1574             GMX_MM_TRANSPOSE2_PD(Y,F);
1575             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1576             H                = _mm_setzero_pd();
1577             GMX_MM_TRANSPOSE2_PD(G,H);
1578             Heps             = _mm_mul_pd(vfeps,H);
1579             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1580             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1581             fvdw6            = _mm_mul_pd(c6_00,FF);
1582
1583             /* CUBIC SPLINE TABLE REPULSION */
1584             vfitab           = _mm_add_epi32(vfitab,ifour);
1585             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1586             F                = _mm_setzero_pd();
1587             GMX_MM_TRANSPOSE2_PD(Y,F);
1588             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1589             H                = _mm_setzero_pd();
1590             GMX_MM_TRANSPOSE2_PD(G,H);
1591             Heps             = _mm_mul_pd(vfeps,H);
1592             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1593             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1594             fvdw12           = _mm_mul_pd(c12_00,FF);
1595             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1596
1597             fscal            = _mm_add_pd(felec,fvdw);
1598
1599             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1600
1601             /* Calculate temporary vectorial force */
1602             tx               = _mm_mul_pd(fscal,dx00);
1603             ty               = _mm_mul_pd(fscal,dy00);
1604             tz               = _mm_mul_pd(fscal,dz00);
1605
1606             /* Update vectorial force */
1607             fix0             = _mm_add_pd(fix0,tx);
1608             fiy0             = _mm_add_pd(fiy0,ty);
1609             fiz0             = _mm_add_pd(fiz0,tz);
1610
1611             fjx0             = _mm_add_pd(fjx0,tx);
1612             fjy0             = _mm_add_pd(fjy0,ty);
1613             fjz0             = _mm_add_pd(fjz0,tz);
1614
1615             /**************************
1616              * CALCULATE INTERACTIONS *
1617              **************************/
1618
1619             /* COULOMB ELECTROSTATICS */
1620             velec            = _mm_mul_pd(qq01,rinv01);
1621             felec            = _mm_mul_pd(velec,rinvsq01);
1622
1623             fscal            = felec;
1624
1625             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1626
1627             /* Calculate temporary vectorial force */
1628             tx               = _mm_mul_pd(fscal,dx01);
1629             ty               = _mm_mul_pd(fscal,dy01);
1630             tz               = _mm_mul_pd(fscal,dz01);
1631
1632             /* Update vectorial force */
1633             fix0             = _mm_add_pd(fix0,tx);
1634             fiy0             = _mm_add_pd(fiy0,ty);
1635             fiz0             = _mm_add_pd(fiz0,tz);
1636
1637             fjx1             = _mm_add_pd(fjx1,tx);
1638             fjy1             = _mm_add_pd(fjy1,ty);
1639             fjz1             = _mm_add_pd(fjz1,tz);
1640
1641             /**************************
1642              * CALCULATE INTERACTIONS *
1643              **************************/
1644
1645             /* COULOMB ELECTROSTATICS */
1646             velec            = _mm_mul_pd(qq02,rinv02);
1647             felec            = _mm_mul_pd(velec,rinvsq02);
1648
1649             fscal            = felec;
1650
1651             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1652
1653             /* Calculate temporary vectorial force */
1654             tx               = _mm_mul_pd(fscal,dx02);
1655             ty               = _mm_mul_pd(fscal,dy02);
1656             tz               = _mm_mul_pd(fscal,dz02);
1657
1658             /* Update vectorial force */
1659             fix0             = _mm_add_pd(fix0,tx);
1660             fiy0             = _mm_add_pd(fiy0,ty);
1661             fiz0             = _mm_add_pd(fiz0,tz);
1662
1663             fjx2             = _mm_add_pd(fjx2,tx);
1664             fjy2             = _mm_add_pd(fjy2,ty);
1665             fjz2             = _mm_add_pd(fjz2,tz);
1666
1667             /**************************
1668              * CALCULATE INTERACTIONS *
1669              **************************/
1670
1671             /* COULOMB ELECTROSTATICS */
1672             velec            = _mm_mul_pd(qq10,rinv10);
1673             felec            = _mm_mul_pd(velec,rinvsq10);
1674
1675             fscal            = felec;
1676
1677             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1678
1679             /* Calculate temporary vectorial force */
1680             tx               = _mm_mul_pd(fscal,dx10);
1681             ty               = _mm_mul_pd(fscal,dy10);
1682             tz               = _mm_mul_pd(fscal,dz10);
1683
1684             /* Update vectorial force */
1685             fix1             = _mm_add_pd(fix1,tx);
1686             fiy1             = _mm_add_pd(fiy1,ty);
1687             fiz1             = _mm_add_pd(fiz1,tz);
1688
1689             fjx0             = _mm_add_pd(fjx0,tx);
1690             fjy0             = _mm_add_pd(fjy0,ty);
1691             fjz0             = _mm_add_pd(fjz0,tz);
1692
1693             /**************************
1694              * CALCULATE INTERACTIONS *
1695              **************************/
1696
1697             /* COULOMB ELECTROSTATICS */
1698             velec            = _mm_mul_pd(qq11,rinv11);
1699             felec            = _mm_mul_pd(velec,rinvsq11);
1700
1701             fscal            = felec;
1702
1703             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1704
1705             /* Calculate temporary vectorial force */
1706             tx               = _mm_mul_pd(fscal,dx11);
1707             ty               = _mm_mul_pd(fscal,dy11);
1708             tz               = _mm_mul_pd(fscal,dz11);
1709
1710             /* Update vectorial force */
1711             fix1             = _mm_add_pd(fix1,tx);
1712             fiy1             = _mm_add_pd(fiy1,ty);
1713             fiz1             = _mm_add_pd(fiz1,tz);
1714
1715             fjx1             = _mm_add_pd(fjx1,tx);
1716             fjy1             = _mm_add_pd(fjy1,ty);
1717             fjz1             = _mm_add_pd(fjz1,tz);
1718
1719             /**************************
1720              * CALCULATE INTERACTIONS *
1721              **************************/
1722
1723             /* COULOMB ELECTROSTATICS */
1724             velec            = _mm_mul_pd(qq12,rinv12);
1725             felec            = _mm_mul_pd(velec,rinvsq12);
1726
1727             fscal            = felec;
1728
1729             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1730
1731             /* Calculate temporary vectorial force */
1732             tx               = _mm_mul_pd(fscal,dx12);
1733             ty               = _mm_mul_pd(fscal,dy12);
1734             tz               = _mm_mul_pd(fscal,dz12);
1735
1736             /* Update vectorial force */
1737             fix1             = _mm_add_pd(fix1,tx);
1738             fiy1             = _mm_add_pd(fiy1,ty);
1739             fiz1             = _mm_add_pd(fiz1,tz);
1740
1741             fjx2             = _mm_add_pd(fjx2,tx);
1742             fjy2             = _mm_add_pd(fjy2,ty);
1743             fjz2             = _mm_add_pd(fjz2,tz);
1744
1745             /**************************
1746              * CALCULATE INTERACTIONS *
1747              **************************/
1748
1749             /* COULOMB ELECTROSTATICS */
1750             velec            = _mm_mul_pd(qq20,rinv20);
1751             felec            = _mm_mul_pd(velec,rinvsq20);
1752
1753             fscal            = felec;
1754
1755             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1756
1757             /* Calculate temporary vectorial force */
1758             tx               = _mm_mul_pd(fscal,dx20);
1759             ty               = _mm_mul_pd(fscal,dy20);
1760             tz               = _mm_mul_pd(fscal,dz20);
1761
1762             /* Update vectorial force */
1763             fix2             = _mm_add_pd(fix2,tx);
1764             fiy2             = _mm_add_pd(fiy2,ty);
1765             fiz2             = _mm_add_pd(fiz2,tz);
1766
1767             fjx0             = _mm_add_pd(fjx0,tx);
1768             fjy0             = _mm_add_pd(fjy0,ty);
1769             fjz0             = _mm_add_pd(fjz0,tz);
1770
1771             /**************************
1772              * CALCULATE INTERACTIONS *
1773              **************************/
1774
1775             /* COULOMB ELECTROSTATICS */
1776             velec            = _mm_mul_pd(qq21,rinv21);
1777             felec            = _mm_mul_pd(velec,rinvsq21);
1778
1779             fscal            = felec;
1780
1781             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1782
1783             /* Calculate temporary vectorial force */
1784             tx               = _mm_mul_pd(fscal,dx21);
1785             ty               = _mm_mul_pd(fscal,dy21);
1786             tz               = _mm_mul_pd(fscal,dz21);
1787
1788             /* Update vectorial force */
1789             fix2             = _mm_add_pd(fix2,tx);
1790             fiy2             = _mm_add_pd(fiy2,ty);
1791             fiz2             = _mm_add_pd(fiz2,tz);
1792
1793             fjx1             = _mm_add_pd(fjx1,tx);
1794             fjy1             = _mm_add_pd(fjy1,ty);
1795             fjz1             = _mm_add_pd(fjz1,tz);
1796
1797             /**************************
1798              * CALCULATE INTERACTIONS *
1799              **************************/
1800
1801             /* COULOMB ELECTROSTATICS */
1802             velec            = _mm_mul_pd(qq22,rinv22);
1803             felec            = _mm_mul_pd(velec,rinvsq22);
1804
1805             fscal            = felec;
1806
1807             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1808
1809             /* Calculate temporary vectorial force */
1810             tx               = _mm_mul_pd(fscal,dx22);
1811             ty               = _mm_mul_pd(fscal,dy22);
1812             tz               = _mm_mul_pd(fscal,dz22);
1813
1814             /* Update vectorial force */
1815             fix2             = _mm_add_pd(fix2,tx);
1816             fiy2             = _mm_add_pd(fiy2,ty);
1817             fiz2             = _mm_add_pd(fiz2,tz);
1818
1819             fjx2             = _mm_add_pd(fjx2,tx);
1820             fjy2             = _mm_add_pd(fjy2,ty);
1821             fjz2             = _mm_add_pd(fjz2,tz);
1822
1823             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1824
1825             /* Inner loop uses 270 flops */
1826         }
1827
1828         /* End of innermost loop */
1829
1830         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1831                                               f+i_coord_offset,fshift+i_shift_offset);
1832
1833         /* Increment number of inner iterations */
1834         inneriter                  += j_index_end - j_index_start;
1835
1836         /* Outer loop uses 18 flops */
1837     }
1838
1839     /* Increment number of outer iterations */
1840     outeriter        += nri;
1841
1842     /* Update outer/inner flops */
1843
1844     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*270);
1845 }