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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  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/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sse4_1_double
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sse4_1_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B;
  91     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B;
  93     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 110     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 111     __m128i          vfitab;
 112     __m128i          ifour       = _mm_set1_epi32(4);
 113     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 114     real             *vftab;
 115     __m128d          dummy_mask,cutoff_mask;
 116     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 117     __m128d          one     = _mm_set1_pd(1.0);
 118     __m128d          two     = _mm_set1_pd(2.0);
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = _mm_set1_pd(fr->epsfac);
 131     charge           = mdatoms->chargeA;
 132     nvdwtype         = fr->ntype;
 133     vdwparam         = fr->nbfp;
 134     vdwtype          = mdatoms->typeA;
 135
 136     vftab            = kernel_data->table_vdw->data;
 137     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 138
 139     /* Setup water-specific parameters */
 140     inr              = nlist->iinr[0];
 141     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 142     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 143     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 144     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 145
 146     jq0              = _mm_set1_pd(charge[inr+0]);
 147     jq1              = _mm_set1_pd(charge[inr+1]);
 148     jq2              = _mm_set1_pd(charge[inr+2]);
 149     vdwjidx0A        = 2*vdwtype[inr+0];
 150     qq00             = _mm_mul_pd(iq0,jq0);
 151     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 152     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 153     qq01             = _mm_mul_pd(iq0,jq1);
 154     qq02             = _mm_mul_pd(iq0,jq2);
 155     qq10             = _mm_mul_pd(iq1,jq0);
 156     qq11             = _mm_mul_pd(iq1,jq1);
 157     qq12             = _mm_mul_pd(iq1,jq2);
 158     qq20             = _mm_mul_pd(iq2,jq0);
 159     qq21             = _mm_mul_pd(iq2,jq1);
 160     qq22             = _mm_mul_pd(iq2,jq2);
 161
 162     /* Avoid stupid compiler warnings */
 163     jnrA = jnrB = 0;
 164     j_coord_offsetA = 0;
 165     j_coord_offsetB = 0;
 166
 167     outeriter        = 0;
 168     inneriter        = 0;
 169
 170     /* Start outer loop over neighborlists */
 171     for(iidx=0; iidx<nri; iidx++)
 172     {
 173         /* Load shift vector for this list */
 174         i_shift_offset   = DIM*shiftidx[iidx];
 175
 176         /* Load limits for loop over neighbors */
 177         j_index_start    = jindex[iidx];
 178         j_index_end      = jindex[iidx+1];
 179
 180         /* Get outer coordinate index */
 181         inr              = iinr[iidx];
 182         i_coord_offset   = DIM*inr;
 183
 184         /* Load i particle coords and add shift vector */
 185         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 186                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 187
 188         fix0             = _mm_setzero_pd();
 189         fiy0             = _mm_setzero_pd();
 190         fiz0             = _mm_setzero_pd();
 191         fix1             = _mm_setzero_pd();
 192         fiy1             = _mm_setzero_pd();
 193         fiz1             = _mm_setzero_pd();
 194         fix2             = _mm_setzero_pd();
 195         fiy2             = _mm_setzero_pd();
 196         fiz2             = _mm_setzero_pd();
 197
 198         /* Reset potential sums */
 199         velecsum         = _mm_setzero_pd();
 200         vvdwsum          = _mm_setzero_pd();
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 204         {
 205
 206             /* Get j neighbor index, and coordinate index */
 207             jnrA             = jjnr[jidx];
 208             jnrB             = jjnr[jidx+1];
 209             j_coord_offsetA  = DIM*jnrA;
 210             j_coord_offsetB  = DIM*jnrB;
 211
 212             /* load j atom coordinates */
 213             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 214                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 215
 216             /* Calculate displacement vector */
 217             dx00             = _mm_sub_pd(ix0,jx0);
 218             dy00             = _mm_sub_pd(iy0,jy0);
 219             dz00             = _mm_sub_pd(iz0,jz0);
 220             dx01             = _mm_sub_pd(ix0,jx1);
 221             dy01             = _mm_sub_pd(iy0,jy1);
 222             dz01             = _mm_sub_pd(iz0,jz1);
 223             dx02             = _mm_sub_pd(ix0,jx2);
 224             dy02             = _mm_sub_pd(iy0,jy2);
 225             dz02             = _mm_sub_pd(iz0,jz2);
 226             dx10             = _mm_sub_pd(ix1,jx0);
 227             dy10             = _mm_sub_pd(iy1,jy0);
 228             dz10             = _mm_sub_pd(iz1,jz0);
 229             dx11             = _mm_sub_pd(ix1,jx1);
 230             dy11             = _mm_sub_pd(iy1,jy1);
 231             dz11             = _mm_sub_pd(iz1,jz1);
 232             dx12             = _mm_sub_pd(ix1,jx2);
 233             dy12             = _mm_sub_pd(iy1,jy2);
 234             dz12             = _mm_sub_pd(iz1,jz2);
 235             dx20             = _mm_sub_pd(ix2,jx0);
 236             dy20             = _mm_sub_pd(iy2,jy0);
 237             dz20             = _mm_sub_pd(iz2,jz0);
 238             dx21             = _mm_sub_pd(ix2,jx1);
 239             dy21             = _mm_sub_pd(iy2,jy1);
 240             dz21             = _mm_sub_pd(iz2,jz1);
 241             dx22             = _mm_sub_pd(ix2,jx2);
 242             dy22             = _mm_sub_pd(iy2,jy2);
 243             dz22             = _mm_sub_pd(iz2,jz2);
 244
 245             /* Calculate squared distance and things based on it */
 246             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 247             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 248             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 249             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 250             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 251             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 252             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 253             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 254             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 255
 256             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 257             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 258             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 259             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 260             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 261             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 262             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 263             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 264             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 265
 266             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 267             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 268             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 269             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 270             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 271             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 272             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 273             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 274             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 275
 276             fjx0             = _mm_setzero_pd();
 277             fjy0             = _mm_setzero_pd();
 278             fjz0             = _mm_setzero_pd();
 279             fjx1             = _mm_setzero_pd();
 280             fjy1             = _mm_setzero_pd();
 281             fjz1             = _mm_setzero_pd();
 282             fjx2             = _mm_setzero_pd();
 283             fjy2             = _mm_setzero_pd();
 284             fjz2             = _mm_setzero_pd();
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             r00              = _mm_mul_pd(rsq00,rinv00);
 291
 292             /* Calculate table index by multiplying r with table scale and truncate to integer */
 293             rt               = _mm_mul_pd(r00,vftabscale);
 294             vfitab           = _mm_cvttpd_epi32(rt);
 295             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 296             vfitab           = _mm_slli_epi32(vfitab,3);
 297
 298             /* COULOMB ELECTROSTATICS */
 299             velec            = _mm_mul_pd(qq00,rinv00);
 300             felec            = _mm_mul_pd(velec,rinvsq00);
 301
 302             /* CUBIC SPLINE TABLE DISPERSION */
 303             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 304             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 305             GMX_MM_TRANSPOSE2_PD(Y,F);
 306             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 307             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 308             GMX_MM_TRANSPOSE2_PD(G,H);
 309             Heps             = _mm_mul_pd(vfeps,H);
 310             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 311             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 312             vvdw6            = _mm_mul_pd(c6_00,VV);
 313             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 314             fvdw6            = _mm_mul_pd(c6_00,FF);
 315
 316             /* CUBIC SPLINE TABLE REPULSION */
 317             vfitab           = _mm_add_epi32(vfitab,ifour);
 318             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 319             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 320             GMX_MM_TRANSPOSE2_PD(Y,F);
 321             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 322             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 323             GMX_MM_TRANSPOSE2_PD(G,H);
 324             Heps             = _mm_mul_pd(vfeps,H);
 325             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 326             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 327             vvdw12           = _mm_mul_pd(c12_00,VV);
 328             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 329             fvdw12           = _mm_mul_pd(c12_00,FF);
 330             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 331             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velecsum         = _mm_add_pd(velecsum,velec);
 335             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 336
 337             fscal            = _mm_add_pd(felec,fvdw);
 338
 339             /* Calculate temporary vectorial force */
 340             tx               = _mm_mul_pd(fscal,dx00);
 341             ty               = _mm_mul_pd(fscal,dy00);
 342             tz               = _mm_mul_pd(fscal,dz00);
 343
 344             /* Update vectorial force */
 345             fix0             = _mm_add_pd(fix0,tx);
 346             fiy0             = _mm_add_pd(fiy0,ty);
 347             fiz0             = _mm_add_pd(fiz0,tz);
 348
 349             fjx0             = _mm_add_pd(fjx0,tx);
 350             fjy0             = _mm_add_pd(fjy0,ty);
 351             fjz0             = _mm_add_pd(fjz0,tz);
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             /* COULOMB ELECTROSTATICS */
 358             velec            = _mm_mul_pd(qq01,rinv01);
 359             felec            = _mm_mul_pd(velec,rinvsq01);
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             velecsum         = _mm_add_pd(velecsum,velec);
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = _mm_mul_pd(fscal,dx01);
 368             ty               = _mm_mul_pd(fscal,dy01);
 369             tz               = _mm_mul_pd(fscal,dz01);
 370
 371             /* Update vectorial force */
 372             fix0             = _mm_add_pd(fix0,tx);
 373             fiy0             = _mm_add_pd(fiy0,ty);
 374             fiz0             = _mm_add_pd(fiz0,tz);
 375
 376             fjx1             = _mm_add_pd(fjx1,tx);
 377             fjy1             = _mm_add_pd(fjy1,ty);
 378             fjz1             = _mm_add_pd(fjz1,tz);
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             /* COULOMB ELECTROSTATICS */
 385             velec            = _mm_mul_pd(qq02,rinv02);
 386             felec            = _mm_mul_pd(velec,rinvsq02);
 387
 388             /* Update potential sum for this i atom from the interaction with this j atom. */
 389             velecsum         = _mm_add_pd(velecsum,velec);
 390
 391             fscal            = felec;
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = _mm_mul_pd(fscal,dx02);
 395             ty               = _mm_mul_pd(fscal,dy02);
 396             tz               = _mm_mul_pd(fscal,dz02);
 397
 398             /* Update vectorial force */
 399             fix0             = _mm_add_pd(fix0,tx);
 400             fiy0             = _mm_add_pd(fiy0,ty);
 401             fiz0             = _mm_add_pd(fiz0,tz);
 402
 403             fjx2             = _mm_add_pd(fjx2,tx);
 404             fjy2             = _mm_add_pd(fjy2,ty);
 405             fjz2             = _mm_add_pd(fjz2,tz);
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             /* COULOMB ELECTROSTATICS */
 412             velec            = _mm_mul_pd(qq10,rinv10);
 413             felec            = _mm_mul_pd(velec,rinvsq10);
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velecsum         = _mm_add_pd(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = _mm_mul_pd(fscal,dx10);
 422             ty               = _mm_mul_pd(fscal,dy10);
 423             tz               = _mm_mul_pd(fscal,dz10);
 424
 425             /* Update vectorial force */
 426             fix1             = _mm_add_pd(fix1,tx);
 427             fiy1             = _mm_add_pd(fiy1,ty);
 428             fiz1             = _mm_add_pd(fiz1,tz);
 429
 430             fjx0             = _mm_add_pd(fjx0,tx);
 431             fjy0             = _mm_add_pd(fjy0,ty);
 432             fjz0             = _mm_add_pd(fjz0,tz);
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             /* COULOMB ELECTROSTATICS */
 439             velec            = _mm_mul_pd(qq11,rinv11);
 440             felec            = _mm_mul_pd(velec,rinvsq11);
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velecsum         = _mm_add_pd(velecsum,velec);
 444
 445             fscal            = felec;
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = _mm_mul_pd(fscal,dx11);
 449             ty               = _mm_mul_pd(fscal,dy11);
 450             tz               = _mm_mul_pd(fscal,dz11);
 451
 452             /* Update vectorial force */
 453             fix1             = _mm_add_pd(fix1,tx);
 454             fiy1             = _mm_add_pd(fiy1,ty);
 455             fiz1             = _mm_add_pd(fiz1,tz);
 456
 457             fjx1             = _mm_add_pd(fjx1,tx);
 458             fjy1             = _mm_add_pd(fjy1,ty);
 459             fjz1             = _mm_add_pd(fjz1,tz);
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             /* COULOMB ELECTROSTATICS */
 466             velec            = _mm_mul_pd(qq12,rinv12);
 467             felec            = _mm_mul_pd(velec,rinvsq12);
 468
 469             /* Update potential sum for this i atom from the interaction with this j atom. */
 470             velecsum         = _mm_add_pd(velecsum,velec);
 471
 472             fscal            = felec;
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = _mm_mul_pd(fscal,dx12);
 476             ty               = _mm_mul_pd(fscal,dy12);
 477             tz               = _mm_mul_pd(fscal,dz12);
 478
 479             /* Update vectorial force */
 480             fix1             = _mm_add_pd(fix1,tx);
 481             fiy1             = _mm_add_pd(fiy1,ty);
 482             fiz1             = _mm_add_pd(fiz1,tz);
 483
 484             fjx2             = _mm_add_pd(fjx2,tx);
 485             fjy2             = _mm_add_pd(fjy2,ty);
 486             fjz2             = _mm_add_pd(fjz2,tz);
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             /* COULOMB ELECTROSTATICS */
 493             velec            = _mm_mul_pd(qq20,rinv20);
 494             felec            = _mm_mul_pd(velec,rinvsq20);
 495
 496             /* Update potential sum for this i atom from the interaction with this j atom. */
 497             velecsum         = _mm_add_pd(velecsum,velec);
 498
 499             fscal            = felec;
 500
 501             /* Calculate temporary vectorial force */
 502             tx               = _mm_mul_pd(fscal,dx20);
 503             ty               = _mm_mul_pd(fscal,dy20);
 504             tz               = _mm_mul_pd(fscal,dz20);
 505
 506             /* Update vectorial force */
 507             fix2             = _mm_add_pd(fix2,tx);
 508             fiy2             = _mm_add_pd(fiy2,ty);
 509             fiz2             = _mm_add_pd(fiz2,tz);
 510
 511             fjx0             = _mm_add_pd(fjx0,tx);
 512             fjy0             = _mm_add_pd(fjy0,ty);
 513             fjz0             = _mm_add_pd(fjz0,tz);
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             /* COULOMB ELECTROSTATICS */
 520             velec            = _mm_mul_pd(qq21,rinv21);
 521             felec            = _mm_mul_pd(velec,rinvsq21);
 522
 523             /* Update potential sum for this i atom from the interaction with this j atom. */
 524             velecsum         = _mm_add_pd(velecsum,velec);
 525
 526             fscal            = felec;
 527
 528             /* Calculate temporary vectorial force */
 529             tx               = _mm_mul_pd(fscal,dx21);
 530             ty               = _mm_mul_pd(fscal,dy21);
 531             tz               = _mm_mul_pd(fscal,dz21);
 532
 533             /* Update vectorial force */
 534             fix2             = _mm_add_pd(fix2,tx);
 535             fiy2             = _mm_add_pd(fiy2,ty);
 536             fiz2             = _mm_add_pd(fiz2,tz);
 537
 538             fjx1             = _mm_add_pd(fjx1,tx);
 539             fjy1             = _mm_add_pd(fjy1,ty);
 540             fjz1             = _mm_add_pd(fjz1,tz);
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             /* COULOMB ELECTROSTATICS */
 547             velec            = _mm_mul_pd(qq22,rinv22);
 548             felec            = _mm_mul_pd(velec,rinvsq22);
 549
 550             /* Update potential sum for this i atom from the interaction with this j atom. */
 551             velecsum         = _mm_add_pd(velecsum,velec);
 552
 553             fscal            = felec;
 554
 555             /* Calculate temporary vectorial force */
 556             tx               = _mm_mul_pd(fscal,dx22);
 557             ty               = _mm_mul_pd(fscal,dy22);
 558             tz               = _mm_mul_pd(fscal,dz22);
 559
 560             /* Update vectorial force */
 561             fix2             = _mm_add_pd(fix2,tx);
 562             fiy2             = _mm_add_pd(fiy2,ty);
 563             fiz2             = _mm_add_pd(fiz2,tz);
 564
 565             fjx2             = _mm_add_pd(fjx2,tx);
 566             fjy2             = _mm_add_pd(fjy2,ty);
 567             fjz2             = _mm_add_pd(fjz2,tz);
 568
 569             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 570
 571             /* Inner loop uses 287 flops */
 572         }
 573
 574         if(jidx<j_index_end)
 575         {
 576
 577             jnrA             = jjnr[jidx];
 578             j_coord_offsetA  = DIM*jnrA;
 579
 580             /* load j atom coordinates */
 581             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 582                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 583
 584             /* Calculate displacement vector */
 585             dx00             = _mm_sub_pd(ix0,jx0);
 586             dy00             = _mm_sub_pd(iy0,jy0);
 587             dz00             = _mm_sub_pd(iz0,jz0);
 588             dx01             = _mm_sub_pd(ix0,jx1);
 589             dy01             = _mm_sub_pd(iy0,jy1);
 590             dz01             = _mm_sub_pd(iz0,jz1);
 591             dx02             = _mm_sub_pd(ix0,jx2);
 592             dy02             = _mm_sub_pd(iy0,jy2);
 593             dz02             = _mm_sub_pd(iz0,jz2);
 594             dx10             = _mm_sub_pd(ix1,jx0);
 595             dy10             = _mm_sub_pd(iy1,jy0);
 596             dz10             = _mm_sub_pd(iz1,jz0);
 597             dx11             = _mm_sub_pd(ix1,jx1);
 598             dy11             = _mm_sub_pd(iy1,jy1);
 599             dz11             = _mm_sub_pd(iz1,jz1);
 600             dx12             = _mm_sub_pd(ix1,jx2);
 601             dy12             = _mm_sub_pd(iy1,jy2);
 602             dz12             = _mm_sub_pd(iz1,jz2);
 603             dx20             = _mm_sub_pd(ix2,jx0);
 604             dy20             = _mm_sub_pd(iy2,jy0);
 605             dz20             = _mm_sub_pd(iz2,jz0);
 606             dx21             = _mm_sub_pd(ix2,jx1);
 607             dy21             = _mm_sub_pd(iy2,jy1);
 608             dz21             = _mm_sub_pd(iz2,jz1);
 609             dx22             = _mm_sub_pd(ix2,jx2);
 610             dy22             = _mm_sub_pd(iy2,jy2);
 611             dz22             = _mm_sub_pd(iz2,jz2);
 612
 613             /* Calculate squared distance and things based on it */
 614             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 615             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 616             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 617             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 618             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 619             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 620             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 621             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 622             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 623
 624             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 625             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 626             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 627             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 628             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 629             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 630             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 631             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 632             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 633
 634             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 635             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 636             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 637             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 638             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 639             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 640             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 641             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 642             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 643
 644             fjx0             = _mm_setzero_pd();
 645             fjy0             = _mm_setzero_pd();
 646             fjz0             = _mm_setzero_pd();
 647             fjx1             = _mm_setzero_pd();
 648             fjy1             = _mm_setzero_pd();
 649             fjz1             = _mm_setzero_pd();
 650             fjx2             = _mm_setzero_pd();
 651             fjy2             = _mm_setzero_pd();
 652             fjz2             = _mm_setzero_pd();
 653
 654             /**************************
 655              * CALCULATE INTERACTIONS *
 656              **************************/
 657
 658             r00              = _mm_mul_pd(rsq00,rinv00);
 659
 660             /* Calculate table index by multiplying r with table scale and truncate to integer */
 661             rt               = _mm_mul_pd(r00,vftabscale);
 662             vfitab           = _mm_cvttpd_epi32(rt);
 663             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 664             vfitab           = _mm_slli_epi32(vfitab,3);
 665
 666             /* COULOMB ELECTROSTATICS */
 667             velec            = _mm_mul_pd(qq00,rinv00);
 668             felec            = _mm_mul_pd(velec,rinvsq00);
 669
 670             /* CUBIC SPLINE TABLE DISPERSION */
 671             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 672             F                = _mm_setzero_pd();
 673             GMX_MM_TRANSPOSE2_PD(Y,F);
 674             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 675             H                = _mm_setzero_pd();
 676             GMX_MM_TRANSPOSE2_PD(G,H);
 677             Heps             = _mm_mul_pd(vfeps,H);
 678             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 679             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 680             vvdw6            = _mm_mul_pd(c6_00,VV);
 681             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 682             fvdw6            = _mm_mul_pd(c6_00,FF);
 683
 684             /* CUBIC SPLINE TABLE REPULSION */
 685             vfitab           = _mm_add_epi32(vfitab,ifour);
 686             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 687             F                = _mm_setzero_pd();
 688             GMX_MM_TRANSPOSE2_PD(Y,F);
 689             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 690             H                = _mm_setzero_pd();
 691             GMX_MM_TRANSPOSE2_PD(G,H);
 692             Heps             = _mm_mul_pd(vfeps,H);
 693             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 694             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 695             vvdw12           = _mm_mul_pd(c12_00,VV);
 696             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 697             fvdw12           = _mm_mul_pd(c12_00,FF);
 698             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 699             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 700
 701             /* Update potential sum for this i atom from the interaction with this j atom. */
 702             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 703             velecsum         = _mm_add_pd(velecsum,velec);
 704             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 705             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 706
 707             fscal            = _mm_add_pd(felec,fvdw);
 708
 709             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 710
 711             /* Calculate temporary vectorial force */
 712             tx               = _mm_mul_pd(fscal,dx00);
 713             ty               = _mm_mul_pd(fscal,dy00);
 714             tz               = _mm_mul_pd(fscal,dz00);
 715
 716             /* Update vectorial force */
 717             fix0             = _mm_add_pd(fix0,tx);
 718             fiy0             = _mm_add_pd(fiy0,ty);
 719             fiz0             = _mm_add_pd(fiz0,tz);
 720
 721             fjx0             = _mm_add_pd(fjx0,tx);
 722             fjy0             = _mm_add_pd(fjy0,ty);
 723             fjz0             = _mm_add_pd(fjz0,tz);
 724
 725             /**************************
 726              * CALCULATE INTERACTIONS *
 727              **************************/
 728
 729             /* COULOMB ELECTROSTATICS */
 730             velec            = _mm_mul_pd(qq01,rinv01);
 731             felec            = _mm_mul_pd(velec,rinvsq01);
 732
 733             /* Update potential sum for this i atom from the interaction with this j atom. */
 734             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 735             velecsum         = _mm_add_pd(velecsum,velec);
 736
 737             fscal            = felec;
 738
 739             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 740
 741             /* Calculate temporary vectorial force */
 742             tx               = _mm_mul_pd(fscal,dx01);
 743             ty               = _mm_mul_pd(fscal,dy01);
 744             tz               = _mm_mul_pd(fscal,dz01);
 745
 746             /* Update vectorial force */
 747             fix0             = _mm_add_pd(fix0,tx);
 748             fiy0             = _mm_add_pd(fiy0,ty);
 749             fiz0             = _mm_add_pd(fiz0,tz);
 750
 751             fjx1             = _mm_add_pd(fjx1,tx);
 752             fjy1             = _mm_add_pd(fjy1,ty);
 753             fjz1             = _mm_add_pd(fjz1,tz);
 754
 755             /**************************
 756              * CALCULATE INTERACTIONS *
 757              **************************/
 758
 759             /* COULOMB ELECTROSTATICS */
 760             velec            = _mm_mul_pd(qq02,rinv02);
 761             felec            = _mm_mul_pd(velec,rinvsq02);
 762
 763             /* Update potential sum for this i atom from the interaction with this j atom. */
 764             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 765             velecsum         = _mm_add_pd(velecsum,velec);
 766
 767             fscal            = felec;
 768
 769             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 770
 771             /* Calculate temporary vectorial force */
 772             tx               = _mm_mul_pd(fscal,dx02);
 773             ty               = _mm_mul_pd(fscal,dy02);
 774             tz               = _mm_mul_pd(fscal,dz02);
 775
 776             /* Update vectorial force */
 777             fix0             = _mm_add_pd(fix0,tx);
 778             fiy0             = _mm_add_pd(fiy0,ty);
 779             fiz0             = _mm_add_pd(fiz0,tz);
 780
 781             fjx2             = _mm_add_pd(fjx2,tx);
 782             fjy2             = _mm_add_pd(fjy2,ty);
 783             fjz2             = _mm_add_pd(fjz2,tz);
 784
 785             /**************************
 786              * CALCULATE INTERACTIONS *
 787              **************************/
 788
 789             /* COULOMB ELECTROSTATICS */
 790             velec            = _mm_mul_pd(qq10,rinv10);
 791             felec            = _mm_mul_pd(velec,rinvsq10);
 792
 793             /* Update potential sum for this i atom from the interaction with this j atom. */
 794             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 795             velecsum         = _mm_add_pd(velecsum,velec);
 796
 797             fscal            = felec;
 798
 799             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 800
 801             /* Calculate temporary vectorial force */
 802             tx               = _mm_mul_pd(fscal,dx10);
 803             ty               = _mm_mul_pd(fscal,dy10);
 804             tz               = _mm_mul_pd(fscal,dz10);
 805
 806             /* Update vectorial force */
 807             fix1             = _mm_add_pd(fix1,tx);
 808             fiy1             = _mm_add_pd(fiy1,ty);
 809             fiz1             = _mm_add_pd(fiz1,tz);
 810
 811             fjx0             = _mm_add_pd(fjx0,tx);
 812             fjy0             = _mm_add_pd(fjy0,ty);
 813             fjz0             = _mm_add_pd(fjz0,tz);
 814
 815             /**************************
 816              * CALCULATE INTERACTIONS *
 817              **************************/
 818
 819             /* COULOMB ELECTROSTATICS */
 820             velec            = _mm_mul_pd(qq11,rinv11);
 821             felec            = _mm_mul_pd(velec,rinvsq11);
 822
 823             /* Update potential sum for this i atom from the interaction with this j atom. */
 824             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 825             velecsum         = _mm_add_pd(velecsum,velec);
 826
 827             fscal            = felec;
 828
 829             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 830
 831             /* Calculate temporary vectorial force */
 832             tx               = _mm_mul_pd(fscal,dx11);
 833             ty               = _mm_mul_pd(fscal,dy11);
 834             tz               = _mm_mul_pd(fscal,dz11);
 835
 836             /* Update vectorial force */
 837             fix1             = _mm_add_pd(fix1,tx);
 838             fiy1             = _mm_add_pd(fiy1,ty);
 839             fiz1             = _mm_add_pd(fiz1,tz);
 840
 841             fjx1             = _mm_add_pd(fjx1,tx);
 842             fjy1             = _mm_add_pd(fjy1,ty);
 843             fjz1             = _mm_add_pd(fjz1,tz);
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             /* COULOMB ELECTROSTATICS */
 850             velec            = _mm_mul_pd(qq12,rinv12);
 851             felec            = _mm_mul_pd(velec,rinvsq12);
 852
 853             /* Update potential sum for this i atom from the interaction with this j atom. */
 854             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 855             velecsum         = _mm_add_pd(velecsum,velec);
 856
 857             fscal            = felec;
 858
 859             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 860
 861             /* Calculate temporary vectorial force */
 862             tx               = _mm_mul_pd(fscal,dx12);
 863             ty               = _mm_mul_pd(fscal,dy12);
 864             tz               = _mm_mul_pd(fscal,dz12);
 865
 866             /* Update vectorial force */
 867             fix1             = _mm_add_pd(fix1,tx);
 868             fiy1             = _mm_add_pd(fiy1,ty);
 869             fiz1             = _mm_add_pd(fiz1,tz);
 870
 871             fjx2             = _mm_add_pd(fjx2,tx);
 872             fjy2             = _mm_add_pd(fjy2,ty);
 873             fjz2             = _mm_add_pd(fjz2,tz);
 874
 875             /**************************
 876              * CALCULATE INTERACTIONS *
 877              **************************/
 878
 879             /* COULOMB ELECTROSTATICS */
 880             velec            = _mm_mul_pd(qq20,rinv20);
 881             felec            = _mm_mul_pd(velec,rinvsq20);
 882
 883             /* Update potential sum for this i atom from the interaction with this j atom. */
 884             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 885             velecsum         = _mm_add_pd(velecsum,velec);
 886
 887             fscal            = felec;
 888
 889             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 890
 891             /* Calculate temporary vectorial force */
 892             tx               = _mm_mul_pd(fscal,dx20);
 893             ty               = _mm_mul_pd(fscal,dy20);
 894             tz               = _mm_mul_pd(fscal,dz20);
 895
 896             /* Update vectorial force */
 897             fix2             = _mm_add_pd(fix2,tx);
 898             fiy2             = _mm_add_pd(fiy2,ty);
 899             fiz2             = _mm_add_pd(fiz2,tz);
 900
 901             fjx0             = _mm_add_pd(fjx0,tx);
 902             fjy0             = _mm_add_pd(fjy0,ty);
 903             fjz0             = _mm_add_pd(fjz0,tz);
 904
 905             /**************************
 906              * CALCULATE INTERACTIONS *
 907              **************************/
 908
 909             /* COULOMB ELECTROSTATICS */
 910             velec            = _mm_mul_pd(qq21,rinv21);
 911             felec            = _mm_mul_pd(velec,rinvsq21);
 912
 913             /* Update potential sum for this i atom from the interaction with this j atom. */
 914             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 915             velecsum         = _mm_add_pd(velecsum,velec);
 916
 917             fscal            = felec;
 918
 919             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 920
 921             /* Calculate temporary vectorial force */
 922             tx               = _mm_mul_pd(fscal,dx21);
 923             ty               = _mm_mul_pd(fscal,dy21);
 924             tz               = _mm_mul_pd(fscal,dz21);
 925
 926             /* Update vectorial force */
 927             fix2             = _mm_add_pd(fix2,tx);
 928             fiy2             = _mm_add_pd(fiy2,ty);
 929             fiz2             = _mm_add_pd(fiz2,tz);
 930
 931             fjx1             = _mm_add_pd(fjx1,tx);
 932             fjy1             = _mm_add_pd(fjy1,ty);
 933             fjz1             = _mm_add_pd(fjz1,tz);
 934
 935             /**************************
 936              * CALCULATE INTERACTIONS *
 937              **************************/
 938
 939             /* COULOMB ELECTROSTATICS */
 940             velec            = _mm_mul_pd(qq22,rinv22);
 941             felec            = _mm_mul_pd(velec,rinvsq22);
 942
 943             /* Update potential sum for this i atom from the interaction with this j atom. */
 944             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 945             velecsum         = _mm_add_pd(velecsum,velec);
 946
 947             fscal            = felec;
 948
 949             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 950
 951             /* Calculate temporary vectorial force */
 952             tx               = _mm_mul_pd(fscal,dx22);
 953             ty               = _mm_mul_pd(fscal,dy22);
 954             tz               = _mm_mul_pd(fscal,dz22);
 955
 956             /* Update vectorial force */
 957             fix2             = _mm_add_pd(fix2,tx);
 958             fiy2             = _mm_add_pd(fiy2,ty);
 959             fiz2             = _mm_add_pd(fiz2,tz);
 960
 961             fjx2             = _mm_add_pd(fjx2,tx);
 962             fjy2             = _mm_add_pd(fjy2,ty);
 963             fjz2             = _mm_add_pd(fjz2,tz);
 964
 965             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 966
 967             /* Inner loop uses 287 flops */
 968         }
 969
 970         /* End of innermost loop */
 971
 972         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 973                                               f+i_coord_offset,fshift+i_shift_offset);
 974
 975         ggid                        = gid[iidx];
 976         /* Update potential energies */
 977         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 978         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 979
 980         /* Increment number of inner iterations */
 981         inneriter                  += j_index_end - j_index_start;
 982
 983         /* Outer loop uses 20 flops */
 984     }
 985
 986     /* Increment number of outer iterations */
 987     outeriter        += nri;
 988
 989     /* Update outer/inner flops */
 990
 991     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*287);
 992 }
 993 /*
 994  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse4_1_double
 995  * Electrostatics interaction: Coulomb
 996  * VdW interaction:            CubicSplineTable
 997  * Geometry:                   Water3-Water3
 998  * Calculate force/pot:        Force
 999  */
1000 void
1001 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sse4_1_double
1002                     (t_nblist                    * gmx_restrict       nlist,
1003                      rvec                        * gmx_restrict          xx,
1004                      rvec                        * gmx_restrict          ff,
1005                      t_forcerec                  * gmx_restrict          fr,
1006                      t_mdatoms                   * gmx_restrict     mdatoms,
1007                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1008                      t_nrnb                      * gmx_restrict        nrnb)
1009 {
1010     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1011      * just 0 for non-waters.
1012      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1013      * jnr indices corresponding to data put in the four positions in the SIMD register.
1014      */
1015     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1016     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1017     int              jnrA,jnrB;
1018     int              j_coord_offsetA,j_coord_offsetB;
1019     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1020     real             rcutoff_scalar;
1021     real             *shiftvec,*fshift,*x,*f;
1022     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1023     int              vdwioffset0;
1024     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1025     int              vdwioffset1;
1026     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1027     int              vdwioffset2;
1028     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1029     int              vdwjidx0A,vdwjidx0B;
1030     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1031     int              vdwjidx1A,vdwjidx1B;
1032     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1033     int              vdwjidx2A,vdwjidx2B;
1034     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1035     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1036     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1037     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1038     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1039     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1040     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1041     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1042     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1043     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1044     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1045     real             *charge;
1046     int              nvdwtype;
1047     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1048     int              *vdwtype;
1049     real             *vdwparam;
1050     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1051     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1052     __m128i          vfitab;
1053     __m128i          ifour       = _mm_set1_epi32(4);
1054     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1055     real             *vftab;
1056     __m128d          dummy_mask,cutoff_mask;
1057     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1058     __m128d          one     = _mm_set1_pd(1.0);
1059     __m128d          two     = _mm_set1_pd(2.0);
1060     x                = xx[0];
1061     f                = ff[0];
1062
1063     nri              = nlist->nri;
1064     iinr             = nlist->iinr;
1065     jindex           = nlist->jindex;
1066     jjnr             = nlist->jjnr;
1067     shiftidx         = nlist->shift;
1068     gid              = nlist->gid;
1069     shiftvec         = fr->shift_vec[0];
1070     fshift           = fr->fshift[0];
1071     facel            = _mm_set1_pd(fr->epsfac);
1072     charge           = mdatoms->chargeA;
1073     nvdwtype         = fr->ntype;
1074     vdwparam         = fr->nbfp;
1075     vdwtype          = mdatoms->typeA;
1076
1077     vftab            = kernel_data->table_vdw->data;
1078     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1079
1080     /* Setup water-specific parameters */
1081     inr              = nlist->iinr[0];
1082     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1083     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1084     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1085     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1086
1087     jq0              = _mm_set1_pd(charge[inr+0]);
1088     jq1              = _mm_set1_pd(charge[inr+1]);
1089     jq2              = _mm_set1_pd(charge[inr+2]);
1090     vdwjidx0A        = 2*vdwtype[inr+0];
1091     qq00             = _mm_mul_pd(iq0,jq0);
1092     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1093     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1094     qq01             = _mm_mul_pd(iq0,jq1);
1095     qq02             = _mm_mul_pd(iq0,jq2);
1096     qq10             = _mm_mul_pd(iq1,jq0);
1097     qq11             = _mm_mul_pd(iq1,jq1);
1098     qq12             = _mm_mul_pd(iq1,jq2);
1099     qq20             = _mm_mul_pd(iq2,jq0);
1100     qq21             = _mm_mul_pd(iq2,jq1);
1101     qq22             = _mm_mul_pd(iq2,jq2);
1102
1103     /* Avoid stupid compiler warnings */
1104     jnrA = jnrB = 0;
1105     j_coord_offsetA = 0;
1106     j_coord_offsetB = 0;
1107
1108     outeriter        = 0;
1109     inneriter        = 0;
1110
1111     /* Start outer loop over neighborlists */
1112     for(iidx=0; iidx<nri; iidx++)
1113     {
1114         /* Load shift vector for this list */
1115         i_shift_offset   = DIM*shiftidx[iidx];
1116
1117         /* Load limits for loop over neighbors */
1118         j_index_start    = jindex[iidx];
1119         j_index_end      = jindex[iidx+1];
1120
1121         /* Get outer coordinate index */
1122         inr              = iinr[iidx];
1123         i_coord_offset   = DIM*inr;
1124
1125         /* Load i particle coords and add shift vector */
1126         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1127                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1128
1129         fix0             = _mm_setzero_pd();
1130         fiy0             = _mm_setzero_pd();
1131         fiz0             = _mm_setzero_pd();
1132         fix1             = _mm_setzero_pd();
1133         fiy1             = _mm_setzero_pd();
1134         fiz1             = _mm_setzero_pd();
1135         fix2             = _mm_setzero_pd();
1136         fiy2             = _mm_setzero_pd();
1137         fiz2             = _mm_setzero_pd();
1138
1139         /* Start inner kernel loop */
1140         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1141         {
1142
1143             /* Get j neighbor index, and coordinate index */
1144             jnrA             = jjnr[jidx];
1145             jnrB             = jjnr[jidx+1];
1146             j_coord_offsetA  = DIM*jnrA;
1147             j_coord_offsetB  = DIM*jnrB;
1148
1149             /* load j atom coordinates */
1150             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1151                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1152
1153             /* Calculate displacement vector */
1154             dx00             = _mm_sub_pd(ix0,jx0);
1155             dy00             = _mm_sub_pd(iy0,jy0);
1156             dz00             = _mm_sub_pd(iz0,jz0);
1157             dx01             = _mm_sub_pd(ix0,jx1);
1158             dy01             = _mm_sub_pd(iy0,jy1);
1159             dz01             = _mm_sub_pd(iz0,jz1);
1160             dx02             = _mm_sub_pd(ix0,jx2);
1161             dy02             = _mm_sub_pd(iy0,jy2);
1162             dz02             = _mm_sub_pd(iz0,jz2);
1163             dx10             = _mm_sub_pd(ix1,jx0);
1164             dy10             = _mm_sub_pd(iy1,jy0);
1165             dz10             = _mm_sub_pd(iz1,jz0);
1166             dx11             = _mm_sub_pd(ix1,jx1);
1167             dy11             = _mm_sub_pd(iy1,jy1);
1168             dz11             = _mm_sub_pd(iz1,jz1);
1169             dx12             = _mm_sub_pd(ix1,jx2);
1170             dy12             = _mm_sub_pd(iy1,jy2);
1171             dz12             = _mm_sub_pd(iz1,jz2);
1172             dx20             = _mm_sub_pd(ix2,jx0);
1173             dy20             = _mm_sub_pd(iy2,jy0);
1174             dz20             = _mm_sub_pd(iz2,jz0);
1175             dx21             = _mm_sub_pd(ix2,jx1);
1176             dy21             = _mm_sub_pd(iy2,jy1);
1177             dz21             = _mm_sub_pd(iz2,jz1);
1178             dx22             = _mm_sub_pd(ix2,jx2);
1179             dy22             = _mm_sub_pd(iy2,jy2);
1180             dz22             = _mm_sub_pd(iz2,jz2);
1181
1182             /* Calculate squared distance and things based on it */
1183             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1184             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1185             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1186             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1187             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1188             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1189             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1190             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1191             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1192
1193             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1194             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1195             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1196             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1197             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1198             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1199             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1200             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1201             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1202
1203             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1204             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1205             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1206             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1207             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1208             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1209             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1210             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1211             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1212
1213             fjx0             = _mm_setzero_pd();
1214             fjy0             = _mm_setzero_pd();
1215             fjz0             = _mm_setzero_pd();
1216             fjx1             = _mm_setzero_pd();
1217             fjy1             = _mm_setzero_pd();
1218             fjz1             = _mm_setzero_pd();
1219             fjx2             = _mm_setzero_pd();
1220             fjy2             = _mm_setzero_pd();
1221             fjz2             = _mm_setzero_pd();
1222
1223             /**************************
1224              * CALCULATE INTERACTIONS *
1225              **************************/
1226
1227             r00              = _mm_mul_pd(rsq00,rinv00);
1228
1229             /* Calculate table index by multiplying r with table scale and truncate to integer */
1230             rt               = _mm_mul_pd(r00,vftabscale);
1231             vfitab           = _mm_cvttpd_epi32(rt);
1232             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1233             vfitab           = _mm_slli_epi32(vfitab,3);
1234
1235             /* COULOMB ELECTROSTATICS */
1236             velec            = _mm_mul_pd(qq00,rinv00);
1237             felec            = _mm_mul_pd(velec,rinvsq00);
1238
1239             /* CUBIC SPLINE TABLE DISPERSION */
1240             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1241             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1242             GMX_MM_TRANSPOSE2_PD(Y,F);
1243             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1244             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1245             GMX_MM_TRANSPOSE2_PD(G,H);
1246             Heps             = _mm_mul_pd(vfeps,H);
1247             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1248             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1249             fvdw6            = _mm_mul_pd(c6_00,FF);
1250
1251             /* CUBIC SPLINE TABLE REPULSION */
1252             vfitab           = _mm_add_epi32(vfitab,ifour);
1253             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1254             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1255             GMX_MM_TRANSPOSE2_PD(Y,F);
1256             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1257             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1258             GMX_MM_TRANSPOSE2_PD(G,H);
1259             Heps             = _mm_mul_pd(vfeps,H);
1260             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1261             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1262             fvdw12           = _mm_mul_pd(c12_00,FF);
1263             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1264
1265             fscal            = _mm_add_pd(felec,fvdw);
1266
1267             /* Calculate temporary vectorial force */
1268             tx               = _mm_mul_pd(fscal,dx00);
1269             ty               = _mm_mul_pd(fscal,dy00);
1270             tz               = _mm_mul_pd(fscal,dz00);
1271
1272             /* Update vectorial force */
1273             fix0             = _mm_add_pd(fix0,tx);
1274             fiy0             = _mm_add_pd(fiy0,ty);
1275             fiz0             = _mm_add_pd(fiz0,tz);
1276
1277             fjx0             = _mm_add_pd(fjx0,tx);
1278             fjy0             = _mm_add_pd(fjy0,ty);
1279             fjz0             = _mm_add_pd(fjz0,tz);
1280
1281             /**************************
1282              * CALCULATE INTERACTIONS *
1283              **************************/
1284
1285             /* COULOMB ELECTROSTATICS */
1286             velec            = _mm_mul_pd(qq01,rinv01);
1287             felec            = _mm_mul_pd(velec,rinvsq01);
1288
1289             fscal            = felec;
1290
1291             /* Calculate temporary vectorial force */
1292             tx               = _mm_mul_pd(fscal,dx01);
1293             ty               = _mm_mul_pd(fscal,dy01);
1294             tz               = _mm_mul_pd(fscal,dz01);
1295
1296             /* Update vectorial force */
1297             fix0             = _mm_add_pd(fix0,tx);
1298             fiy0             = _mm_add_pd(fiy0,ty);
1299             fiz0             = _mm_add_pd(fiz0,tz);
1300
1301             fjx1             = _mm_add_pd(fjx1,tx);
1302             fjy1             = _mm_add_pd(fjy1,ty);
1303             fjz1             = _mm_add_pd(fjz1,tz);
1304
1305             /**************************
1306              * CALCULATE INTERACTIONS *
1307              **************************/
1308
1309             /* COULOMB ELECTROSTATICS */
1310             velec            = _mm_mul_pd(qq02,rinv02);
1311             felec            = _mm_mul_pd(velec,rinvsq02);
1312
1313             fscal            = felec;
1314
1315             /* Calculate temporary vectorial force */
1316             tx               = _mm_mul_pd(fscal,dx02);
1317             ty               = _mm_mul_pd(fscal,dy02);
1318             tz               = _mm_mul_pd(fscal,dz02);
1319
1320             /* Update vectorial force */
1321             fix0             = _mm_add_pd(fix0,tx);
1322             fiy0             = _mm_add_pd(fiy0,ty);
1323             fiz0             = _mm_add_pd(fiz0,tz);
1324
1325             fjx2             = _mm_add_pd(fjx2,tx);
1326             fjy2             = _mm_add_pd(fjy2,ty);
1327             fjz2             = _mm_add_pd(fjz2,tz);
1328
1329             /**************************
1330              * CALCULATE INTERACTIONS *
1331              **************************/
1332
1333             /* COULOMB ELECTROSTATICS */
1334             velec            = _mm_mul_pd(qq10,rinv10);
1335             felec            = _mm_mul_pd(velec,rinvsq10);
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             /* COULOMB ELECTROSTATICS */
1358             velec            = _mm_mul_pd(qq11,rinv11);
1359             felec            = _mm_mul_pd(velec,rinvsq11);
1360
1361             fscal            = felec;
1362
1363             /* Calculate temporary vectorial force */
1364             tx               = _mm_mul_pd(fscal,dx11);
1365             ty               = _mm_mul_pd(fscal,dy11);
1366             tz               = _mm_mul_pd(fscal,dz11);
1367
1368             /* Update vectorial force */
1369             fix1             = _mm_add_pd(fix1,tx);
1370             fiy1             = _mm_add_pd(fiy1,ty);
1371             fiz1             = _mm_add_pd(fiz1,tz);
1372
1373             fjx1             = _mm_add_pd(fjx1,tx);
1374             fjy1             = _mm_add_pd(fjy1,ty);
1375             fjz1             = _mm_add_pd(fjz1,tz);
1376
1377             /**************************
1378              * CALCULATE INTERACTIONS *
1379              **************************/
1380
1381             /* COULOMB ELECTROSTATICS */
1382             velec            = _mm_mul_pd(qq12,rinv12);
1383             felec            = _mm_mul_pd(velec,rinvsq12);
1384
1385             fscal            = felec;
1386
1387             /* Calculate temporary vectorial force */
1388             tx               = _mm_mul_pd(fscal,dx12);
1389             ty               = _mm_mul_pd(fscal,dy12);
1390             tz               = _mm_mul_pd(fscal,dz12);
1391
1392             /* Update vectorial force */
1393             fix1             = _mm_add_pd(fix1,tx);
1394             fiy1             = _mm_add_pd(fiy1,ty);
1395             fiz1             = _mm_add_pd(fiz1,tz);
1396
1397             fjx2             = _mm_add_pd(fjx2,tx);
1398             fjy2             = _mm_add_pd(fjy2,ty);
1399             fjz2             = _mm_add_pd(fjz2,tz);
1400
1401             /**************************
1402              * CALCULATE INTERACTIONS *
1403              **************************/
1404
1405             /* COULOMB ELECTROSTATICS */
1406             velec            = _mm_mul_pd(qq20,rinv20);
1407             felec            = _mm_mul_pd(velec,rinvsq20);
1408
1409             fscal            = felec;
1410
1411             /* Calculate temporary vectorial force */
1412             tx               = _mm_mul_pd(fscal,dx20);
1413             ty               = _mm_mul_pd(fscal,dy20);
1414             tz               = _mm_mul_pd(fscal,dz20);
1415
1416             /* Update vectorial force */
1417             fix2             = _mm_add_pd(fix2,tx);
1418             fiy2             = _mm_add_pd(fiy2,ty);
1419             fiz2             = _mm_add_pd(fiz2,tz);
1420
1421             fjx0             = _mm_add_pd(fjx0,tx);
1422             fjy0             = _mm_add_pd(fjy0,ty);
1423             fjz0             = _mm_add_pd(fjz0,tz);
1424
1425             /**************************
1426              * CALCULATE INTERACTIONS *
1427              **************************/
1428
1429             /* COULOMB ELECTROSTATICS */
1430             velec            = _mm_mul_pd(qq21,rinv21);
1431             felec            = _mm_mul_pd(velec,rinvsq21);
1432
1433             fscal            = felec;
1434
1435             /* Calculate temporary vectorial force */
1436             tx               = _mm_mul_pd(fscal,dx21);
1437             ty               = _mm_mul_pd(fscal,dy21);
1438             tz               = _mm_mul_pd(fscal,dz21);
1439
1440             /* Update vectorial force */
1441             fix2             = _mm_add_pd(fix2,tx);
1442             fiy2             = _mm_add_pd(fiy2,ty);
1443             fiz2             = _mm_add_pd(fiz2,tz);
1444
1445             fjx1             = _mm_add_pd(fjx1,tx);
1446             fjy1             = _mm_add_pd(fjy1,ty);
1447             fjz1             = _mm_add_pd(fjz1,tz);
1448
1449             /**************************
1450              * CALCULATE INTERACTIONS *
1451              **************************/
1452
1453             /* COULOMB ELECTROSTATICS */
1454             velec            = _mm_mul_pd(qq22,rinv22);
1455             felec            = _mm_mul_pd(velec,rinvsq22);
1456
1457             fscal            = felec;
1458
1459             /* Calculate temporary vectorial force */
1460             tx               = _mm_mul_pd(fscal,dx22);
1461             ty               = _mm_mul_pd(fscal,dy22);
1462             tz               = _mm_mul_pd(fscal,dz22);
1463
1464             /* Update vectorial force */
1465             fix2             = _mm_add_pd(fix2,tx);
1466             fiy2             = _mm_add_pd(fiy2,ty);
1467             fiz2             = _mm_add_pd(fiz2,tz);
1468
1469             fjx2             = _mm_add_pd(fjx2,tx);
1470             fjy2             = _mm_add_pd(fjy2,ty);
1471             fjz2             = _mm_add_pd(fjz2,tz);
1472
1473             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1474
1475             /* Inner loop uses 270 flops */
1476         }
1477
1478         if(jidx<j_index_end)
1479         {
1480
1481             jnrA             = jjnr[jidx];
1482             j_coord_offsetA  = DIM*jnrA;
1483
1484             /* load j atom coordinates */
1485             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1486                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1487
1488             /* Calculate displacement vector */
1489             dx00             = _mm_sub_pd(ix0,jx0);
1490             dy00             = _mm_sub_pd(iy0,jy0);
1491             dz00             = _mm_sub_pd(iz0,jz0);
1492             dx01             = _mm_sub_pd(ix0,jx1);
1493             dy01             = _mm_sub_pd(iy0,jy1);
1494             dz01             = _mm_sub_pd(iz0,jz1);
1495             dx02             = _mm_sub_pd(ix0,jx2);
1496             dy02             = _mm_sub_pd(iy0,jy2);
1497             dz02             = _mm_sub_pd(iz0,jz2);
1498             dx10             = _mm_sub_pd(ix1,jx0);
1499             dy10             = _mm_sub_pd(iy1,jy0);
1500             dz10             = _mm_sub_pd(iz1,jz0);
1501             dx11             = _mm_sub_pd(ix1,jx1);
1502             dy11             = _mm_sub_pd(iy1,jy1);
1503             dz11             = _mm_sub_pd(iz1,jz1);
1504             dx12             = _mm_sub_pd(ix1,jx2);
1505             dy12             = _mm_sub_pd(iy1,jy2);
1506             dz12             = _mm_sub_pd(iz1,jz2);
1507             dx20             = _mm_sub_pd(ix2,jx0);
1508             dy20             = _mm_sub_pd(iy2,jy0);
1509             dz20             = _mm_sub_pd(iz2,jz0);
1510             dx21             = _mm_sub_pd(ix2,jx1);
1511             dy21             = _mm_sub_pd(iy2,jy1);
1512             dz21             = _mm_sub_pd(iz2,jz1);
1513             dx22             = _mm_sub_pd(ix2,jx2);
1514             dy22             = _mm_sub_pd(iy2,jy2);
1515             dz22             = _mm_sub_pd(iz2,jz2);
1516
1517             /* Calculate squared distance and things based on it */
1518             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1519             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1520             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1521             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1522             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1523             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1524             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1525             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1526             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1527
1528             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1529             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1530             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1531             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1532             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1533             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1534             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1535             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1536             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1537
1538             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1539             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1540             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1541             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1542             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1543             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1544             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1545             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1546             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1547
1548             fjx0             = _mm_setzero_pd();
1549             fjy0             = _mm_setzero_pd();
1550             fjz0             = _mm_setzero_pd();
1551             fjx1             = _mm_setzero_pd();
1552             fjy1             = _mm_setzero_pd();
1553             fjz1             = _mm_setzero_pd();
1554             fjx2             = _mm_setzero_pd();
1555             fjy2             = _mm_setzero_pd();
1556             fjz2             = _mm_setzero_pd();
1557
1558             /**************************
1559              * CALCULATE INTERACTIONS *
1560              **************************/
1561
1562             r00              = _mm_mul_pd(rsq00,rinv00);
1563
1564             /* Calculate table index by multiplying r with table scale and truncate to integer */
1565             rt               = _mm_mul_pd(r00,vftabscale);
1566             vfitab           = _mm_cvttpd_epi32(rt);
1567             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1568             vfitab           = _mm_slli_epi32(vfitab,3);
1569
1570             /* COULOMB ELECTROSTATICS */
1571             velec            = _mm_mul_pd(qq00,rinv00);
1572             felec            = _mm_mul_pd(velec,rinvsq00);
1573
1574             /* CUBIC SPLINE TABLE DISPERSION */
1575             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1576             F                = _mm_setzero_pd();
1577             GMX_MM_TRANSPOSE2_PD(Y,F);
1578             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1579             H                = _mm_setzero_pd();
1580             GMX_MM_TRANSPOSE2_PD(G,H);
1581             Heps             = _mm_mul_pd(vfeps,H);
1582             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1583             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1584             fvdw6            = _mm_mul_pd(c6_00,FF);
1585
1586             /* CUBIC SPLINE TABLE REPULSION */
1587             vfitab           = _mm_add_epi32(vfitab,ifour);
1588             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1589             F                = _mm_setzero_pd();
1590             GMX_MM_TRANSPOSE2_PD(Y,F);
1591             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1592             H                = _mm_setzero_pd();
1593             GMX_MM_TRANSPOSE2_PD(G,H);
1594             Heps             = _mm_mul_pd(vfeps,H);
1595             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1596             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1597             fvdw12           = _mm_mul_pd(c12_00,FF);
1598             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1599
1600             fscal            = _mm_add_pd(felec,fvdw);
1601
1602             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1603
1604             /* Calculate temporary vectorial force */
1605             tx               = _mm_mul_pd(fscal,dx00);
1606             ty               = _mm_mul_pd(fscal,dy00);
1607             tz               = _mm_mul_pd(fscal,dz00);
1608
1609             /* Update vectorial force */
1610             fix0             = _mm_add_pd(fix0,tx);
1611             fiy0             = _mm_add_pd(fiy0,ty);
1612             fiz0             = _mm_add_pd(fiz0,tz);
1613
1614             fjx0             = _mm_add_pd(fjx0,tx);
1615             fjy0             = _mm_add_pd(fjy0,ty);
1616             fjz0             = _mm_add_pd(fjz0,tz);
1617
1618             /**************************
1619              * CALCULATE INTERACTIONS *
1620              **************************/
1621
1622             /* COULOMB ELECTROSTATICS */
1623             velec            = _mm_mul_pd(qq01,rinv01);
1624             felec            = _mm_mul_pd(velec,rinvsq01);
1625
1626             fscal            = felec;
1627
1628             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1629
1630             /* Calculate temporary vectorial force */
1631             tx               = _mm_mul_pd(fscal,dx01);
1632             ty               = _mm_mul_pd(fscal,dy01);
1633             tz               = _mm_mul_pd(fscal,dz01);
1634
1635             /* Update vectorial force */
1636             fix0             = _mm_add_pd(fix0,tx);
1637             fiy0             = _mm_add_pd(fiy0,ty);
1638             fiz0             = _mm_add_pd(fiz0,tz);
1639
1640             fjx1             = _mm_add_pd(fjx1,tx);
1641             fjy1             = _mm_add_pd(fjy1,ty);
1642             fjz1             = _mm_add_pd(fjz1,tz);
1643
1644             /**************************
1645              * CALCULATE INTERACTIONS *
1646              **************************/
1647
1648             /* COULOMB ELECTROSTATICS */
1649             velec            = _mm_mul_pd(qq02,rinv02);
1650             felec            = _mm_mul_pd(velec,rinvsq02);
1651
1652             fscal            = felec;
1653
1654             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1655
1656             /* Calculate temporary vectorial force */
1657             tx               = _mm_mul_pd(fscal,dx02);
1658             ty               = _mm_mul_pd(fscal,dy02);
1659             tz               = _mm_mul_pd(fscal,dz02);
1660
1661             /* Update vectorial force */
1662             fix0             = _mm_add_pd(fix0,tx);
1663             fiy0             = _mm_add_pd(fiy0,ty);
1664             fiz0             = _mm_add_pd(fiz0,tz);
1665
1666             fjx2             = _mm_add_pd(fjx2,tx);
1667             fjy2             = _mm_add_pd(fjy2,ty);
1668             fjz2             = _mm_add_pd(fjz2,tz);
1669
1670             /**************************
1671              * CALCULATE INTERACTIONS *
1672              **************************/
1673
1674             /* COULOMB ELECTROSTATICS */
1675             velec            = _mm_mul_pd(qq10,rinv10);
1676             felec            = _mm_mul_pd(velec,rinvsq10);
1677
1678             fscal            = felec;
1679
1680             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1681
1682             /* Calculate temporary vectorial force */
1683             tx               = _mm_mul_pd(fscal,dx10);
1684             ty               = _mm_mul_pd(fscal,dy10);
1685             tz               = _mm_mul_pd(fscal,dz10);
1686
1687             /* Update vectorial force */
1688             fix1             = _mm_add_pd(fix1,tx);
1689             fiy1             = _mm_add_pd(fiy1,ty);
1690             fiz1             = _mm_add_pd(fiz1,tz);
1691
1692             fjx0             = _mm_add_pd(fjx0,tx);
1693             fjy0             = _mm_add_pd(fjy0,ty);
1694             fjz0             = _mm_add_pd(fjz0,tz);
1695
1696             /**************************
1697              * CALCULATE INTERACTIONS *
1698              **************************/
1699
1700             /* COULOMB ELECTROSTATICS */
1701             velec            = _mm_mul_pd(qq11,rinv11);
1702             felec            = _mm_mul_pd(velec,rinvsq11);
1703
1704             fscal            = felec;
1705
1706             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1707
1708             /* Calculate temporary vectorial force */
1709             tx               = _mm_mul_pd(fscal,dx11);
1710             ty               = _mm_mul_pd(fscal,dy11);
1711             tz               = _mm_mul_pd(fscal,dz11);
1712
1713             /* Update vectorial force */
1714             fix1             = _mm_add_pd(fix1,tx);
1715             fiy1             = _mm_add_pd(fiy1,ty);
1716             fiz1             = _mm_add_pd(fiz1,tz);
1717
1718             fjx1             = _mm_add_pd(fjx1,tx);
1719             fjy1             = _mm_add_pd(fjy1,ty);
1720             fjz1             = _mm_add_pd(fjz1,tz);
1721
1722             /**************************
1723              * CALCULATE INTERACTIONS *
1724              **************************/
1725
1726             /* COULOMB ELECTROSTATICS */
1727             velec            = _mm_mul_pd(qq12,rinv12);
1728             felec            = _mm_mul_pd(velec,rinvsq12);
1729
1730             fscal            = felec;
1731
1732             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1733
1734             /* Calculate temporary vectorial force */
1735             tx               = _mm_mul_pd(fscal,dx12);
1736             ty               = _mm_mul_pd(fscal,dy12);
1737             tz               = _mm_mul_pd(fscal,dz12);
1738
1739             /* Update vectorial force */
1740             fix1             = _mm_add_pd(fix1,tx);
1741             fiy1             = _mm_add_pd(fiy1,ty);
1742             fiz1             = _mm_add_pd(fiz1,tz);
1743
1744             fjx2             = _mm_add_pd(fjx2,tx);
1745             fjy2             = _mm_add_pd(fjy2,ty);
1746             fjz2             = _mm_add_pd(fjz2,tz);
1747
1748             /**************************
1749              * CALCULATE INTERACTIONS *
1750              **************************/
1751
1752             /* COULOMB ELECTROSTATICS */
1753             velec            = _mm_mul_pd(qq20,rinv20);
1754             felec            = _mm_mul_pd(velec,rinvsq20);
1755
1756             fscal            = felec;
1757
1758             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1759
1760             /* Calculate temporary vectorial force */
1761             tx               = _mm_mul_pd(fscal,dx20);
1762             ty               = _mm_mul_pd(fscal,dy20);
1763             tz               = _mm_mul_pd(fscal,dz20);
1764
1765             /* Update vectorial force */
1766             fix2             = _mm_add_pd(fix2,tx);
1767             fiy2             = _mm_add_pd(fiy2,ty);
1768             fiz2             = _mm_add_pd(fiz2,tz);
1769
1770             fjx0             = _mm_add_pd(fjx0,tx);
1771             fjy0             = _mm_add_pd(fjy0,ty);
1772             fjz0             = _mm_add_pd(fjz0,tz);
1773
1774             /**************************
1775              * CALCULATE INTERACTIONS *
1776              **************************/
1777
1778             /* COULOMB ELECTROSTATICS */
1779             velec            = _mm_mul_pd(qq21,rinv21);
1780             felec            = _mm_mul_pd(velec,rinvsq21);
1781
1782             fscal            = felec;
1783
1784             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1785
1786             /* Calculate temporary vectorial force */
1787             tx               = _mm_mul_pd(fscal,dx21);
1788             ty               = _mm_mul_pd(fscal,dy21);
1789             tz               = _mm_mul_pd(fscal,dz21);
1790
1791             /* Update vectorial force */
1792             fix2             = _mm_add_pd(fix2,tx);
1793             fiy2             = _mm_add_pd(fiy2,ty);
1794             fiz2             = _mm_add_pd(fiz2,tz);
1795
1796             fjx1             = _mm_add_pd(fjx1,tx);
1797             fjy1             = _mm_add_pd(fjy1,ty);
1798             fjz1             = _mm_add_pd(fjz1,tz);
1799
1800             /**************************
1801              * CALCULATE INTERACTIONS *
1802              **************************/
1803
1804             /* COULOMB ELECTROSTATICS */
1805             velec            = _mm_mul_pd(qq22,rinv22);
1806             felec            = _mm_mul_pd(velec,rinvsq22);
1807
1808             fscal            = felec;
1809
1810             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1811
1812             /* Calculate temporary vectorial force */
1813             tx               = _mm_mul_pd(fscal,dx22);
1814             ty               = _mm_mul_pd(fscal,dy22);
1815             tz               = _mm_mul_pd(fscal,dz22);
1816
1817             /* Update vectorial force */
1818             fix2             = _mm_add_pd(fix2,tx);
1819             fiy2             = _mm_add_pd(fiy2,ty);
1820             fiz2             = _mm_add_pd(fiz2,tz);
1821
1822             fjx2             = _mm_add_pd(fjx2,tx);
1823             fjy2             = _mm_add_pd(fjy2,ty);
1824             fjz2             = _mm_add_pd(fjz2,tz);
1825
1826             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1827
1828             /* Inner loop uses 270 flops */
1829         }
1830
1831         /* End of innermost loop */
1832
1833         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1834                                               f+i_coord_offset,fshift+i_shift_offset);
1835
1836         /* Increment number of inner iterations */
1837         inneriter                  += j_index_end - j_index_start;
1838
1839         /* Outer loop uses 18 flops */
1840     }
1841
1842     /* Increment number of outer iterations */
1843     outeriter        += nri;
1844
1845     /* Update outer/inner flops */
1846
1847     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*270);
1848 }