src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_avx_128_fma_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_128_fma_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              vdwioffset3;
  86     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     int              vdwjidx3A,vdwjidx3B;
  94     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  95     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 102     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 103     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 104     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 105     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     int              nvdwtype;
 108     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 109     int              *vdwtype;
 110     real             *vdwparam;
 111     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 112     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 113     __m128i          vfitab;
 114     __m128i          ifour       = _mm_set1_epi32(4);
 115     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 116     real             *vftab;
 117     __m128d          dummy_mask,cutoff_mask;
 118     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 119     __m128d          one     = _mm_set1_pd(1.0);
 120     __m128d          two     = _mm_set1_pd(2.0);
 121     x                = xx[0];
 122     f                = ff[0];
 123
 124     nri              = nlist->nri;
 125     iinr             = nlist->iinr;
 126     jindex           = nlist->jindex;
 127     jjnr             = nlist->jjnr;
 128     shiftidx         = nlist->shift;
 129     gid              = nlist->gid;
 130     shiftvec         = fr->shift_vec[0];
 131     fshift           = fr->fshift[0];
 132     facel            = _mm_set1_pd(fr->ic->epsfac);
 133     charge           = mdatoms->chargeA;
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     vftab            = kernel_data->table_vdw->data;
 139     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 140
 141     /* Setup water-specific parameters */
 142     inr              = nlist->iinr[0];
 143     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 144     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 145     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 146     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148     jq1              = _mm_set1_pd(charge[inr+1]);
 149     jq2              = _mm_set1_pd(charge[inr+2]);
 150     jq3              = _mm_set1_pd(charge[inr+3]);
 151     vdwjidx0A        = 2*vdwtype[inr+0];
 152     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 153     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 154     qq11             = _mm_mul_pd(iq1,jq1);
 155     qq12             = _mm_mul_pd(iq1,jq2);
 156     qq13             = _mm_mul_pd(iq1,jq3);
 157     qq21             = _mm_mul_pd(iq2,jq1);
 158     qq22             = _mm_mul_pd(iq2,jq2);
 159     qq23             = _mm_mul_pd(iq2,jq3);
 160     qq31             = _mm_mul_pd(iq3,jq1);
 161     qq32             = _mm_mul_pd(iq3,jq2);
 162     qq33             = _mm_mul_pd(iq3,jq3);
 163
 164     /* Avoid stupid compiler warnings */
 165     jnrA = jnrB = 0;
 166     j_coord_offsetA = 0;
 167     j_coord_offsetB = 0;
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     /* Start outer loop over neighborlists */
 173     for(iidx=0; iidx<nri; iidx++)
 174     {
 175         /* Load shift vector for this list */
 176         i_shift_offset   = DIM*shiftidx[iidx];
 177
 178         /* Load limits for loop over neighbors */
 179         j_index_start    = jindex[iidx];
 180         j_index_end      = jindex[iidx+1];
 181
 182         /* Get outer coordinate index */
 183         inr              = iinr[iidx];
 184         i_coord_offset   = DIM*inr;
 185
 186         /* Load i particle coords and add shift vector */
 187         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 188                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 189
 190         fix0             = _mm_setzero_pd();
 191         fiy0             = _mm_setzero_pd();
 192         fiz0             = _mm_setzero_pd();
 193         fix1             = _mm_setzero_pd();
 194         fiy1             = _mm_setzero_pd();
 195         fiz1             = _mm_setzero_pd();
 196         fix2             = _mm_setzero_pd();
 197         fiy2             = _mm_setzero_pd();
 198         fiz2             = _mm_setzero_pd();
 199         fix3             = _mm_setzero_pd();
 200         fiy3             = _mm_setzero_pd();
 201         fiz3             = _mm_setzero_pd();
 202
 203         /* Reset potential sums */
 204         velecsum         = _mm_setzero_pd();
 205         vvdwsum          = _mm_setzero_pd();
 206
 207         /* Start inner kernel loop */
 208         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 209         {
 210
 211             /* Get j neighbor index, and coordinate index */
 212             jnrA             = jjnr[jidx];
 213             jnrB             = jjnr[jidx+1];
 214             j_coord_offsetA  = DIM*jnrA;
 215             j_coord_offsetB  = DIM*jnrB;
 216
 217             /* load j atom coordinates */
 218             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 219                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 220                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 221
 222             /* Calculate displacement vector */
 223             dx00             = _mm_sub_pd(ix0,jx0);
 224             dy00             = _mm_sub_pd(iy0,jy0);
 225             dz00             = _mm_sub_pd(iz0,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             dx13             = _mm_sub_pd(ix1,jx3);
 233             dy13             = _mm_sub_pd(iy1,jy3);
 234             dz13             = _mm_sub_pd(iz1,jz3);
 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             dx23             = _mm_sub_pd(ix2,jx3);
 242             dy23             = _mm_sub_pd(iy2,jy3);
 243             dz23             = _mm_sub_pd(iz2,jz3);
 244             dx31             = _mm_sub_pd(ix3,jx1);
 245             dy31             = _mm_sub_pd(iy3,jy1);
 246             dz31             = _mm_sub_pd(iz3,jz1);
 247             dx32             = _mm_sub_pd(ix3,jx2);
 248             dy32             = _mm_sub_pd(iy3,jy2);
 249             dz32             = _mm_sub_pd(iz3,jz2);
 250             dx33             = _mm_sub_pd(ix3,jx3);
 251             dy33             = _mm_sub_pd(iy3,jy3);
 252             dz33             = _mm_sub_pd(iz3,jz3);
 253
 254             /* Calculate squared distance and things based on it */
 255             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 256             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 257             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 258             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 259             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 260             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 261             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 262             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 263             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 264             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 265
 266             rinv00           = avx128fma_invsqrt_d(rsq00);
 267             rinv11           = avx128fma_invsqrt_d(rsq11);
 268             rinv12           = avx128fma_invsqrt_d(rsq12);
 269             rinv13           = avx128fma_invsqrt_d(rsq13);
 270             rinv21           = avx128fma_invsqrt_d(rsq21);
 271             rinv22           = avx128fma_invsqrt_d(rsq22);
 272             rinv23           = avx128fma_invsqrt_d(rsq23);
 273             rinv31           = avx128fma_invsqrt_d(rsq31);
 274             rinv32           = avx128fma_invsqrt_d(rsq32);
 275             rinv33           = avx128fma_invsqrt_d(rsq33);
 276
 277             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 278             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 279             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 280             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 281             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 282             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 283             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 284             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 285             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 286
 287             fjx0             = _mm_setzero_pd();
 288             fjy0             = _mm_setzero_pd();
 289             fjz0             = _mm_setzero_pd();
 290             fjx1             = _mm_setzero_pd();
 291             fjy1             = _mm_setzero_pd();
 292             fjz1             = _mm_setzero_pd();
 293             fjx2             = _mm_setzero_pd();
 294             fjy2             = _mm_setzero_pd();
 295             fjz2             = _mm_setzero_pd();
 296             fjx3             = _mm_setzero_pd();
 297             fjy3             = _mm_setzero_pd();
 298             fjz3             = _mm_setzero_pd();
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             r00              = _mm_mul_pd(rsq00,rinv00);
 305
 306             /* Calculate table index by multiplying r with table scale and truncate to integer */
 307             rt               = _mm_mul_pd(r00,vftabscale);
 308             vfitab           = _mm_cvttpd_epi32(rt);
 309 #ifdef __XOP__
 310             vfeps            = _mm_frcz_pd(rt);
 311 #else
 312             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 313 #endif
 314             twovfeps         = _mm_add_pd(vfeps,vfeps);
 315             vfitab           = _mm_slli_epi32(vfitab,3);
 316
 317             /* CUBIC SPLINE TABLE DISPERSION */
 318             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 319             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 320             GMX_MM_TRANSPOSE2_PD(Y,F);
 321             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 322             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 323             GMX_MM_TRANSPOSE2_PD(G,H);
 324             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 325             VV               = _mm_macc_pd(vfeps,Fp,Y);
 326             vvdw6            = _mm_mul_pd(c6_00,VV);
 327             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 328             fvdw6            = _mm_mul_pd(c6_00,FF);
 329
 330             /* CUBIC SPLINE TABLE REPULSION */
 331             vfitab           = _mm_add_epi32(vfitab,ifour);
 332             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 333             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 334             GMX_MM_TRANSPOSE2_PD(Y,F);
 335             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 336             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 337             GMX_MM_TRANSPOSE2_PD(G,H);
 338             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 339             VV               = _mm_macc_pd(vfeps,Fp,Y);
 340             vvdw12           = _mm_mul_pd(c12_00,VV);
 341             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 342             fvdw12           = _mm_mul_pd(c12_00,FF);
 343             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 344             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 348
 349             fscal            = fvdw;
 350
 351             /* Update vectorial force */
 352             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 353             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 354             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 355
 356             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 357             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 358             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             /* COULOMB ELECTROSTATICS */
 365             velec            = _mm_mul_pd(qq11,rinv11);
 366             felec            = _mm_mul_pd(velec,rinvsq11);
 367
 368             /* Update potential sum for this i atom from the interaction with this j atom. */
 369             velecsum         = _mm_add_pd(velecsum,velec);
 370
 371             fscal            = felec;
 372
 373             /* Update vectorial force */
 374             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 375             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 376             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 377
 378             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 379             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 380             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 381
 382             /**************************
 383              * CALCULATE INTERACTIONS *
 384              **************************/
 385
 386             /* COULOMB ELECTROSTATICS */
 387             velec            = _mm_mul_pd(qq12,rinv12);
 388             felec            = _mm_mul_pd(velec,rinvsq12);
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velecsum         = _mm_add_pd(velecsum,velec);
 392
 393             fscal            = felec;
 394
 395             /* Update vectorial force */
 396             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 397             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 398             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 399
 400             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 401             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 402             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             /* COULOMB ELECTROSTATICS */
 409             velec            = _mm_mul_pd(qq13,rinv13);
 410             felec            = _mm_mul_pd(velec,rinvsq13);
 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             /* Update vectorial force */
 418             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 419             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 420             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 421
 422             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 423             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 424             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             /* COULOMB ELECTROSTATICS */
 431             velec            = _mm_mul_pd(qq21,rinv21);
 432             felec            = _mm_mul_pd(velec,rinvsq21);
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velecsum         = _mm_add_pd(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             /* Update vectorial force */
 440             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 441             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 442             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 443
 444             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 445             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 446             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             /* COULOMB ELECTROSTATICS */
 453             velec            = _mm_mul_pd(qq22,rinv22);
 454             felec            = _mm_mul_pd(velec,rinvsq22);
 455
 456             /* Update potential sum for this i atom from the interaction with this j atom. */
 457             velecsum         = _mm_add_pd(velecsum,velec);
 458
 459             fscal            = felec;
 460
 461             /* Update vectorial force */
 462             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 463             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 464             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 465
 466             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 467             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 468             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             /* COULOMB ELECTROSTATICS */
 475             velec            = _mm_mul_pd(qq23,rinv23);
 476             felec            = _mm_mul_pd(velec,rinvsq23);
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             velecsum         = _mm_add_pd(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             /* Update vectorial force */
 484             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 485             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 486             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 487
 488             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 489             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 490             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             /* COULOMB ELECTROSTATICS */
 497             velec            = _mm_mul_pd(qq31,rinv31);
 498             felec            = _mm_mul_pd(velec,rinvsq31);
 499
 500             /* Update potential sum for this i atom from the interaction with this j atom. */
 501             velecsum         = _mm_add_pd(velecsum,velec);
 502
 503             fscal            = felec;
 504
 505             /* Update vectorial force */
 506             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 507             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 508             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 509
 510             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 511             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 512             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             /* COULOMB ELECTROSTATICS */
 519             velec            = _mm_mul_pd(qq32,rinv32);
 520             felec            = _mm_mul_pd(velec,rinvsq32);
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velecsum         = _mm_add_pd(velecsum,velec);
 524
 525             fscal            = felec;
 526
 527             /* Update vectorial force */
 528             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 529             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 530             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 531
 532             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 533             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 534             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             /* COULOMB ELECTROSTATICS */
 541             velec            = _mm_mul_pd(qq33,rinv33);
 542             felec            = _mm_mul_pd(velec,rinvsq33);
 543
 544             /* Update potential sum for this i atom from the interaction with this j atom. */
 545             velecsum         = _mm_add_pd(velecsum,velec);
 546
 547             fscal            = felec;
 548
 549             /* Update vectorial force */
 550             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 551             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 552             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 553
 554             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 555             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 556             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 557
 558             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 559
 560             /* Inner loop uses 341 flops */
 561         }
 562
 563         if(jidx<j_index_end)
 564         {
 565
 566             jnrA             = jjnr[jidx];
 567             j_coord_offsetA  = DIM*jnrA;
 568
 569             /* load j atom coordinates */
 570             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 571                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 572                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 573
 574             /* Calculate displacement vector */
 575             dx00             = _mm_sub_pd(ix0,jx0);
 576             dy00             = _mm_sub_pd(iy0,jy0);
 577             dz00             = _mm_sub_pd(iz0,jz0);
 578             dx11             = _mm_sub_pd(ix1,jx1);
 579             dy11             = _mm_sub_pd(iy1,jy1);
 580             dz11             = _mm_sub_pd(iz1,jz1);
 581             dx12             = _mm_sub_pd(ix1,jx2);
 582             dy12             = _mm_sub_pd(iy1,jy2);
 583             dz12             = _mm_sub_pd(iz1,jz2);
 584             dx13             = _mm_sub_pd(ix1,jx3);
 585             dy13             = _mm_sub_pd(iy1,jy3);
 586             dz13             = _mm_sub_pd(iz1,jz3);
 587             dx21             = _mm_sub_pd(ix2,jx1);
 588             dy21             = _mm_sub_pd(iy2,jy1);
 589             dz21             = _mm_sub_pd(iz2,jz1);
 590             dx22             = _mm_sub_pd(ix2,jx2);
 591             dy22             = _mm_sub_pd(iy2,jy2);
 592             dz22             = _mm_sub_pd(iz2,jz2);
 593             dx23             = _mm_sub_pd(ix2,jx3);
 594             dy23             = _mm_sub_pd(iy2,jy3);
 595             dz23             = _mm_sub_pd(iz2,jz3);
 596             dx31             = _mm_sub_pd(ix3,jx1);
 597             dy31             = _mm_sub_pd(iy3,jy1);
 598             dz31             = _mm_sub_pd(iz3,jz1);
 599             dx32             = _mm_sub_pd(ix3,jx2);
 600             dy32             = _mm_sub_pd(iy3,jy2);
 601             dz32             = _mm_sub_pd(iz3,jz2);
 602             dx33             = _mm_sub_pd(ix3,jx3);
 603             dy33             = _mm_sub_pd(iy3,jy3);
 604             dz33             = _mm_sub_pd(iz3,jz3);
 605
 606             /* Calculate squared distance and things based on it */
 607             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 608             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 609             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 610             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 611             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 612             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 613             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 614             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 615             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 616             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 617
 618             rinv00           = avx128fma_invsqrt_d(rsq00);
 619             rinv11           = avx128fma_invsqrt_d(rsq11);
 620             rinv12           = avx128fma_invsqrt_d(rsq12);
 621             rinv13           = avx128fma_invsqrt_d(rsq13);
 622             rinv21           = avx128fma_invsqrt_d(rsq21);
 623             rinv22           = avx128fma_invsqrt_d(rsq22);
 624             rinv23           = avx128fma_invsqrt_d(rsq23);
 625             rinv31           = avx128fma_invsqrt_d(rsq31);
 626             rinv32           = avx128fma_invsqrt_d(rsq32);
 627             rinv33           = avx128fma_invsqrt_d(rsq33);
 628
 629             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 630             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 631             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 632             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 633             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 634             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 635             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 636             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 637             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 638
 639             fjx0             = _mm_setzero_pd();
 640             fjy0             = _mm_setzero_pd();
 641             fjz0             = _mm_setzero_pd();
 642             fjx1             = _mm_setzero_pd();
 643             fjy1             = _mm_setzero_pd();
 644             fjz1             = _mm_setzero_pd();
 645             fjx2             = _mm_setzero_pd();
 646             fjy2             = _mm_setzero_pd();
 647             fjz2             = _mm_setzero_pd();
 648             fjx3             = _mm_setzero_pd();
 649             fjy3             = _mm_setzero_pd();
 650             fjz3             = _mm_setzero_pd();
 651
 652             /**************************
 653              * CALCULATE INTERACTIONS *
 654              **************************/
 655
 656             r00              = _mm_mul_pd(rsq00,rinv00);
 657
 658             /* Calculate table index by multiplying r with table scale and truncate to integer */
 659             rt               = _mm_mul_pd(r00,vftabscale);
 660             vfitab           = _mm_cvttpd_epi32(rt);
 661 #ifdef __XOP__
 662             vfeps            = _mm_frcz_pd(rt);
 663 #else
 664             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 665 #endif
 666             twovfeps         = _mm_add_pd(vfeps,vfeps);
 667             vfitab           = _mm_slli_epi32(vfitab,3);
 668
 669             /* CUBIC SPLINE TABLE DISPERSION */
 670             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 671             F                = _mm_setzero_pd();
 672             GMX_MM_TRANSPOSE2_PD(Y,F);
 673             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 674             H                = _mm_setzero_pd();
 675             GMX_MM_TRANSPOSE2_PD(G,H);
 676             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 677             VV               = _mm_macc_pd(vfeps,Fp,Y);
 678             vvdw6            = _mm_mul_pd(c6_00,VV);
 679             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 680             fvdw6            = _mm_mul_pd(c6_00,FF);
 681
 682             /* CUBIC SPLINE TABLE REPULSION */
 683             vfitab           = _mm_add_epi32(vfitab,ifour);
 684             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 685             F                = _mm_setzero_pd();
 686             GMX_MM_TRANSPOSE2_PD(Y,F);
 687             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 688             H                = _mm_setzero_pd();
 689             GMX_MM_TRANSPOSE2_PD(G,H);
 690             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 691             VV               = _mm_macc_pd(vfeps,Fp,Y);
 692             vvdw12           = _mm_mul_pd(c12_00,VV);
 693             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 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             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 700             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 701
 702             fscal            = fvdw;
 703
 704             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 705
 706             /* Update vectorial force */
 707             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 708             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 709             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 710
 711             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 712             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 713             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 714
 715             /**************************
 716              * CALCULATE INTERACTIONS *
 717              **************************/
 718
 719             /* COULOMB ELECTROSTATICS */
 720             velec            = _mm_mul_pd(qq11,rinv11);
 721             felec            = _mm_mul_pd(velec,rinvsq11);
 722
 723             /* Update potential sum for this i atom from the interaction with this j atom. */
 724             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 725             velecsum         = _mm_add_pd(velecsum,velec);
 726
 727             fscal            = felec;
 728
 729             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 730
 731             /* Update vectorial force */
 732             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 733             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 734             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 735
 736             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 737             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 738             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             /* COULOMB ELECTROSTATICS */
 745             velec            = _mm_mul_pd(qq12,rinv12);
 746             felec            = _mm_mul_pd(velec,rinvsq12);
 747
 748             /* Update potential sum for this i atom from the interaction with this j atom. */
 749             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 750             velecsum         = _mm_add_pd(velecsum,velec);
 751
 752             fscal            = felec;
 753
 754             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 755
 756             /* Update vectorial force */
 757             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 758             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 759             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 760
 761             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 762             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 763             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 764
 765             /**************************
 766              * CALCULATE INTERACTIONS *
 767              **************************/
 768
 769             /* COULOMB ELECTROSTATICS */
 770             velec            = _mm_mul_pd(qq13,rinv13);
 771             felec            = _mm_mul_pd(velec,rinvsq13);
 772
 773             /* Update potential sum for this i atom from the interaction with this j atom. */
 774             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 775             velecsum         = _mm_add_pd(velecsum,velec);
 776
 777             fscal            = felec;
 778
 779             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 780
 781             /* Update vectorial force */
 782             fix1             = _mm_macc_pd(dx13,fscal,fix1);
 783             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
 784             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
 785
 786             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
 787             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
 788             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
 789
 790             /**************************
 791              * CALCULATE INTERACTIONS *
 792              **************************/
 793
 794             /* COULOMB ELECTROSTATICS */
 795             velec            = _mm_mul_pd(qq21,rinv21);
 796             felec            = _mm_mul_pd(velec,rinvsq21);
 797
 798             /* Update potential sum for this i atom from the interaction with this j atom. */
 799             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 800             velecsum         = _mm_add_pd(velecsum,velec);
 801
 802             fscal            = felec;
 803
 804             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 805
 806             /* Update vectorial force */
 807             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 808             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 809             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 810
 811             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 812             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 813             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 814
 815             /**************************
 816              * CALCULATE INTERACTIONS *
 817              **************************/
 818
 819             /* COULOMB ELECTROSTATICS */
 820             velec            = _mm_mul_pd(qq22,rinv22);
 821             felec            = _mm_mul_pd(velec,rinvsq22);
 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             /* Update vectorial force */
 832             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 833             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 834             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 835
 836             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 837             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 838             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 839
 840             /**************************
 841              * CALCULATE INTERACTIONS *
 842              **************************/
 843
 844             /* COULOMB ELECTROSTATICS */
 845             velec            = _mm_mul_pd(qq23,rinv23);
 846             felec            = _mm_mul_pd(velec,rinvsq23);
 847
 848             /* Update potential sum for this i atom from the interaction with this j atom. */
 849             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 850             velecsum         = _mm_add_pd(velecsum,velec);
 851
 852             fscal            = felec;
 853
 854             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 855
 856             /* Update vectorial force */
 857             fix2             = _mm_macc_pd(dx23,fscal,fix2);
 858             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
 859             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
 860
 861             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
 862             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
 863             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
 864
 865             /**************************
 866              * CALCULATE INTERACTIONS *
 867              **************************/
 868
 869             /* COULOMB ELECTROSTATICS */
 870             velec            = _mm_mul_pd(qq31,rinv31);
 871             felec            = _mm_mul_pd(velec,rinvsq31);
 872
 873             /* Update potential sum for this i atom from the interaction with this j atom. */
 874             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 875             velecsum         = _mm_add_pd(velecsum,velec);
 876
 877             fscal            = felec;
 878
 879             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 880
 881             /* Update vectorial force */
 882             fix3             = _mm_macc_pd(dx31,fscal,fix3);
 883             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
 884             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
 885
 886             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
 887             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
 888             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             /* COULOMB ELECTROSTATICS */
 895             velec            = _mm_mul_pd(qq32,rinv32);
 896             felec            = _mm_mul_pd(velec,rinvsq32);
 897
 898             /* Update potential sum for this i atom from the interaction with this j atom. */
 899             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 900             velecsum         = _mm_add_pd(velecsum,velec);
 901
 902             fscal            = felec;
 903
 904             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 905
 906             /* Update vectorial force */
 907             fix3             = _mm_macc_pd(dx32,fscal,fix3);
 908             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
 909             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
 910
 911             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
 912             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
 913             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             /* COULOMB ELECTROSTATICS */
 920             velec            = _mm_mul_pd(qq33,rinv33);
 921             felec            = _mm_mul_pd(velec,rinvsq33);
 922
 923             /* Update potential sum for this i atom from the interaction with this j atom. */
 924             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 925             velecsum         = _mm_add_pd(velecsum,velec);
 926
 927             fscal            = felec;
 928
 929             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 930
 931             /* Update vectorial force */
 932             fix3             = _mm_macc_pd(dx33,fscal,fix3);
 933             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
 934             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
 935
 936             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
 937             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
 938             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
 939
 940             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 941
 942             /* Inner loop uses 341 flops */
 943         }
 944
 945         /* End of innermost loop */
 946
 947         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 948                                               f+i_coord_offset,fshift+i_shift_offset);
 949
 950         ggid                        = gid[iidx];
 951         /* Update potential energies */
 952         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 953         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 954
 955         /* Increment number of inner iterations */
 956         inneriter                  += j_index_end - j_index_start;
 957
 958         /* Outer loop uses 26 flops */
 959     }
 960
 961     /* Increment number of outer iterations */
 962     outeriter        += nri;
 963
 964     /* Update outer/inner flops */
 965
 966     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*341);
 967 }
 968 /*
 969  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_double
 970  * Electrostatics interaction: Coulomb
 971  * VdW interaction:            CubicSplineTable
 972  * Geometry:                   Water4-Water4
 973  * Calculate force/pot:        Force
 974  */
 975 void
 976 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_128_fma_double
 977                     (t_nblist                    * gmx_restrict       nlist,
 978                      rvec                        * gmx_restrict          xx,
 979                      rvec                        * gmx_restrict          ff,
 980                      struct t_forcerec           * gmx_restrict          fr,
 981                      t_mdatoms                   * gmx_restrict     mdatoms,
 982                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 983                      t_nrnb                      * gmx_restrict        nrnb)
 984 {
 985     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 986      * just 0 for non-waters.
 987      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 988      * jnr indices corresponding to data put in the four positions in the SIMD register.
 989      */
 990     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 991     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 992     int              jnrA,jnrB;
 993     int              j_coord_offsetA,j_coord_offsetB;
 994     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 995     real             rcutoff_scalar;
 996     real             *shiftvec,*fshift,*x,*f;
 997     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 998     int              vdwioffset0;
 999     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1000     int              vdwioffset1;
1001     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1002     int              vdwioffset2;
1003     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1004     int              vdwioffset3;
1005     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1006     int              vdwjidx0A,vdwjidx0B;
1007     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1008     int              vdwjidx1A,vdwjidx1B;
1009     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1010     int              vdwjidx2A,vdwjidx2B;
1011     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1012     int              vdwjidx3A,vdwjidx3B;
1013     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1014     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1015     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1016     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1017     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1018     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1019     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1020     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1021     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1022     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1023     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1024     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1025     real             *charge;
1026     int              nvdwtype;
1027     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1028     int              *vdwtype;
1029     real             *vdwparam;
1030     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1031     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1032     __m128i          vfitab;
1033     __m128i          ifour       = _mm_set1_epi32(4);
1034     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1035     real             *vftab;
1036     __m128d          dummy_mask,cutoff_mask;
1037     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1038     __m128d          one     = _mm_set1_pd(1.0);
1039     __m128d          two     = _mm_set1_pd(2.0);
1040     x                = xx[0];
1041     f                = ff[0];
1042
1043     nri              = nlist->nri;
1044     iinr             = nlist->iinr;
1045     jindex           = nlist->jindex;
1046     jjnr             = nlist->jjnr;
1047     shiftidx         = nlist->shift;
1048     gid              = nlist->gid;
1049     shiftvec         = fr->shift_vec[0];
1050     fshift           = fr->fshift[0];
1051     facel            = _mm_set1_pd(fr->ic->epsfac);
1052     charge           = mdatoms->chargeA;
1053     nvdwtype         = fr->ntype;
1054     vdwparam         = fr->nbfp;
1055     vdwtype          = mdatoms->typeA;
1056
1057     vftab            = kernel_data->table_vdw->data;
1058     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1059
1060     /* Setup water-specific parameters */
1061     inr              = nlist->iinr[0];
1062     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1063     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1064     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1065     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1066
1067     jq1              = _mm_set1_pd(charge[inr+1]);
1068     jq2              = _mm_set1_pd(charge[inr+2]);
1069     jq3              = _mm_set1_pd(charge[inr+3]);
1070     vdwjidx0A        = 2*vdwtype[inr+0];
1071     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1072     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1073     qq11             = _mm_mul_pd(iq1,jq1);
1074     qq12             = _mm_mul_pd(iq1,jq2);
1075     qq13             = _mm_mul_pd(iq1,jq3);
1076     qq21             = _mm_mul_pd(iq2,jq1);
1077     qq22             = _mm_mul_pd(iq2,jq2);
1078     qq23             = _mm_mul_pd(iq2,jq3);
1079     qq31             = _mm_mul_pd(iq3,jq1);
1080     qq32             = _mm_mul_pd(iq3,jq2);
1081     qq33             = _mm_mul_pd(iq3,jq3);
1082
1083     /* Avoid stupid compiler warnings */
1084     jnrA = jnrB = 0;
1085     j_coord_offsetA = 0;
1086     j_coord_offsetB = 0;
1087
1088     outeriter        = 0;
1089     inneriter        = 0;
1090
1091     /* Start outer loop over neighborlists */
1092     for(iidx=0; iidx<nri; iidx++)
1093     {
1094         /* Load shift vector for this list */
1095         i_shift_offset   = DIM*shiftidx[iidx];
1096
1097         /* Load limits for loop over neighbors */
1098         j_index_start    = jindex[iidx];
1099         j_index_end      = jindex[iidx+1];
1100
1101         /* Get outer coordinate index */
1102         inr              = iinr[iidx];
1103         i_coord_offset   = DIM*inr;
1104
1105         /* Load i particle coords and add shift vector */
1106         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1107                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1108
1109         fix0             = _mm_setzero_pd();
1110         fiy0             = _mm_setzero_pd();
1111         fiz0             = _mm_setzero_pd();
1112         fix1             = _mm_setzero_pd();
1113         fiy1             = _mm_setzero_pd();
1114         fiz1             = _mm_setzero_pd();
1115         fix2             = _mm_setzero_pd();
1116         fiy2             = _mm_setzero_pd();
1117         fiz2             = _mm_setzero_pd();
1118         fix3             = _mm_setzero_pd();
1119         fiy3             = _mm_setzero_pd();
1120         fiz3             = _mm_setzero_pd();
1121
1122         /* Start inner kernel loop */
1123         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1124         {
1125
1126             /* Get j neighbor index, and coordinate index */
1127             jnrA             = jjnr[jidx];
1128             jnrB             = jjnr[jidx+1];
1129             j_coord_offsetA  = DIM*jnrA;
1130             j_coord_offsetB  = DIM*jnrB;
1131
1132             /* load j atom coordinates */
1133             gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1134                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1135                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1136
1137             /* Calculate displacement vector */
1138             dx00             = _mm_sub_pd(ix0,jx0);
1139             dy00             = _mm_sub_pd(iy0,jy0);
1140             dz00             = _mm_sub_pd(iz0,jz0);
1141             dx11             = _mm_sub_pd(ix1,jx1);
1142             dy11             = _mm_sub_pd(iy1,jy1);
1143             dz11             = _mm_sub_pd(iz1,jz1);
1144             dx12             = _mm_sub_pd(ix1,jx2);
1145             dy12             = _mm_sub_pd(iy1,jy2);
1146             dz12             = _mm_sub_pd(iz1,jz2);
1147             dx13             = _mm_sub_pd(ix1,jx3);
1148             dy13             = _mm_sub_pd(iy1,jy3);
1149             dz13             = _mm_sub_pd(iz1,jz3);
1150             dx21             = _mm_sub_pd(ix2,jx1);
1151             dy21             = _mm_sub_pd(iy2,jy1);
1152             dz21             = _mm_sub_pd(iz2,jz1);
1153             dx22             = _mm_sub_pd(ix2,jx2);
1154             dy22             = _mm_sub_pd(iy2,jy2);
1155             dz22             = _mm_sub_pd(iz2,jz2);
1156             dx23             = _mm_sub_pd(ix2,jx3);
1157             dy23             = _mm_sub_pd(iy2,jy3);
1158             dz23             = _mm_sub_pd(iz2,jz3);
1159             dx31             = _mm_sub_pd(ix3,jx1);
1160             dy31             = _mm_sub_pd(iy3,jy1);
1161             dz31             = _mm_sub_pd(iz3,jz1);
1162             dx32             = _mm_sub_pd(ix3,jx2);
1163             dy32             = _mm_sub_pd(iy3,jy2);
1164             dz32             = _mm_sub_pd(iz3,jz2);
1165             dx33             = _mm_sub_pd(ix3,jx3);
1166             dy33             = _mm_sub_pd(iy3,jy3);
1167             dz33             = _mm_sub_pd(iz3,jz3);
1168
1169             /* Calculate squared distance and things based on it */
1170             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1171             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1172             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1173             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1174             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1175             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1176             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1177             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1178             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1179             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1180
1181             rinv00           = avx128fma_invsqrt_d(rsq00);
1182             rinv11           = avx128fma_invsqrt_d(rsq11);
1183             rinv12           = avx128fma_invsqrt_d(rsq12);
1184             rinv13           = avx128fma_invsqrt_d(rsq13);
1185             rinv21           = avx128fma_invsqrt_d(rsq21);
1186             rinv22           = avx128fma_invsqrt_d(rsq22);
1187             rinv23           = avx128fma_invsqrt_d(rsq23);
1188             rinv31           = avx128fma_invsqrt_d(rsq31);
1189             rinv32           = avx128fma_invsqrt_d(rsq32);
1190             rinv33           = avx128fma_invsqrt_d(rsq33);
1191
1192             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1193             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1194             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1195             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1196             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1197             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1198             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1199             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1200             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1201
1202             fjx0             = _mm_setzero_pd();
1203             fjy0             = _mm_setzero_pd();
1204             fjz0             = _mm_setzero_pd();
1205             fjx1             = _mm_setzero_pd();
1206             fjy1             = _mm_setzero_pd();
1207             fjz1             = _mm_setzero_pd();
1208             fjx2             = _mm_setzero_pd();
1209             fjy2             = _mm_setzero_pd();
1210             fjz2             = _mm_setzero_pd();
1211             fjx3             = _mm_setzero_pd();
1212             fjy3             = _mm_setzero_pd();
1213             fjz3             = _mm_setzero_pd();
1214
1215             /**************************
1216              * CALCULATE INTERACTIONS *
1217              **************************/
1218
1219             r00              = _mm_mul_pd(rsq00,rinv00);
1220
1221             /* Calculate table index by multiplying r with table scale and truncate to integer */
1222             rt               = _mm_mul_pd(r00,vftabscale);
1223             vfitab           = _mm_cvttpd_epi32(rt);
1224 #ifdef __XOP__
1225             vfeps            = _mm_frcz_pd(rt);
1226 #else
1227             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1228 #endif
1229             twovfeps         = _mm_add_pd(vfeps,vfeps);
1230             vfitab           = _mm_slli_epi32(vfitab,3);
1231
1232             /* CUBIC SPLINE TABLE DISPERSION */
1233             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1234             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1235             GMX_MM_TRANSPOSE2_PD(Y,F);
1236             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1237             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1238             GMX_MM_TRANSPOSE2_PD(G,H);
1239             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1240             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1241             fvdw6            = _mm_mul_pd(c6_00,FF);
1242
1243             /* CUBIC SPLINE TABLE REPULSION */
1244             vfitab           = _mm_add_epi32(vfitab,ifour);
1245             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1246             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1247             GMX_MM_TRANSPOSE2_PD(Y,F);
1248             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1249             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1250             GMX_MM_TRANSPOSE2_PD(G,H);
1251             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1252             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1253             fvdw12           = _mm_mul_pd(c12_00,FF);
1254             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1255
1256             fscal            = fvdw;
1257
1258             /* Update vectorial force */
1259             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1260             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1261             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1262
1263             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1264             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1265             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1266
1267             /**************************
1268              * CALCULATE INTERACTIONS *
1269              **************************/
1270
1271             /* COULOMB ELECTROSTATICS */
1272             velec            = _mm_mul_pd(qq11,rinv11);
1273             felec            = _mm_mul_pd(velec,rinvsq11);
1274
1275             fscal            = felec;
1276
1277             /* Update vectorial force */
1278             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1279             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1280             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1281
1282             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1283             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1284             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1285
1286             /**************************
1287              * CALCULATE INTERACTIONS *
1288              **************************/
1289
1290             /* COULOMB ELECTROSTATICS */
1291             velec            = _mm_mul_pd(qq12,rinv12);
1292             felec            = _mm_mul_pd(velec,rinvsq12);
1293
1294             fscal            = felec;
1295
1296             /* Update vectorial force */
1297             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1298             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1299             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1300
1301             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1302             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1303             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1304
1305             /**************************
1306              * CALCULATE INTERACTIONS *
1307              **************************/
1308
1309             /* COULOMB ELECTROSTATICS */
1310             velec            = _mm_mul_pd(qq13,rinv13);
1311             felec            = _mm_mul_pd(velec,rinvsq13);
1312
1313             fscal            = felec;
1314
1315             /* Update vectorial force */
1316             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1317             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1318             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1319
1320             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1321             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1322             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1323
1324             /**************************
1325              * CALCULATE INTERACTIONS *
1326              **************************/
1327
1328             /* COULOMB ELECTROSTATICS */
1329             velec            = _mm_mul_pd(qq21,rinv21);
1330             felec            = _mm_mul_pd(velec,rinvsq21);
1331
1332             fscal            = felec;
1333
1334             /* Update vectorial force */
1335             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1336             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1337             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1338
1339             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1340             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1341             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1342
1343             /**************************
1344              * CALCULATE INTERACTIONS *
1345              **************************/
1346
1347             /* COULOMB ELECTROSTATICS */
1348             velec            = _mm_mul_pd(qq22,rinv22);
1349             felec            = _mm_mul_pd(velec,rinvsq22);
1350
1351             fscal            = felec;
1352
1353             /* Update vectorial force */
1354             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1355             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1356             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1357
1358             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1359             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1360             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1361
1362             /**************************
1363              * CALCULATE INTERACTIONS *
1364              **************************/
1365
1366             /* COULOMB ELECTROSTATICS */
1367             velec            = _mm_mul_pd(qq23,rinv23);
1368             felec            = _mm_mul_pd(velec,rinvsq23);
1369
1370             fscal            = felec;
1371
1372             /* Update vectorial force */
1373             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1374             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1375             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1376
1377             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1378             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1379             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1380
1381             /**************************
1382              * CALCULATE INTERACTIONS *
1383              **************************/
1384
1385             /* COULOMB ELECTROSTATICS */
1386             velec            = _mm_mul_pd(qq31,rinv31);
1387             felec            = _mm_mul_pd(velec,rinvsq31);
1388
1389             fscal            = felec;
1390
1391             /* Update vectorial force */
1392             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1393             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1394             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1395
1396             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1397             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1398             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1399
1400             /**************************
1401              * CALCULATE INTERACTIONS *
1402              **************************/
1403
1404             /* COULOMB ELECTROSTATICS */
1405             velec            = _mm_mul_pd(qq32,rinv32);
1406             felec            = _mm_mul_pd(velec,rinvsq32);
1407
1408             fscal            = felec;
1409
1410             /* Update vectorial force */
1411             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1412             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1413             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1414
1415             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1416             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1417             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1418
1419             /**************************
1420              * CALCULATE INTERACTIONS *
1421              **************************/
1422
1423             /* COULOMB ELECTROSTATICS */
1424             velec            = _mm_mul_pd(qq33,rinv33);
1425             felec            = _mm_mul_pd(velec,rinvsq33);
1426
1427             fscal            = felec;
1428
1429             /* Update vectorial force */
1430             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1431             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1432             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1433
1434             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1435             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1436             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1437
1438             gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1439
1440             /* Inner loop uses 324 flops */
1441         }
1442
1443         if(jidx<j_index_end)
1444         {
1445
1446             jnrA             = jjnr[jidx];
1447             j_coord_offsetA  = DIM*jnrA;
1448
1449             /* load j atom coordinates */
1450             gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1451                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1452                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1453
1454             /* Calculate displacement vector */
1455             dx00             = _mm_sub_pd(ix0,jx0);
1456             dy00             = _mm_sub_pd(iy0,jy0);
1457             dz00             = _mm_sub_pd(iz0,jz0);
1458             dx11             = _mm_sub_pd(ix1,jx1);
1459             dy11             = _mm_sub_pd(iy1,jy1);
1460             dz11             = _mm_sub_pd(iz1,jz1);
1461             dx12             = _mm_sub_pd(ix1,jx2);
1462             dy12             = _mm_sub_pd(iy1,jy2);
1463             dz12             = _mm_sub_pd(iz1,jz2);
1464             dx13             = _mm_sub_pd(ix1,jx3);
1465             dy13             = _mm_sub_pd(iy1,jy3);
1466             dz13             = _mm_sub_pd(iz1,jz3);
1467             dx21             = _mm_sub_pd(ix2,jx1);
1468             dy21             = _mm_sub_pd(iy2,jy1);
1469             dz21             = _mm_sub_pd(iz2,jz1);
1470             dx22             = _mm_sub_pd(ix2,jx2);
1471             dy22             = _mm_sub_pd(iy2,jy2);
1472             dz22             = _mm_sub_pd(iz2,jz2);
1473             dx23             = _mm_sub_pd(ix2,jx3);
1474             dy23             = _mm_sub_pd(iy2,jy3);
1475             dz23             = _mm_sub_pd(iz2,jz3);
1476             dx31             = _mm_sub_pd(ix3,jx1);
1477             dy31             = _mm_sub_pd(iy3,jy1);
1478             dz31             = _mm_sub_pd(iz3,jz1);
1479             dx32             = _mm_sub_pd(ix3,jx2);
1480             dy32             = _mm_sub_pd(iy3,jy2);
1481             dz32             = _mm_sub_pd(iz3,jz2);
1482             dx33             = _mm_sub_pd(ix3,jx3);
1483             dy33             = _mm_sub_pd(iy3,jy3);
1484             dz33             = _mm_sub_pd(iz3,jz3);
1485
1486             /* Calculate squared distance and things based on it */
1487             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1488             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1489             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1490             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1491             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1492             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1493             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1494             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1495             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1496             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1497
1498             rinv00           = avx128fma_invsqrt_d(rsq00);
1499             rinv11           = avx128fma_invsqrt_d(rsq11);
1500             rinv12           = avx128fma_invsqrt_d(rsq12);
1501             rinv13           = avx128fma_invsqrt_d(rsq13);
1502             rinv21           = avx128fma_invsqrt_d(rsq21);
1503             rinv22           = avx128fma_invsqrt_d(rsq22);
1504             rinv23           = avx128fma_invsqrt_d(rsq23);
1505             rinv31           = avx128fma_invsqrt_d(rsq31);
1506             rinv32           = avx128fma_invsqrt_d(rsq32);
1507             rinv33           = avx128fma_invsqrt_d(rsq33);
1508
1509             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1510             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1511             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1512             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1513             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1514             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1515             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1516             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1517             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1518
1519             fjx0             = _mm_setzero_pd();
1520             fjy0             = _mm_setzero_pd();
1521             fjz0             = _mm_setzero_pd();
1522             fjx1             = _mm_setzero_pd();
1523             fjy1             = _mm_setzero_pd();
1524             fjz1             = _mm_setzero_pd();
1525             fjx2             = _mm_setzero_pd();
1526             fjy2             = _mm_setzero_pd();
1527             fjz2             = _mm_setzero_pd();
1528             fjx3             = _mm_setzero_pd();
1529             fjy3             = _mm_setzero_pd();
1530             fjz3             = _mm_setzero_pd();
1531
1532             /**************************
1533              * CALCULATE INTERACTIONS *
1534              **************************/
1535
1536             r00              = _mm_mul_pd(rsq00,rinv00);
1537
1538             /* Calculate table index by multiplying r with table scale and truncate to integer */
1539             rt               = _mm_mul_pd(r00,vftabscale);
1540             vfitab           = _mm_cvttpd_epi32(rt);
1541 #ifdef __XOP__
1542             vfeps            = _mm_frcz_pd(rt);
1543 #else
1544             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1545 #endif
1546             twovfeps         = _mm_add_pd(vfeps,vfeps);
1547             vfitab           = _mm_slli_epi32(vfitab,3);
1548
1549             /* CUBIC SPLINE TABLE DISPERSION */
1550             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1551             F                = _mm_setzero_pd();
1552             GMX_MM_TRANSPOSE2_PD(Y,F);
1553             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1554             H                = _mm_setzero_pd();
1555             GMX_MM_TRANSPOSE2_PD(G,H);
1556             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1557             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1558             fvdw6            = _mm_mul_pd(c6_00,FF);
1559
1560             /* CUBIC SPLINE TABLE REPULSION */
1561             vfitab           = _mm_add_epi32(vfitab,ifour);
1562             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1563             F                = _mm_setzero_pd();
1564             GMX_MM_TRANSPOSE2_PD(Y,F);
1565             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1566             H                = _mm_setzero_pd();
1567             GMX_MM_TRANSPOSE2_PD(G,H);
1568             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1569             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1570             fvdw12           = _mm_mul_pd(c12_00,FF);
1571             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1572
1573             fscal            = fvdw;
1574
1575             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1576
1577             /* Update vectorial force */
1578             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1579             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1580             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1581
1582             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1583             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1584             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1585
1586             /**************************
1587              * CALCULATE INTERACTIONS *
1588              **************************/
1589
1590             /* COULOMB ELECTROSTATICS */
1591             velec            = _mm_mul_pd(qq11,rinv11);
1592             felec            = _mm_mul_pd(velec,rinvsq11);
1593
1594             fscal            = felec;
1595
1596             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1597
1598             /* Update vectorial force */
1599             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1600             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1601             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1602
1603             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1604             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1605             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1606
1607             /**************************
1608              * CALCULATE INTERACTIONS *
1609              **************************/
1610
1611             /* COULOMB ELECTROSTATICS */
1612             velec            = _mm_mul_pd(qq12,rinv12);
1613             felec            = _mm_mul_pd(velec,rinvsq12);
1614
1615             fscal            = felec;
1616
1617             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1618
1619             /* Update vectorial force */
1620             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1621             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1622             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1623
1624             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1625             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1626             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1627
1628             /**************************
1629              * CALCULATE INTERACTIONS *
1630              **************************/
1631
1632             /* COULOMB ELECTROSTATICS */
1633             velec            = _mm_mul_pd(qq13,rinv13);
1634             felec            = _mm_mul_pd(velec,rinvsq13);
1635
1636             fscal            = felec;
1637
1638             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1639
1640             /* Update vectorial force */
1641             fix1             = _mm_macc_pd(dx13,fscal,fix1);
1642             fiy1             = _mm_macc_pd(dy13,fscal,fiy1);
1643             fiz1             = _mm_macc_pd(dz13,fscal,fiz1);
1644
1645             fjx3             = _mm_macc_pd(dx13,fscal,fjx3);
1646             fjy3             = _mm_macc_pd(dy13,fscal,fjy3);
1647             fjz3             = _mm_macc_pd(dz13,fscal,fjz3);
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             /* COULOMB ELECTROSTATICS */
1654             velec            = _mm_mul_pd(qq21,rinv21);
1655             felec            = _mm_mul_pd(velec,rinvsq21);
1656
1657             fscal            = felec;
1658
1659             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1660
1661             /* Update vectorial force */
1662             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1663             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1664             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1665
1666             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1667             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1668             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1669
1670             /**************************
1671              * CALCULATE INTERACTIONS *
1672              **************************/
1673
1674             /* COULOMB ELECTROSTATICS */
1675             velec            = _mm_mul_pd(qq22,rinv22);
1676             felec            = _mm_mul_pd(velec,rinvsq22);
1677
1678             fscal            = felec;
1679
1680             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1681
1682             /* Update vectorial force */
1683             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1684             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1685             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1686
1687             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1688             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1689             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1690
1691             /**************************
1692              * CALCULATE INTERACTIONS *
1693              **************************/
1694
1695             /* COULOMB ELECTROSTATICS */
1696             velec            = _mm_mul_pd(qq23,rinv23);
1697             felec            = _mm_mul_pd(velec,rinvsq23);
1698
1699             fscal            = felec;
1700
1701             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1702
1703             /* Update vectorial force */
1704             fix2             = _mm_macc_pd(dx23,fscal,fix2);
1705             fiy2             = _mm_macc_pd(dy23,fscal,fiy2);
1706             fiz2             = _mm_macc_pd(dz23,fscal,fiz2);
1707
1708             fjx3             = _mm_macc_pd(dx23,fscal,fjx3);
1709             fjy3             = _mm_macc_pd(dy23,fscal,fjy3);
1710             fjz3             = _mm_macc_pd(dz23,fscal,fjz3);
1711
1712             /**************************
1713              * CALCULATE INTERACTIONS *
1714              **************************/
1715
1716             /* COULOMB ELECTROSTATICS */
1717             velec            = _mm_mul_pd(qq31,rinv31);
1718             felec            = _mm_mul_pd(velec,rinvsq31);
1719
1720             fscal            = felec;
1721
1722             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1723
1724             /* Update vectorial force */
1725             fix3             = _mm_macc_pd(dx31,fscal,fix3);
1726             fiy3             = _mm_macc_pd(dy31,fscal,fiy3);
1727             fiz3             = _mm_macc_pd(dz31,fscal,fiz3);
1728
1729             fjx1             = _mm_macc_pd(dx31,fscal,fjx1);
1730             fjy1             = _mm_macc_pd(dy31,fscal,fjy1);
1731             fjz1             = _mm_macc_pd(dz31,fscal,fjz1);
1732
1733             /**************************
1734              * CALCULATE INTERACTIONS *
1735              **************************/
1736
1737             /* COULOMB ELECTROSTATICS */
1738             velec            = _mm_mul_pd(qq32,rinv32);
1739             felec            = _mm_mul_pd(velec,rinvsq32);
1740
1741             fscal            = felec;
1742
1743             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1744
1745             /* Update vectorial force */
1746             fix3             = _mm_macc_pd(dx32,fscal,fix3);
1747             fiy3             = _mm_macc_pd(dy32,fscal,fiy3);
1748             fiz3             = _mm_macc_pd(dz32,fscal,fiz3);
1749
1750             fjx2             = _mm_macc_pd(dx32,fscal,fjx2);
1751             fjy2             = _mm_macc_pd(dy32,fscal,fjy2);
1752             fjz2             = _mm_macc_pd(dz32,fscal,fjz2);
1753
1754             /**************************
1755              * CALCULATE INTERACTIONS *
1756              **************************/
1757
1758             /* COULOMB ELECTROSTATICS */
1759             velec            = _mm_mul_pd(qq33,rinv33);
1760             felec            = _mm_mul_pd(velec,rinvsq33);
1761
1762             fscal            = felec;
1763
1764             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1765
1766             /* Update vectorial force */
1767             fix3             = _mm_macc_pd(dx33,fscal,fix3);
1768             fiy3             = _mm_macc_pd(dy33,fscal,fiy3);
1769             fiz3             = _mm_macc_pd(dz33,fscal,fiz3);
1770
1771             fjx3             = _mm_macc_pd(dx33,fscal,fjx3);
1772             fjy3             = _mm_macc_pd(dy33,fscal,fjy3);
1773             fjz3             = _mm_macc_pd(dz33,fscal,fjz3);
1774
1775             gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1776
1777             /* Inner loop uses 324 flops */
1778         }
1779
1780         /* End of innermost loop */
1781
1782         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1783                                               f+i_coord_offset,fshift+i_shift_offset);
1784
1785         /* Increment number of inner iterations */
1786         inneriter                  += j_index_end - j_index_start;
1787
1788         /* Outer loop uses 24 flops */
1789     }
1790
1791     /* Increment number of outer iterations */
1792     outeriter        += nri;
1793
1794     /* Update outer/inner flops */
1795
1796     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*324);
1797 }