src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_128_fma_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,twovfeps;
 114     real             *vftab;
 115     __m128d          dummy_mask,cutoff_mask;
 116     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 117     __m128d          one     = _mm_set1_pd(1.0);
 118     __m128d          two     = _mm_set1_pd(2.0);
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = _mm_set1_pd(fr->epsfac);
 131     charge           = mdatoms->chargeA;
 132     krf              = _mm_set1_pd(fr->ic->k_rf);
 133     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 134     crf              = _mm_set1_pd(fr->ic->c_rf);
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     vftab            = kernel_data->table_vdw->data;
 140     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 145     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 146     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 147     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149     jq0              = _mm_set1_pd(charge[inr+0]);
 150     jq1              = _mm_set1_pd(charge[inr+1]);
 151     jq2              = _mm_set1_pd(charge[inr+2]);
 152     vdwjidx0A        = 2*vdwtype[inr+0];
 153     qq00             = _mm_mul_pd(iq0,jq0);
 154     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq01             = _mm_mul_pd(iq0,jq1);
 157     qq02             = _mm_mul_pd(iq0,jq2);
 158     qq10             = _mm_mul_pd(iq1,jq0);
 159     qq11             = _mm_mul_pd(iq1,jq1);
 160     qq12             = _mm_mul_pd(iq1,jq2);
 161     qq20             = _mm_mul_pd(iq2,jq0);
 162     qq21             = _mm_mul_pd(iq2,jq1);
 163     qq22             = _mm_mul_pd(iq2,jq2);
 164
 165     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 166     rcutoff_scalar   = fr->rcoulomb;
 167     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 168     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 169
 170     /* Avoid stupid compiler warnings */
 171     jnrA = jnrB = 0;
 172     j_coord_offsetA = 0;
 173     j_coord_offsetB = 0;
 174
 175     outeriter        = 0;
 176     inneriter        = 0;
 177
 178     /* Start outer loop over neighborlists */
 179     for(iidx=0; iidx<nri; iidx++)
 180     {
 181         /* Load shift vector for this list */
 182         i_shift_offset   = DIM*shiftidx[iidx];
 183
 184         /* Load limits for loop over neighbors */
 185         j_index_start    = jindex[iidx];
 186         j_index_end      = jindex[iidx+1];
 187
 188         /* Get outer coordinate index */
 189         inr              = iinr[iidx];
 190         i_coord_offset   = DIM*inr;
 191
 192         /* Load i particle coords and add shift vector */
 193         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 194                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 195
 196         fix0             = _mm_setzero_pd();
 197         fiy0             = _mm_setzero_pd();
 198         fiz0             = _mm_setzero_pd();
 199         fix1             = _mm_setzero_pd();
 200         fiy1             = _mm_setzero_pd();
 201         fiz1             = _mm_setzero_pd();
 202         fix2             = _mm_setzero_pd();
 203         fiy2             = _mm_setzero_pd();
 204         fiz2             = _mm_setzero_pd();
 205
 206         /* Reset potential sums */
 207         velecsum         = _mm_setzero_pd();
 208         vvdwsum          = _mm_setzero_pd();
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 212         {
 213
 214             /* Get j neighbor index, and coordinate index */
 215             jnrA             = jjnr[jidx];
 216             jnrB             = jjnr[jidx+1];
 217             j_coord_offsetA  = DIM*jnrA;
 218             j_coord_offsetB  = DIM*jnrB;
 219
 220             /* load j atom coordinates */
 221             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 222                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 223
 224             /* Calculate displacement vector */
 225             dx00             = _mm_sub_pd(ix0,jx0);
 226             dy00             = _mm_sub_pd(iy0,jy0);
 227             dz00             = _mm_sub_pd(iz0,jz0);
 228             dx01             = _mm_sub_pd(ix0,jx1);
 229             dy01             = _mm_sub_pd(iy0,jy1);
 230             dz01             = _mm_sub_pd(iz0,jz1);
 231             dx02             = _mm_sub_pd(ix0,jx2);
 232             dy02             = _mm_sub_pd(iy0,jy2);
 233             dz02             = _mm_sub_pd(iz0,jz2);
 234             dx10             = _mm_sub_pd(ix1,jx0);
 235             dy10             = _mm_sub_pd(iy1,jy0);
 236             dz10             = _mm_sub_pd(iz1,jz0);
 237             dx11             = _mm_sub_pd(ix1,jx1);
 238             dy11             = _mm_sub_pd(iy1,jy1);
 239             dz11             = _mm_sub_pd(iz1,jz1);
 240             dx12             = _mm_sub_pd(ix1,jx2);
 241             dy12             = _mm_sub_pd(iy1,jy2);
 242             dz12             = _mm_sub_pd(iz1,jz2);
 243             dx20             = _mm_sub_pd(ix2,jx0);
 244             dy20             = _mm_sub_pd(iy2,jy0);
 245             dz20             = _mm_sub_pd(iz2,jz0);
 246             dx21             = _mm_sub_pd(ix2,jx1);
 247             dy21             = _mm_sub_pd(iy2,jy1);
 248             dz21             = _mm_sub_pd(iz2,jz1);
 249             dx22             = _mm_sub_pd(ix2,jx2);
 250             dy22             = _mm_sub_pd(iy2,jy2);
 251             dz22             = _mm_sub_pd(iz2,jz2);
 252
 253             /* Calculate squared distance and things based on it */
 254             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 255             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 256             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 257             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 258             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 259             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 260             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 261             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 262             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 263
 264             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 265             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 266             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 267             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 268             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 269             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 270             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 271             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 272             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 273
 274             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 275             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 276             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 277             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 278             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 279             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 280             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 281             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 282             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 283
 284             fjx0             = _mm_setzero_pd();
 285             fjy0             = _mm_setzero_pd();
 286             fjz0             = _mm_setzero_pd();
 287             fjx1             = _mm_setzero_pd();
 288             fjy1             = _mm_setzero_pd();
 289             fjz1             = _mm_setzero_pd();
 290             fjx2             = _mm_setzero_pd();
 291             fjy2             = _mm_setzero_pd();
 292             fjz2             = _mm_setzero_pd();
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             if (gmx_mm_any_lt(rsq00,rcutoff2))
 299             {
 300
 301             r00              = _mm_mul_pd(rsq00,rinv00);
 302
 303             /* Calculate table index by multiplying r with table scale and truncate to integer */
 304             rt               = _mm_mul_pd(r00,vftabscale);
 305             vfitab           = _mm_cvttpd_epi32(rt);
 306 #ifdef __XOP__
 307             vfeps            = _mm_frcz_pd(rt);
 308 #else
 309             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 310 #endif
 311             twovfeps         = _mm_add_pd(vfeps,vfeps);
 312             vfitab           = _mm_slli_epi32(vfitab,3);
 313
 314             /* REACTION-FIELD ELECTROSTATICS */
 315             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 316             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 317
 318             /* CUBIC SPLINE TABLE DISPERSION */
 319             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 320             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 321             GMX_MM_TRANSPOSE2_PD(Y,F);
 322             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 323             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 324             GMX_MM_TRANSPOSE2_PD(G,H);
 325             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 326             VV               = _mm_macc_pd(vfeps,Fp,Y);
 327             vvdw6            = _mm_mul_pd(c6_00,VV);
 328             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 329             fvdw6            = _mm_mul_pd(c6_00,FF);
 330
 331             /* CUBIC SPLINE TABLE REPULSION */
 332             vfitab           = _mm_add_epi32(vfitab,ifour);
 333             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 334             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 335             GMX_MM_TRANSPOSE2_PD(Y,F);
 336             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 337             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 338             GMX_MM_TRANSPOSE2_PD(G,H);
 339             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 340             VV               = _mm_macc_pd(vfeps,Fp,Y);
 341             vvdw12           = _mm_mul_pd(c12_00,VV);
 342             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 343             fvdw12           = _mm_mul_pd(c12_00,FF);
 344             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 345             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 346
 347             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velec            = _mm_and_pd(velec,cutoff_mask);
 351             velecsum         = _mm_add_pd(velecsum,velec);
 352             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 353             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 354
 355             fscal            = _mm_add_pd(felec,fvdw);
 356
 357             fscal            = _mm_and_pd(fscal,cutoff_mask);
 358
 359             /* Update vectorial force */
 360             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 361             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 362             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 363
 364             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 365             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 366             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 367
 368             }
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             if (gmx_mm_any_lt(rsq01,rcutoff2))
 375             {
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
 379             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
 380
 381             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velec            = _mm_and_pd(velec,cutoff_mask);
 385             velecsum         = _mm_add_pd(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             fscal            = _mm_and_pd(fscal,cutoff_mask);
 390
 391             /* Update vectorial force */
 392             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 393             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 394             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 395
 396             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 397             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 398             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 399
 400             }
 401
 402             /**************************
 403              * CALCULATE INTERACTIONS *
 404              **************************/
 405
 406             if (gmx_mm_any_lt(rsq02,rcutoff2))
 407             {
 408
 409             /* REACTION-FIELD ELECTROSTATICS */
 410             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
 411             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
 412
 413             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velec            = _mm_and_pd(velec,cutoff_mask);
 417             velecsum         = _mm_add_pd(velecsum,velec);
 418
 419             fscal            = felec;
 420
 421             fscal            = _mm_and_pd(fscal,cutoff_mask);
 422
 423             /* Update vectorial force */
 424             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 425             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 426             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 427
 428             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 429             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 430             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 431
 432             }
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             if (gmx_mm_any_lt(rsq10,rcutoff2))
 439             {
 440
 441             /* REACTION-FIELD ELECTROSTATICS */
 442             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 443             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 444
 445             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             velec            = _mm_and_pd(velec,cutoff_mask);
 449             velecsum         = _mm_add_pd(velecsum,velec);
 450
 451             fscal            = felec;
 452
 453             fscal            = _mm_and_pd(fscal,cutoff_mask);
 454
 455             /* Update vectorial force */
 456             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 457             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 458             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 459
 460             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 461             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 462             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 463
 464             }
 465
 466             /**************************
 467              * CALCULATE INTERACTIONS *
 468              **************************/
 469
 470             if (gmx_mm_any_lt(rsq11,rcutoff2))
 471             {
 472
 473             /* REACTION-FIELD ELECTROSTATICS */
 474             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 475             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 476
 477             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 478
 479             /* Update potential sum for this i atom from the interaction with this j atom. */
 480             velec            = _mm_and_pd(velec,cutoff_mask);
 481             velecsum         = _mm_add_pd(velecsum,velec);
 482
 483             fscal            = felec;
 484
 485             fscal            = _mm_and_pd(fscal,cutoff_mask);
 486
 487             /* Update vectorial force */
 488             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 489             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 490             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 491
 492             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 493             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 494             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 495
 496             }
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             if (gmx_mm_any_lt(rsq12,rcutoff2))
 503             {
 504
 505             /* REACTION-FIELD ELECTROSTATICS */
 506             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 507             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 508
 509             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 510
 511             /* Update potential sum for this i atom from the interaction with this j atom. */
 512             velec            = _mm_and_pd(velec,cutoff_mask);
 513             velecsum         = _mm_add_pd(velecsum,velec);
 514
 515             fscal            = felec;
 516
 517             fscal            = _mm_and_pd(fscal,cutoff_mask);
 518
 519             /* Update vectorial force */
 520             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 521             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 522             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 523
 524             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 525             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 526             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 527
 528             }
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             if (gmx_mm_any_lt(rsq20,rcutoff2))
 535             {
 536
 537             /* REACTION-FIELD ELECTROSTATICS */
 538             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 539             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 540
 541             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 542
 543             /* Update potential sum for this i atom from the interaction with this j atom. */
 544             velec            = _mm_and_pd(velec,cutoff_mask);
 545             velecsum         = _mm_add_pd(velecsum,velec);
 546
 547             fscal            = felec;
 548
 549             fscal            = _mm_and_pd(fscal,cutoff_mask);
 550
 551             /* Update vectorial force */
 552             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 553             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 554             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 555
 556             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 557             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 558             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 559
 560             }
 561
 562             /**************************
 563              * CALCULATE INTERACTIONS *
 564              **************************/
 565
 566             if (gmx_mm_any_lt(rsq21,rcutoff2))
 567             {
 568
 569             /* REACTION-FIELD ELECTROSTATICS */
 570             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 571             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 572
 573             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velec            = _mm_and_pd(velec,cutoff_mask);
 577             velecsum         = _mm_add_pd(velecsum,velec);
 578
 579             fscal            = felec;
 580
 581             fscal            = _mm_and_pd(fscal,cutoff_mask);
 582
 583             /* Update vectorial force */
 584             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 585             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 586             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 587
 588             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 589             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 590             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 591
 592             }
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             if (gmx_mm_any_lt(rsq22,rcutoff2))
 599             {
 600
 601             /* REACTION-FIELD ELECTROSTATICS */
 602             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 603             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 604
 605             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 606
 607             /* Update potential sum for this i atom from the interaction with this j atom. */
 608             velec            = _mm_and_pd(velec,cutoff_mask);
 609             velecsum         = _mm_add_pd(velecsum,velec);
 610
 611             fscal            = felec;
 612
 613             fscal            = _mm_and_pd(fscal,cutoff_mask);
 614
 615             /* Update vectorial force */
 616             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 617             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 618             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 619
 620             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 621             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 622             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 623
 624             }
 625
 626             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 627
 628             /* Inner loop uses 387 flops */
 629         }
 630
 631         if(jidx<j_index_end)
 632         {
 633
 634             jnrA             = jjnr[jidx];
 635             j_coord_offsetA  = DIM*jnrA;
 636
 637             /* load j atom coordinates */
 638             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 639                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 640
 641             /* Calculate displacement vector */
 642             dx00             = _mm_sub_pd(ix0,jx0);
 643             dy00             = _mm_sub_pd(iy0,jy0);
 644             dz00             = _mm_sub_pd(iz0,jz0);
 645             dx01             = _mm_sub_pd(ix0,jx1);
 646             dy01             = _mm_sub_pd(iy0,jy1);
 647             dz01             = _mm_sub_pd(iz0,jz1);
 648             dx02             = _mm_sub_pd(ix0,jx2);
 649             dy02             = _mm_sub_pd(iy0,jy2);
 650             dz02             = _mm_sub_pd(iz0,jz2);
 651             dx10             = _mm_sub_pd(ix1,jx0);
 652             dy10             = _mm_sub_pd(iy1,jy0);
 653             dz10             = _mm_sub_pd(iz1,jz0);
 654             dx11             = _mm_sub_pd(ix1,jx1);
 655             dy11             = _mm_sub_pd(iy1,jy1);
 656             dz11             = _mm_sub_pd(iz1,jz1);
 657             dx12             = _mm_sub_pd(ix1,jx2);
 658             dy12             = _mm_sub_pd(iy1,jy2);
 659             dz12             = _mm_sub_pd(iz1,jz2);
 660             dx20             = _mm_sub_pd(ix2,jx0);
 661             dy20             = _mm_sub_pd(iy2,jy0);
 662             dz20             = _mm_sub_pd(iz2,jz0);
 663             dx21             = _mm_sub_pd(ix2,jx1);
 664             dy21             = _mm_sub_pd(iy2,jy1);
 665             dz21             = _mm_sub_pd(iz2,jz1);
 666             dx22             = _mm_sub_pd(ix2,jx2);
 667             dy22             = _mm_sub_pd(iy2,jy2);
 668             dz22             = _mm_sub_pd(iz2,jz2);
 669
 670             /* Calculate squared distance and things based on it */
 671             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 672             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 673             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 674             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 675             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 676             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 677             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 678             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 679             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 680
 681             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 682             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 683             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 684             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 685             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 686             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 687             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 688             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 689             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 690
 691             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 692             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 693             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 694             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 695             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 696             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 697             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 698             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 699             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 700
 701             fjx0             = _mm_setzero_pd();
 702             fjy0             = _mm_setzero_pd();
 703             fjz0             = _mm_setzero_pd();
 704             fjx1             = _mm_setzero_pd();
 705             fjy1             = _mm_setzero_pd();
 706             fjz1             = _mm_setzero_pd();
 707             fjx2             = _mm_setzero_pd();
 708             fjy2             = _mm_setzero_pd();
 709             fjz2             = _mm_setzero_pd();
 710
 711             /**************************
 712              * CALCULATE INTERACTIONS *
 713              **************************/
 714
 715             if (gmx_mm_any_lt(rsq00,rcutoff2))
 716             {
 717
 718             r00              = _mm_mul_pd(rsq00,rinv00);
 719
 720             /* Calculate table index by multiplying r with table scale and truncate to integer */
 721             rt               = _mm_mul_pd(r00,vftabscale);
 722             vfitab           = _mm_cvttpd_epi32(rt);
 723 #ifdef __XOP__
 724             vfeps            = _mm_frcz_pd(rt);
 725 #else
 726             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 727 #endif
 728             twovfeps         = _mm_add_pd(vfeps,vfeps);
 729             vfitab           = _mm_slli_epi32(vfitab,3);
 730
 731             /* REACTION-FIELD ELECTROSTATICS */
 732             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 733             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 734
 735             /* CUBIC SPLINE TABLE DISPERSION */
 736             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 737             F                = _mm_setzero_pd();
 738             GMX_MM_TRANSPOSE2_PD(Y,F);
 739             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 740             H                = _mm_setzero_pd();
 741             GMX_MM_TRANSPOSE2_PD(G,H);
 742             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 743             VV               = _mm_macc_pd(vfeps,Fp,Y);
 744             vvdw6            = _mm_mul_pd(c6_00,VV);
 745             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 746             fvdw6            = _mm_mul_pd(c6_00,FF);
 747
 748             /* CUBIC SPLINE TABLE REPULSION */
 749             vfitab           = _mm_add_epi32(vfitab,ifour);
 750             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 751             F                = _mm_setzero_pd();
 752             GMX_MM_TRANSPOSE2_PD(Y,F);
 753             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 754             H                = _mm_setzero_pd();
 755             GMX_MM_TRANSPOSE2_PD(G,H);
 756             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 757             VV               = _mm_macc_pd(vfeps,Fp,Y);
 758             vvdw12           = _mm_mul_pd(c12_00,VV);
 759             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 760             fvdw12           = _mm_mul_pd(c12_00,FF);
 761             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 762             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 763
 764             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 765
 766             /* Update potential sum for this i atom from the interaction with this j atom. */
 767             velec            = _mm_and_pd(velec,cutoff_mask);
 768             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 769             velecsum         = _mm_add_pd(velecsum,velec);
 770             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 771             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 772             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 773
 774             fscal            = _mm_add_pd(felec,fvdw);
 775
 776             fscal            = _mm_and_pd(fscal,cutoff_mask);
 777
 778             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 779
 780             /* Update vectorial force */
 781             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 782             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 783             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 784
 785             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 786             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 787             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 788
 789             }
 790
 791             /**************************
 792              * CALCULATE INTERACTIONS *
 793              **************************/
 794
 795             if (gmx_mm_any_lt(rsq01,rcutoff2))
 796             {
 797
 798             /* REACTION-FIELD ELECTROSTATICS */
 799             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
 800             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
 801
 802             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 803
 804             /* Update potential sum for this i atom from the interaction with this j atom. */
 805             velec            = _mm_and_pd(velec,cutoff_mask);
 806             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 807             velecsum         = _mm_add_pd(velecsum,velec);
 808
 809             fscal            = felec;
 810
 811             fscal            = _mm_and_pd(fscal,cutoff_mask);
 812
 813             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 814
 815             /* Update vectorial force */
 816             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 817             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 818             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 819
 820             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 821             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 822             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 823
 824             }
 825
 826             /**************************
 827              * CALCULATE INTERACTIONS *
 828              **************************/
 829
 830             if (gmx_mm_any_lt(rsq02,rcutoff2))
 831             {
 832
 833             /* REACTION-FIELD ELECTROSTATICS */
 834             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
 835             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
 836
 837             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 838
 839             /* Update potential sum for this i atom from the interaction with this j atom. */
 840             velec            = _mm_and_pd(velec,cutoff_mask);
 841             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 842             velecsum         = _mm_add_pd(velecsum,velec);
 843
 844             fscal            = felec;
 845
 846             fscal            = _mm_and_pd(fscal,cutoff_mask);
 847
 848             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 849
 850             /* Update vectorial force */
 851             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 852             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 853             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 854
 855             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 856             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 857             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 858
 859             }
 860
 861             /**************************
 862              * CALCULATE INTERACTIONS *
 863              **************************/
 864
 865             if (gmx_mm_any_lt(rsq10,rcutoff2))
 866             {
 867
 868             /* REACTION-FIELD ELECTROSTATICS */
 869             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 870             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 871
 872             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 873
 874             /* Update potential sum for this i atom from the interaction with this j atom. */
 875             velec            = _mm_and_pd(velec,cutoff_mask);
 876             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 877             velecsum         = _mm_add_pd(velecsum,velec);
 878
 879             fscal            = felec;
 880
 881             fscal            = _mm_and_pd(fscal,cutoff_mask);
 882
 883             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 884
 885             /* Update vectorial force */
 886             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 887             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 888             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 889
 890             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 891             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 892             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 893
 894             }
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             if (gmx_mm_any_lt(rsq11,rcutoff2))
 901             {
 902
 903             /* REACTION-FIELD ELECTROSTATICS */
 904             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 905             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 906
 907             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 908
 909             /* Update potential sum for this i atom from the interaction with this j atom. */
 910             velec            = _mm_and_pd(velec,cutoff_mask);
 911             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 912             velecsum         = _mm_add_pd(velecsum,velec);
 913
 914             fscal            = felec;
 915
 916             fscal            = _mm_and_pd(fscal,cutoff_mask);
 917
 918             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 919
 920             /* Update vectorial force */
 921             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 922             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 923             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 924
 925             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 926             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 927             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 928
 929             }
 930
 931             /**************************
 932              * CALCULATE INTERACTIONS *
 933              **************************/
 934
 935             if (gmx_mm_any_lt(rsq12,rcutoff2))
 936             {
 937
 938             /* REACTION-FIELD ELECTROSTATICS */
 939             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 940             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 941
 942             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 943
 944             /* Update potential sum for this i atom from the interaction with this j atom. */
 945             velec            = _mm_and_pd(velec,cutoff_mask);
 946             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 947             velecsum         = _mm_add_pd(velecsum,velec);
 948
 949             fscal            = felec;
 950
 951             fscal            = _mm_and_pd(fscal,cutoff_mask);
 952
 953             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 954
 955             /* Update vectorial force */
 956             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 957             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 958             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 959
 960             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 961             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 962             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 963
 964             }
 965
 966             /**************************
 967              * CALCULATE INTERACTIONS *
 968              **************************/
 969
 970             if (gmx_mm_any_lt(rsq20,rcutoff2))
 971             {
 972
 973             /* REACTION-FIELD ELECTROSTATICS */
 974             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 975             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 976
 977             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 978
 979             /* Update potential sum for this i atom from the interaction with this j atom. */
 980             velec            = _mm_and_pd(velec,cutoff_mask);
 981             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 982             velecsum         = _mm_add_pd(velecsum,velec);
 983
 984             fscal            = felec;
 985
 986             fscal            = _mm_and_pd(fscal,cutoff_mask);
 987
 988             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 989
 990             /* Update vectorial force */
 991             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 992             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 993             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 994
 995             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 996             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 997             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 998
 999             }
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             if (gmx_mm_any_lt(rsq21,rcutoff2))
1006             {
1007
1008             /* REACTION-FIELD ELECTROSTATICS */
1009             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
1010             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1011
1012             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1013
1014             /* Update potential sum for this i atom from the interaction with this j atom. */
1015             velec            = _mm_and_pd(velec,cutoff_mask);
1016             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1017             velecsum         = _mm_add_pd(velecsum,velec);
1018
1019             fscal            = felec;
1020
1021             fscal            = _mm_and_pd(fscal,cutoff_mask);
1022
1023             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1024
1025             /* Update vectorial force */
1026             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1027             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1028             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1029
1030             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1031             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1032             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1033
1034             }
1035
1036             /**************************
1037              * CALCULATE INTERACTIONS *
1038              **************************/
1039
1040             if (gmx_mm_any_lt(rsq22,rcutoff2))
1041             {
1042
1043             /* REACTION-FIELD ELECTROSTATICS */
1044             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
1045             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1046
1047             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1048
1049             /* Update potential sum for this i atom from the interaction with this j atom. */
1050             velec            = _mm_and_pd(velec,cutoff_mask);
1051             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1052             velecsum         = _mm_add_pd(velecsum,velec);
1053
1054             fscal            = felec;
1055
1056             fscal            = _mm_and_pd(fscal,cutoff_mask);
1057
1058             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1059
1060             /* Update vectorial force */
1061             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1062             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1063             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1064
1065             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1066             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1067             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1068
1069             }
1070
1071             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1072
1073             /* Inner loop uses 387 flops */
1074         }
1075
1076         /* End of innermost loop */
1077
1078         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1079                                               f+i_coord_offset,fshift+i_shift_offset);
1080
1081         ggid                        = gid[iidx];
1082         /* Update potential energies */
1083         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1084         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1085
1086         /* Increment number of inner iterations */
1087         inneriter                  += j_index_end - j_index_start;
1088
1089         /* Outer loop uses 20 flops */
1090     }
1091
1092     /* Increment number of outer iterations */
1093     outeriter        += nri;
1094
1095     /* Update outer/inner flops */
1096
1097     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*387);
1098 }
1099 /*
1100  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_128_fma_double
1101  * Electrostatics interaction: ReactionField
1102  * VdW interaction:            CubicSplineTable
1103  * Geometry:                   Water3-Water3
1104  * Calculate force/pot:        Force
1105  */
1106 void
1107 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_128_fma_double
1108                     (t_nblist                    * gmx_restrict       nlist,
1109                      rvec                        * gmx_restrict          xx,
1110                      rvec                        * gmx_restrict          ff,
1111                      t_forcerec                  * gmx_restrict          fr,
1112                      t_mdatoms                   * gmx_restrict     mdatoms,
1113                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1114                      t_nrnb                      * gmx_restrict        nrnb)
1115 {
1116     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1117      * just 0 for non-waters.
1118      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1119      * jnr indices corresponding to data put in the four positions in the SIMD register.
1120      */
1121     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1122     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1123     int              jnrA,jnrB;
1124     int              j_coord_offsetA,j_coord_offsetB;
1125     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1126     real             rcutoff_scalar;
1127     real             *shiftvec,*fshift,*x,*f;
1128     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1129     int              vdwioffset0;
1130     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1131     int              vdwioffset1;
1132     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1133     int              vdwioffset2;
1134     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1135     int              vdwjidx0A,vdwjidx0B;
1136     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1137     int              vdwjidx1A,vdwjidx1B;
1138     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1139     int              vdwjidx2A,vdwjidx2B;
1140     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1141     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1142     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1143     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1144     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1145     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1146     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1147     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1148     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1149     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1150     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1151     real             *charge;
1152     int              nvdwtype;
1153     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1154     int              *vdwtype;
1155     real             *vdwparam;
1156     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1157     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1158     __m128i          vfitab;
1159     __m128i          ifour       = _mm_set1_epi32(4);
1160     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1161     real             *vftab;
1162     __m128d          dummy_mask,cutoff_mask;
1163     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1164     __m128d          one     = _mm_set1_pd(1.0);
1165     __m128d          two     = _mm_set1_pd(2.0);
1166     x                = xx[0];
1167     f                = ff[0];
1168
1169     nri              = nlist->nri;
1170     iinr             = nlist->iinr;
1171     jindex           = nlist->jindex;
1172     jjnr             = nlist->jjnr;
1173     shiftidx         = nlist->shift;
1174     gid              = nlist->gid;
1175     shiftvec         = fr->shift_vec[0];
1176     fshift           = fr->fshift[0];
1177     facel            = _mm_set1_pd(fr->epsfac);
1178     charge           = mdatoms->chargeA;
1179     krf              = _mm_set1_pd(fr->ic->k_rf);
1180     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1181     crf              = _mm_set1_pd(fr->ic->c_rf);
1182     nvdwtype         = fr->ntype;
1183     vdwparam         = fr->nbfp;
1184     vdwtype          = mdatoms->typeA;
1185
1186     vftab            = kernel_data->table_vdw->data;
1187     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1188
1189     /* Setup water-specific parameters */
1190     inr              = nlist->iinr[0];
1191     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1192     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1193     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1194     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1195
1196     jq0              = _mm_set1_pd(charge[inr+0]);
1197     jq1              = _mm_set1_pd(charge[inr+1]);
1198     jq2              = _mm_set1_pd(charge[inr+2]);
1199     vdwjidx0A        = 2*vdwtype[inr+0];
1200     qq00             = _mm_mul_pd(iq0,jq0);
1201     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1202     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1203     qq01             = _mm_mul_pd(iq0,jq1);
1204     qq02             = _mm_mul_pd(iq0,jq2);
1205     qq10             = _mm_mul_pd(iq1,jq0);
1206     qq11             = _mm_mul_pd(iq1,jq1);
1207     qq12             = _mm_mul_pd(iq1,jq2);
1208     qq20             = _mm_mul_pd(iq2,jq0);
1209     qq21             = _mm_mul_pd(iq2,jq1);
1210     qq22             = _mm_mul_pd(iq2,jq2);
1211
1212     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1213     rcutoff_scalar   = fr->rcoulomb;
1214     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1215     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1216
1217     /* Avoid stupid compiler warnings */
1218     jnrA = jnrB = 0;
1219     j_coord_offsetA = 0;
1220     j_coord_offsetB = 0;
1221
1222     outeriter        = 0;
1223     inneriter        = 0;
1224
1225     /* Start outer loop over neighborlists */
1226     for(iidx=0; iidx<nri; iidx++)
1227     {
1228         /* Load shift vector for this list */
1229         i_shift_offset   = DIM*shiftidx[iidx];
1230
1231         /* Load limits for loop over neighbors */
1232         j_index_start    = jindex[iidx];
1233         j_index_end      = jindex[iidx+1];
1234
1235         /* Get outer coordinate index */
1236         inr              = iinr[iidx];
1237         i_coord_offset   = DIM*inr;
1238
1239         /* Load i particle coords and add shift vector */
1240         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1241                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1242
1243         fix0             = _mm_setzero_pd();
1244         fiy0             = _mm_setzero_pd();
1245         fiz0             = _mm_setzero_pd();
1246         fix1             = _mm_setzero_pd();
1247         fiy1             = _mm_setzero_pd();
1248         fiz1             = _mm_setzero_pd();
1249         fix2             = _mm_setzero_pd();
1250         fiy2             = _mm_setzero_pd();
1251         fiz2             = _mm_setzero_pd();
1252
1253         /* Start inner kernel loop */
1254         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1255         {
1256
1257             /* Get j neighbor index, and coordinate index */
1258             jnrA             = jjnr[jidx];
1259             jnrB             = jjnr[jidx+1];
1260             j_coord_offsetA  = DIM*jnrA;
1261             j_coord_offsetB  = DIM*jnrB;
1262
1263             /* load j atom coordinates */
1264             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1265                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1266
1267             /* Calculate displacement vector */
1268             dx00             = _mm_sub_pd(ix0,jx0);
1269             dy00             = _mm_sub_pd(iy0,jy0);
1270             dz00             = _mm_sub_pd(iz0,jz0);
1271             dx01             = _mm_sub_pd(ix0,jx1);
1272             dy01             = _mm_sub_pd(iy0,jy1);
1273             dz01             = _mm_sub_pd(iz0,jz1);
1274             dx02             = _mm_sub_pd(ix0,jx2);
1275             dy02             = _mm_sub_pd(iy0,jy2);
1276             dz02             = _mm_sub_pd(iz0,jz2);
1277             dx10             = _mm_sub_pd(ix1,jx0);
1278             dy10             = _mm_sub_pd(iy1,jy0);
1279             dz10             = _mm_sub_pd(iz1,jz0);
1280             dx11             = _mm_sub_pd(ix1,jx1);
1281             dy11             = _mm_sub_pd(iy1,jy1);
1282             dz11             = _mm_sub_pd(iz1,jz1);
1283             dx12             = _mm_sub_pd(ix1,jx2);
1284             dy12             = _mm_sub_pd(iy1,jy2);
1285             dz12             = _mm_sub_pd(iz1,jz2);
1286             dx20             = _mm_sub_pd(ix2,jx0);
1287             dy20             = _mm_sub_pd(iy2,jy0);
1288             dz20             = _mm_sub_pd(iz2,jz0);
1289             dx21             = _mm_sub_pd(ix2,jx1);
1290             dy21             = _mm_sub_pd(iy2,jy1);
1291             dz21             = _mm_sub_pd(iz2,jz1);
1292             dx22             = _mm_sub_pd(ix2,jx2);
1293             dy22             = _mm_sub_pd(iy2,jy2);
1294             dz22             = _mm_sub_pd(iz2,jz2);
1295
1296             /* Calculate squared distance and things based on it */
1297             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1298             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1299             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1300             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1301             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1302             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1303             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1304             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1305             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1306
1307             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1308             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1309             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1310             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1311             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1312             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1313             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1314             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1315             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1316
1317             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1318             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1319             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1320             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1321             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1322             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1323             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1324             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1325             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1326
1327             fjx0             = _mm_setzero_pd();
1328             fjy0             = _mm_setzero_pd();
1329             fjz0             = _mm_setzero_pd();
1330             fjx1             = _mm_setzero_pd();
1331             fjy1             = _mm_setzero_pd();
1332             fjz1             = _mm_setzero_pd();
1333             fjx2             = _mm_setzero_pd();
1334             fjy2             = _mm_setzero_pd();
1335             fjz2             = _mm_setzero_pd();
1336
1337             /**************************
1338              * CALCULATE INTERACTIONS *
1339              **************************/
1340
1341             if (gmx_mm_any_lt(rsq00,rcutoff2))
1342             {
1343
1344             r00              = _mm_mul_pd(rsq00,rinv00);
1345
1346             /* Calculate table index by multiplying r with table scale and truncate to integer */
1347             rt               = _mm_mul_pd(r00,vftabscale);
1348             vfitab           = _mm_cvttpd_epi32(rt);
1349 #ifdef __XOP__
1350             vfeps            = _mm_frcz_pd(rt);
1351 #else
1352             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1353 #endif
1354             twovfeps         = _mm_add_pd(vfeps,vfeps);
1355             vfitab           = _mm_slli_epi32(vfitab,3);
1356
1357             /* REACTION-FIELD ELECTROSTATICS */
1358             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1359
1360             /* CUBIC SPLINE TABLE DISPERSION */
1361             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1362             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1363             GMX_MM_TRANSPOSE2_PD(Y,F);
1364             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1365             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1366             GMX_MM_TRANSPOSE2_PD(G,H);
1367             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1368             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1369             fvdw6            = _mm_mul_pd(c6_00,FF);
1370
1371             /* CUBIC SPLINE TABLE REPULSION */
1372             vfitab           = _mm_add_epi32(vfitab,ifour);
1373             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1374             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1375             GMX_MM_TRANSPOSE2_PD(Y,F);
1376             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1377             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1378             GMX_MM_TRANSPOSE2_PD(G,H);
1379             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1380             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1381             fvdw12           = _mm_mul_pd(c12_00,FF);
1382             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1383
1384             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1385
1386             fscal            = _mm_add_pd(felec,fvdw);
1387
1388             fscal            = _mm_and_pd(fscal,cutoff_mask);
1389
1390             /* Update vectorial force */
1391             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1392             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1393             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1394
1395             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1396             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1397             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1398
1399             }
1400
1401             /**************************
1402              * CALCULATE INTERACTIONS *
1403              **************************/
1404
1405             if (gmx_mm_any_lt(rsq01,rcutoff2))
1406             {
1407
1408             /* REACTION-FIELD ELECTROSTATICS */
1409             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1410
1411             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1412
1413             fscal            = felec;
1414
1415             fscal            = _mm_and_pd(fscal,cutoff_mask);
1416
1417             /* Update vectorial force */
1418             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1419             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1420             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1421
1422             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1423             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1424             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1425
1426             }
1427
1428             /**************************
1429              * CALCULATE INTERACTIONS *
1430              **************************/
1431
1432             if (gmx_mm_any_lt(rsq02,rcutoff2))
1433             {
1434
1435             /* REACTION-FIELD ELECTROSTATICS */
1436             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1437
1438             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1439
1440             fscal            = felec;
1441
1442             fscal            = _mm_and_pd(fscal,cutoff_mask);
1443
1444             /* Update vectorial force */
1445             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1446             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1447             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1448
1449             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1450             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1451             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1452
1453             }
1454
1455             /**************************
1456              * CALCULATE INTERACTIONS *
1457              **************************/
1458
1459             if (gmx_mm_any_lt(rsq10,rcutoff2))
1460             {
1461
1462             /* REACTION-FIELD ELECTROSTATICS */
1463             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1464
1465             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1466
1467             fscal            = felec;
1468
1469             fscal            = _mm_and_pd(fscal,cutoff_mask);
1470
1471             /* Update vectorial force */
1472             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1473             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1474             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1475
1476             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1477             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1478             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1479
1480             }
1481
1482             /**************************
1483              * CALCULATE INTERACTIONS *
1484              **************************/
1485
1486             if (gmx_mm_any_lt(rsq11,rcutoff2))
1487             {
1488
1489             /* REACTION-FIELD ELECTROSTATICS */
1490             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1491
1492             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1493
1494             fscal            = felec;
1495
1496             fscal            = _mm_and_pd(fscal,cutoff_mask);
1497
1498             /* Update vectorial force */
1499             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1500             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1501             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1502
1503             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1504             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1505             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1506
1507             }
1508
1509             /**************************
1510              * CALCULATE INTERACTIONS *
1511              **************************/
1512
1513             if (gmx_mm_any_lt(rsq12,rcutoff2))
1514             {
1515
1516             /* REACTION-FIELD ELECTROSTATICS */
1517             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1518
1519             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1520
1521             fscal            = felec;
1522
1523             fscal            = _mm_and_pd(fscal,cutoff_mask);
1524
1525             /* Update vectorial force */
1526             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1527             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1528             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1529
1530             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1531             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1532             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1533
1534             }
1535
1536             /**************************
1537              * CALCULATE INTERACTIONS *
1538              **************************/
1539
1540             if (gmx_mm_any_lt(rsq20,rcutoff2))
1541             {
1542
1543             /* REACTION-FIELD ELECTROSTATICS */
1544             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1545
1546             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1547
1548             fscal            = felec;
1549
1550             fscal            = _mm_and_pd(fscal,cutoff_mask);
1551
1552             /* Update vectorial force */
1553             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1554             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1555             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1556
1557             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1558             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1559             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1560
1561             }
1562
1563             /**************************
1564              * CALCULATE INTERACTIONS *
1565              **************************/
1566
1567             if (gmx_mm_any_lt(rsq21,rcutoff2))
1568             {
1569
1570             /* REACTION-FIELD ELECTROSTATICS */
1571             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1572
1573             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1574
1575             fscal            = felec;
1576
1577             fscal            = _mm_and_pd(fscal,cutoff_mask);
1578
1579             /* Update vectorial force */
1580             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1581             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1582             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1583
1584             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1585             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1586             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1587
1588             }
1589
1590             /**************************
1591              * CALCULATE INTERACTIONS *
1592              **************************/
1593
1594             if (gmx_mm_any_lt(rsq22,rcutoff2))
1595             {
1596
1597             /* REACTION-FIELD ELECTROSTATICS */
1598             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1599
1600             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1601
1602             fscal            = felec;
1603
1604             fscal            = _mm_and_pd(fscal,cutoff_mask);
1605
1606             /* Update vectorial force */
1607             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1608             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1609             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1610
1611             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1612             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1613             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1614
1615             }
1616
1617             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1618
1619             /* Inner loop uses 324 flops */
1620         }
1621
1622         if(jidx<j_index_end)
1623         {
1624
1625             jnrA             = jjnr[jidx];
1626             j_coord_offsetA  = DIM*jnrA;
1627
1628             /* load j atom coordinates */
1629             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1630                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1631
1632             /* Calculate displacement vector */
1633             dx00             = _mm_sub_pd(ix0,jx0);
1634             dy00             = _mm_sub_pd(iy0,jy0);
1635             dz00             = _mm_sub_pd(iz0,jz0);
1636             dx01             = _mm_sub_pd(ix0,jx1);
1637             dy01             = _mm_sub_pd(iy0,jy1);
1638             dz01             = _mm_sub_pd(iz0,jz1);
1639             dx02             = _mm_sub_pd(ix0,jx2);
1640             dy02             = _mm_sub_pd(iy0,jy2);
1641             dz02             = _mm_sub_pd(iz0,jz2);
1642             dx10             = _mm_sub_pd(ix1,jx0);
1643             dy10             = _mm_sub_pd(iy1,jy0);
1644             dz10             = _mm_sub_pd(iz1,jz0);
1645             dx11             = _mm_sub_pd(ix1,jx1);
1646             dy11             = _mm_sub_pd(iy1,jy1);
1647             dz11             = _mm_sub_pd(iz1,jz1);
1648             dx12             = _mm_sub_pd(ix1,jx2);
1649             dy12             = _mm_sub_pd(iy1,jy2);
1650             dz12             = _mm_sub_pd(iz1,jz2);
1651             dx20             = _mm_sub_pd(ix2,jx0);
1652             dy20             = _mm_sub_pd(iy2,jy0);
1653             dz20             = _mm_sub_pd(iz2,jz0);
1654             dx21             = _mm_sub_pd(ix2,jx1);
1655             dy21             = _mm_sub_pd(iy2,jy1);
1656             dz21             = _mm_sub_pd(iz2,jz1);
1657             dx22             = _mm_sub_pd(ix2,jx2);
1658             dy22             = _mm_sub_pd(iy2,jy2);
1659             dz22             = _mm_sub_pd(iz2,jz2);
1660
1661             /* Calculate squared distance and things based on it */
1662             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1663             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1664             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1665             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1666             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1667             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1668             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1669             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1670             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1671
1672             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1673             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1674             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1675             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1676             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1677             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1678             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1679             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1680             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1681
1682             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1683             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1684             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1685             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1686             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1687             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1688             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1689             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1690             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1691
1692             fjx0             = _mm_setzero_pd();
1693             fjy0             = _mm_setzero_pd();
1694             fjz0             = _mm_setzero_pd();
1695             fjx1             = _mm_setzero_pd();
1696             fjy1             = _mm_setzero_pd();
1697             fjz1             = _mm_setzero_pd();
1698             fjx2             = _mm_setzero_pd();
1699             fjy2             = _mm_setzero_pd();
1700             fjz2             = _mm_setzero_pd();
1701
1702             /**************************
1703              * CALCULATE INTERACTIONS *
1704              **************************/
1705
1706             if (gmx_mm_any_lt(rsq00,rcutoff2))
1707             {
1708
1709             r00              = _mm_mul_pd(rsq00,rinv00);
1710
1711             /* Calculate table index by multiplying r with table scale and truncate to integer */
1712             rt               = _mm_mul_pd(r00,vftabscale);
1713             vfitab           = _mm_cvttpd_epi32(rt);
1714 #ifdef __XOP__
1715             vfeps            = _mm_frcz_pd(rt);
1716 #else
1717             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1718 #endif
1719             twovfeps         = _mm_add_pd(vfeps,vfeps);
1720             vfitab           = _mm_slli_epi32(vfitab,3);
1721
1722             /* REACTION-FIELD ELECTROSTATICS */
1723             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1724
1725             /* CUBIC SPLINE TABLE DISPERSION */
1726             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1727             F                = _mm_setzero_pd();
1728             GMX_MM_TRANSPOSE2_PD(Y,F);
1729             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1730             H                = _mm_setzero_pd();
1731             GMX_MM_TRANSPOSE2_PD(G,H);
1732             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1733             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1734             fvdw6            = _mm_mul_pd(c6_00,FF);
1735
1736             /* CUBIC SPLINE TABLE REPULSION */
1737             vfitab           = _mm_add_epi32(vfitab,ifour);
1738             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1739             F                = _mm_setzero_pd();
1740             GMX_MM_TRANSPOSE2_PD(Y,F);
1741             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1742             H                = _mm_setzero_pd();
1743             GMX_MM_TRANSPOSE2_PD(G,H);
1744             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1745             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1746             fvdw12           = _mm_mul_pd(c12_00,FF);
1747             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1748
1749             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1750
1751             fscal            = _mm_add_pd(felec,fvdw);
1752
1753             fscal            = _mm_and_pd(fscal,cutoff_mask);
1754
1755             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1756
1757             /* Update vectorial force */
1758             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1759             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1760             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1761
1762             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1763             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1764             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1765
1766             }
1767
1768             /**************************
1769              * CALCULATE INTERACTIONS *
1770              **************************/
1771
1772             if (gmx_mm_any_lt(rsq01,rcutoff2))
1773             {
1774
1775             /* REACTION-FIELD ELECTROSTATICS */
1776             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1777
1778             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1779
1780             fscal            = felec;
1781
1782             fscal            = _mm_and_pd(fscal,cutoff_mask);
1783
1784             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1785
1786             /* Update vectorial force */
1787             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1788             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1789             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1790
1791             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1792             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1793             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1794
1795             }
1796
1797             /**************************
1798              * CALCULATE INTERACTIONS *
1799              **************************/
1800
1801             if (gmx_mm_any_lt(rsq02,rcutoff2))
1802             {
1803
1804             /* REACTION-FIELD ELECTROSTATICS */
1805             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1806
1807             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1808
1809             fscal            = felec;
1810
1811             fscal            = _mm_and_pd(fscal,cutoff_mask);
1812
1813             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1814
1815             /* Update vectorial force */
1816             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1817             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1818             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1819
1820             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1821             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1822             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1823
1824             }
1825
1826             /**************************
1827              * CALCULATE INTERACTIONS *
1828              **************************/
1829
1830             if (gmx_mm_any_lt(rsq10,rcutoff2))
1831             {
1832
1833             /* REACTION-FIELD ELECTROSTATICS */
1834             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1835
1836             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1837
1838             fscal            = felec;
1839
1840             fscal            = _mm_and_pd(fscal,cutoff_mask);
1841
1842             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1843
1844             /* Update vectorial force */
1845             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1846             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1847             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1848
1849             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1850             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1851             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1852
1853             }
1854
1855             /**************************
1856              * CALCULATE INTERACTIONS *
1857              **************************/
1858
1859             if (gmx_mm_any_lt(rsq11,rcutoff2))
1860             {
1861
1862             /* REACTION-FIELD ELECTROSTATICS */
1863             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1864
1865             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1866
1867             fscal            = felec;
1868
1869             fscal            = _mm_and_pd(fscal,cutoff_mask);
1870
1871             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1872
1873             /* Update vectorial force */
1874             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1875             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1876             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1877
1878             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1879             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1880             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1881
1882             }
1883
1884             /**************************
1885              * CALCULATE INTERACTIONS *
1886              **************************/
1887
1888             if (gmx_mm_any_lt(rsq12,rcutoff2))
1889             {
1890
1891             /* REACTION-FIELD ELECTROSTATICS */
1892             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1893
1894             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1895
1896             fscal            = felec;
1897
1898             fscal            = _mm_and_pd(fscal,cutoff_mask);
1899
1900             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1901
1902             /* Update vectorial force */
1903             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1904             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1905             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1906
1907             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1908             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1909             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1910
1911             }
1912
1913             /**************************
1914              * CALCULATE INTERACTIONS *
1915              **************************/
1916
1917             if (gmx_mm_any_lt(rsq20,rcutoff2))
1918             {
1919
1920             /* REACTION-FIELD ELECTROSTATICS */
1921             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1922
1923             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1924
1925             fscal            = felec;
1926
1927             fscal            = _mm_and_pd(fscal,cutoff_mask);
1928
1929             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1930
1931             /* Update vectorial force */
1932             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1933             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1934             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1935
1936             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1937             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1938             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1939
1940             }
1941
1942             /**************************
1943              * CALCULATE INTERACTIONS *
1944              **************************/
1945
1946             if (gmx_mm_any_lt(rsq21,rcutoff2))
1947             {
1948
1949             /* REACTION-FIELD ELECTROSTATICS */
1950             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1951
1952             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1953
1954             fscal            = felec;
1955
1956             fscal            = _mm_and_pd(fscal,cutoff_mask);
1957
1958             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1959
1960             /* Update vectorial force */
1961             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1962             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1963             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1964
1965             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1966             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1967             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1968
1969             }
1970
1971             /**************************
1972              * CALCULATE INTERACTIONS *
1973              **************************/
1974
1975             if (gmx_mm_any_lt(rsq22,rcutoff2))
1976             {
1977
1978             /* REACTION-FIELD ELECTROSTATICS */
1979             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1980
1981             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1982
1983             fscal            = felec;
1984
1985             fscal            = _mm_and_pd(fscal,cutoff_mask);
1986
1987             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1988
1989             /* Update vectorial force */
1990             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1991             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1992             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1993
1994             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1995             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1996             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1997
1998             }
1999
2000             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2001
2002             /* Inner loop uses 324 flops */
2003         }
2004
2005         /* End of innermost loop */
2006
2007         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2008                                               f+i_coord_offset,fshift+i_shift_offset);
2009
2010         /* Increment number of inner iterations */
2011         inneriter                  += j_index_end - j_index_start;
2012
2013         /* Outer loop uses 18 flops */
2014     }
2015
2016     /* Increment number of outer iterations */
2017     outeriter        += nri;
2018
2019     /* Update outer/inner flops */
2020
2021     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*324);
2022 }