src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  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  *
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  20  * License along with GROMACS; if not, see
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  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 "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_avx_128_fma_double
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LJEwald
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEwSh_VdwLJEwSh_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     __m128d           c6grid_00;
 112     __m128d           c6grid_01;
 113     __m128d           c6grid_02;
 114     __m128d           c6grid_10;
 115     __m128d           c6grid_11;
 116     __m128d           c6grid_12;
 117     __m128d           c6grid_20;
 118     __m128d           c6grid_21;
 119     __m128d           c6grid_22;
 120     real             *vdwgridparam;
 121     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 122     __m128d           one_half  = _mm_set1_pd(0.5);
 123     __m128d           minus_one = _mm_set1_pd(-1.0);
 124     __m128i          ewitab;
 125     __m128d          ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 126     real             *ewtab;
 127     __m128d          dummy_mask,cutoff_mask;
 128     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 129     __m128d          one     = _mm_set1_pd(1.0);
 130     __m128d          two     = _mm_set1_pd(2.0);
 131     x                = xx[0];
 132     f                = ff[0];
 133
 134     nri              = nlist->nri;
 135     iinr             = nlist->iinr;
 136     jindex           = nlist->jindex;
 137     jjnr             = nlist->jjnr;
 138     shiftidx         = nlist->shift;
 139     gid              = nlist->gid;
 140     shiftvec         = fr->shift_vec[0];
 141     fshift           = fr->fshift[0];
 142     facel            = _mm_set1_pd(fr->epsfac);
 143     charge           = mdatoms->chargeA;
 144     nvdwtype         = fr->ntype;
 145     vdwparam         = fr->nbfp;
 146     vdwtype          = mdatoms->typeA;
 147     vdwgridparam     = fr->ljpme_c6grid;
 148     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 149     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 150     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 151
 152     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 153     ewtab            = fr->ic->tabq_coul_FDV0;
 154     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 155     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 156
 157     /* Setup water-specific parameters */
 158     inr              = nlist->iinr[0];
 159     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 160     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 161     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 162     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 163
 164     jq0              = _mm_set1_pd(charge[inr+0]);
 165     jq1              = _mm_set1_pd(charge[inr+1]);
 166     jq2              = _mm_set1_pd(charge[inr+2]);
 167     vdwjidx0A        = 2*vdwtype[inr+0];
 168     qq00             = _mm_mul_pd(iq0,jq0);
 169     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 170     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 171     c6grid_00        = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
 172     qq01             = _mm_mul_pd(iq0,jq1);
 173     qq02             = _mm_mul_pd(iq0,jq2);
 174     qq10             = _mm_mul_pd(iq1,jq0);
 175     qq11             = _mm_mul_pd(iq1,jq1);
 176     qq12             = _mm_mul_pd(iq1,jq2);
 177     qq20             = _mm_mul_pd(iq2,jq0);
 178     qq21             = _mm_mul_pd(iq2,jq1);
 179     qq22             = _mm_mul_pd(iq2,jq2);
 180
 181     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 182     rcutoff_scalar   = fr->rcoulomb;
 183     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 184     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 185
 186     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 187     rvdw             = _mm_set1_pd(fr->rvdw);
 188
 189     /* Avoid stupid compiler warnings */
 190     jnrA = jnrB = 0;
 191     j_coord_offsetA = 0;
 192     j_coord_offsetB = 0;
 193
 194     outeriter        = 0;
 195     inneriter        = 0;
 196
 197     /* Start outer loop over neighborlists */
 198     for(iidx=0; iidx<nri; iidx++)
 199     {
 200         /* Load shift vector for this list */
 201         i_shift_offset   = DIM*shiftidx[iidx];
 202
 203         /* Load limits for loop over neighbors */
 204         j_index_start    = jindex[iidx];
 205         j_index_end      = jindex[iidx+1];
 206
 207         /* Get outer coordinate index */
 208         inr              = iinr[iidx];
 209         i_coord_offset   = DIM*inr;
 210
 211         /* Load i particle coords and add shift vector */
 212         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 213                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 214
 215         fix0             = _mm_setzero_pd();
 216         fiy0             = _mm_setzero_pd();
 217         fiz0             = _mm_setzero_pd();
 218         fix1             = _mm_setzero_pd();
 219         fiy1             = _mm_setzero_pd();
 220         fiz1             = _mm_setzero_pd();
 221         fix2             = _mm_setzero_pd();
 222         fiy2             = _mm_setzero_pd();
 223         fiz2             = _mm_setzero_pd();
 224
 225         /* Reset potential sums */
 226         velecsum         = _mm_setzero_pd();
 227         vvdwsum          = _mm_setzero_pd();
 228
 229         /* Start inner kernel loop */
 230         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 231         {
 232
 233             /* Get j neighbor index, and coordinate index */
 234             jnrA             = jjnr[jidx];
 235             jnrB             = jjnr[jidx+1];
 236             j_coord_offsetA  = DIM*jnrA;
 237             j_coord_offsetB  = DIM*jnrB;
 238
 239             /* load j atom coordinates */
 240             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 241                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 242
 243             /* Calculate displacement vector */
 244             dx00             = _mm_sub_pd(ix0,jx0);
 245             dy00             = _mm_sub_pd(iy0,jy0);
 246             dz00             = _mm_sub_pd(iz0,jz0);
 247             dx01             = _mm_sub_pd(ix0,jx1);
 248             dy01             = _mm_sub_pd(iy0,jy1);
 249             dz01             = _mm_sub_pd(iz0,jz1);
 250             dx02             = _mm_sub_pd(ix0,jx2);
 251             dy02             = _mm_sub_pd(iy0,jy2);
 252             dz02             = _mm_sub_pd(iz0,jz2);
 253             dx10             = _mm_sub_pd(ix1,jx0);
 254             dy10             = _mm_sub_pd(iy1,jy0);
 255             dz10             = _mm_sub_pd(iz1,jz0);
 256             dx11             = _mm_sub_pd(ix1,jx1);
 257             dy11             = _mm_sub_pd(iy1,jy1);
 258             dz11             = _mm_sub_pd(iz1,jz1);
 259             dx12             = _mm_sub_pd(ix1,jx2);
 260             dy12             = _mm_sub_pd(iy1,jy2);
 261             dz12             = _mm_sub_pd(iz1,jz2);
 262             dx20             = _mm_sub_pd(ix2,jx0);
 263             dy20             = _mm_sub_pd(iy2,jy0);
 264             dz20             = _mm_sub_pd(iz2,jz0);
 265             dx21             = _mm_sub_pd(ix2,jx1);
 266             dy21             = _mm_sub_pd(iy2,jy1);
 267             dz21             = _mm_sub_pd(iz2,jz1);
 268             dx22             = _mm_sub_pd(ix2,jx2);
 269             dy22             = _mm_sub_pd(iy2,jy2);
 270             dz22             = _mm_sub_pd(iz2,jz2);
 271
 272             /* Calculate squared distance and things based on it */
 273             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 274             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 275             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 276             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 277             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 278             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 279             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 280             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 281             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 282
 283             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 284             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 285             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 286             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 287             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 288             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 289             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 290             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 291             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 292
 293             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 294             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 295             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 296             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 297             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 298             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 299             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 300             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 301             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 302
 303             fjx0             = _mm_setzero_pd();
 304             fjy0             = _mm_setzero_pd();
 305             fjz0             = _mm_setzero_pd();
 306             fjx1             = _mm_setzero_pd();
 307             fjy1             = _mm_setzero_pd();
 308             fjz1             = _mm_setzero_pd();
 309             fjx2             = _mm_setzero_pd();
 310             fjy2             = _mm_setzero_pd();
 311             fjz2             = _mm_setzero_pd();
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             if (gmx_mm_any_lt(rsq00,rcutoff2))
 318             {
 319
 320             r00              = _mm_mul_pd(rsq00,rinv00);
 321
 322             /* EWALD ELECTROSTATICS */
 323
 324             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 325             ewrt             = _mm_mul_pd(r00,ewtabscale);
 326             ewitab           = _mm_cvttpd_epi32(ewrt);
 327 #ifdef __XOP__
 328             eweps            = _mm_frcz_pd(ewrt);
 329 #else
 330             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 331 #endif
 332             twoeweps         = _mm_add_pd(eweps,eweps);
 333             ewitab           = _mm_slli_epi32(ewitab,2);
 334             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 335             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 336             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 337             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 338             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 339             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 340             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 341             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 342             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 343             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 344
 345             /* Analytical LJ-PME */
 346             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 347             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 348             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 349             exponent         = gmx_simd_exp_d(ewcljrsq);
 350             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 351             poly             = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
 352             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 353             vvdw6            = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
 354             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 355             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 356                                _mm_mul_pd(_mm_sub_pd(vvdw6,_mm_macc_pd(c6grid_00,sh_lj_ewald,_mm_mul_pd(c6_00,sh_vdw_invrcut6))),one_sixth));
 357             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 358             fvdw             = _mm_mul_pd(_mm_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq00);
 359
 360             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velec            = _mm_and_pd(velec,cutoff_mask);
 364             velecsum         = _mm_add_pd(velecsum,velec);
 365             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 366             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 367
 368             fscal            = _mm_add_pd(felec,fvdw);
 369
 370             fscal            = _mm_and_pd(fscal,cutoff_mask);
 371
 372             /* Update vectorial force */
 373             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 374             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 375             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 376
 377             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 378             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 379             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 380
 381             }
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             if (gmx_mm_any_lt(rsq01,rcutoff2))
 388             {
 389
 390             r01              = _mm_mul_pd(rsq01,rinv01);
 391
 392             /* EWALD ELECTROSTATICS */
 393
 394             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 395             ewrt             = _mm_mul_pd(r01,ewtabscale);
 396             ewitab           = _mm_cvttpd_epi32(ewrt);
 397 #ifdef __XOP__
 398             eweps            = _mm_frcz_pd(ewrt);
 399 #else
 400             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 401 #endif
 402             twoeweps         = _mm_add_pd(eweps,eweps);
 403             ewitab           = _mm_slli_epi32(ewitab,2);
 404             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 405             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 406             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 407             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 408             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 409             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 410             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 411             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 412             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
 413             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 414
 415             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _mm_and_pd(velec,cutoff_mask);
 419             velecsum         = _mm_add_pd(velecsum,velec);
 420
 421             fscal            = felec;
 422
 423             fscal            = _mm_and_pd(fscal,cutoff_mask);
 424
 425             /* Update vectorial force */
 426             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 427             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 428             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 429
 430             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 431             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 432             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 433
 434             }
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             if (gmx_mm_any_lt(rsq02,rcutoff2))
 441             {
 442
 443             r02              = _mm_mul_pd(rsq02,rinv02);
 444
 445             /* EWALD ELECTROSTATICS */
 446
 447             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 448             ewrt             = _mm_mul_pd(r02,ewtabscale);
 449             ewitab           = _mm_cvttpd_epi32(ewrt);
 450 #ifdef __XOP__
 451             eweps            = _mm_frcz_pd(ewrt);
 452 #else
 453             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 454 #endif
 455             twoeweps         = _mm_add_pd(eweps,eweps);
 456             ewitab           = _mm_slli_epi32(ewitab,2);
 457             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 458             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 459             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 460             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 461             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 462             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 463             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 464             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 465             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
 466             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 467
 468             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 469
 470             /* Update potential sum for this i atom from the interaction with this j atom. */
 471             velec            = _mm_and_pd(velec,cutoff_mask);
 472             velecsum         = _mm_add_pd(velecsum,velec);
 473
 474             fscal            = felec;
 475
 476             fscal            = _mm_and_pd(fscal,cutoff_mask);
 477
 478             /* Update vectorial force */
 479             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 480             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 481             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 482
 483             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 484             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 485             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 486
 487             }
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             if (gmx_mm_any_lt(rsq10,rcutoff2))
 494             {
 495
 496             r10              = _mm_mul_pd(rsq10,rinv10);
 497
 498             /* EWALD ELECTROSTATICS */
 499
 500             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 501             ewrt             = _mm_mul_pd(r10,ewtabscale);
 502             ewitab           = _mm_cvttpd_epi32(ewrt);
 503 #ifdef __XOP__
 504             eweps            = _mm_frcz_pd(ewrt);
 505 #else
 506             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 507 #endif
 508             twoeweps         = _mm_add_pd(eweps,eweps);
 509             ewitab           = _mm_slli_epi32(ewitab,2);
 510             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 511             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 512             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 513             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 514             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 515             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 516             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 517             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 518             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 519             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 520
 521             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 522
 523             /* Update potential sum for this i atom from the interaction with this j atom. */
 524             velec            = _mm_and_pd(velec,cutoff_mask);
 525             velecsum         = _mm_add_pd(velecsum,velec);
 526
 527             fscal            = felec;
 528
 529             fscal            = _mm_and_pd(fscal,cutoff_mask);
 530
 531             /* Update vectorial force */
 532             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 533             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 534             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 535
 536             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 537             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 538             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 539
 540             }
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             if (gmx_mm_any_lt(rsq11,rcutoff2))
 547             {
 548
 549             r11              = _mm_mul_pd(rsq11,rinv11);
 550
 551             /* EWALD ELECTROSTATICS */
 552
 553             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 554             ewrt             = _mm_mul_pd(r11,ewtabscale);
 555             ewitab           = _mm_cvttpd_epi32(ewrt);
 556 #ifdef __XOP__
 557             eweps            = _mm_frcz_pd(ewrt);
 558 #else
 559             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 560 #endif
 561             twoeweps         = _mm_add_pd(eweps,eweps);
 562             ewitab           = _mm_slli_epi32(ewitab,2);
 563             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 564             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 565             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 566             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 567             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 568             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 569             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 570             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 571             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
 572             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 573
 574             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 575
 576             /* Update potential sum for this i atom from the interaction with this j atom. */
 577             velec            = _mm_and_pd(velec,cutoff_mask);
 578             velecsum         = _mm_add_pd(velecsum,velec);
 579
 580             fscal            = felec;
 581
 582             fscal            = _mm_and_pd(fscal,cutoff_mask);
 583
 584             /* Update vectorial force */
 585             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 586             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 587             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 588
 589             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 590             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 591             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 592
 593             }
 594
 595             /**************************
 596              * CALCULATE INTERACTIONS *
 597              **************************/
 598
 599             if (gmx_mm_any_lt(rsq12,rcutoff2))
 600             {
 601
 602             r12              = _mm_mul_pd(rsq12,rinv12);
 603
 604             /* EWALD ELECTROSTATICS */
 605
 606             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 607             ewrt             = _mm_mul_pd(r12,ewtabscale);
 608             ewitab           = _mm_cvttpd_epi32(ewrt);
 609 #ifdef __XOP__
 610             eweps            = _mm_frcz_pd(ewrt);
 611 #else
 612             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 613 #endif
 614             twoeweps         = _mm_add_pd(eweps,eweps);
 615             ewitab           = _mm_slli_epi32(ewitab,2);
 616             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 617             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 618             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 619             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 620             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 621             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 622             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 623             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 624             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
 625             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 626
 627             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 628
 629             /* Update potential sum for this i atom from the interaction with this j atom. */
 630             velec            = _mm_and_pd(velec,cutoff_mask);
 631             velecsum         = _mm_add_pd(velecsum,velec);
 632
 633             fscal            = felec;
 634
 635             fscal            = _mm_and_pd(fscal,cutoff_mask);
 636
 637             /* Update vectorial force */
 638             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 639             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 640             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 641
 642             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 643             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 644             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 645
 646             }
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             if (gmx_mm_any_lt(rsq20,rcutoff2))
 653             {
 654
 655             r20              = _mm_mul_pd(rsq20,rinv20);
 656
 657             /* EWALD ELECTROSTATICS */
 658
 659             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 660             ewrt             = _mm_mul_pd(r20,ewtabscale);
 661             ewitab           = _mm_cvttpd_epi32(ewrt);
 662 #ifdef __XOP__
 663             eweps            = _mm_frcz_pd(ewrt);
 664 #else
 665             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 666 #endif
 667             twoeweps         = _mm_add_pd(eweps,eweps);
 668             ewitab           = _mm_slli_epi32(ewitab,2);
 669             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 670             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 671             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 672             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 673             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 674             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 675             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 676             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 677             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 678             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 679
 680             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 681
 682             /* Update potential sum for this i atom from the interaction with this j atom. */
 683             velec            = _mm_and_pd(velec,cutoff_mask);
 684             velecsum         = _mm_add_pd(velecsum,velec);
 685
 686             fscal            = felec;
 687
 688             fscal            = _mm_and_pd(fscal,cutoff_mask);
 689
 690             /* Update vectorial force */
 691             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 692             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 693             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 694
 695             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 696             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 697             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 698
 699             }
 700
 701             /**************************
 702              * CALCULATE INTERACTIONS *
 703              **************************/
 704
 705             if (gmx_mm_any_lt(rsq21,rcutoff2))
 706             {
 707
 708             r21              = _mm_mul_pd(rsq21,rinv21);
 709
 710             /* EWALD ELECTROSTATICS */
 711
 712             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 713             ewrt             = _mm_mul_pd(r21,ewtabscale);
 714             ewitab           = _mm_cvttpd_epi32(ewrt);
 715 #ifdef __XOP__
 716             eweps            = _mm_frcz_pd(ewrt);
 717 #else
 718             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 719 #endif
 720             twoeweps         = _mm_add_pd(eweps,eweps);
 721             ewitab           = _mm_slli_epi32(ewitab,2);
 722             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 723             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 724             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 725             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 726             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 727             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 728             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 729             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 730             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
 731             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 732
 733             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 734
 735             /* Update potential sum for this i atom from the interaction with this j atom. */
 736             velec            = _mm_and_pd(velec,cutoff_mask);
 737             velecsum         = _mm_add_pd(velecsum,velec);
 738
 739             fscal            = felec;
 740
 741             fscal            = _mm_and_pd(fscal,cutoff_mask);
 742
 743             /* Update vectorial force */
 744             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 745             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 746             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 747
 748             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 749             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 750             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 751
 752             }
 753
 754             /**************************
 755              * CALCULATE INTERACTIONS *
 756              **************************/
 757
 758             if (gmx_mm_any_lt(rsq22,rcutoff2))
 759             {
 760
 761             r22              = _mm_mul_pd(rsq22,rinv22);
 762
 763             /* EWALD ELECTROSTATICS */
 764
 765             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 766             ewrt             = _mm_mul_pd(r22,ewtabscale);
 767             ewitab           = _mm_cvttpd_epi32(ewrt);
 768 #ifdef __XOP__
 769             eweps            = _mm_frcz_pd(ewrt);
 770 #else
 771             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 772 #endif
 773             twoeweps         = _mm_add_pd(eweps,eweps);
 774             ewitab           = _mm_slli_epi32(ewitab,2);
 775             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 776             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 777             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 778             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 779             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 780             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 781             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 782             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 783             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
 784             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 785
 786             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 787
 788             /* Update potential sum for this i atom from the interaction with this j atom. */
 789             velec            = _mm_and_pd(velec,cutoff_mask);
 790             velecsum         = _mm_add_pd(velecsum,velec);
 791
 792             fscal            = felec;
 793
 794             fscal            = _mm_and_pd(fscal,cutoff_mask);
 795
 796             /* Update vectorial force */
 797             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 798             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 799             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 800
 801             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 802             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 803             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 804
 805             }
 806
 807             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 808
 809             /* Inner loop uses 470 flops */
 810         }
 811
 812         if(jidx<j_index_end)
 813         {
 814
 815             jnrA             = jjnr[jidx];
 816             j_coord_offsetA  = DIM*jnrA;
 817
 818             /* load j atom coordinates */
 819             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 820                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 821
 822             /* Calculate displacement vector */
 823             dx00             = _mm_sub_pd(ix0,jx0);
 824             dy00             = _mm_sub_pd(iy0,jy0);
 825             dz00             = _mm_sub_pd(iz0,jz0);
 826             dx01             = _mm_sub_pd(ix0,jx1);
 827             dy01             = _mm_sub_pd(iy0,jy1);
 828             dz01             = _mm_sub_pd(iz0,jz1);
 829             dx02             = _mm_sub_pd(ix0,jx2);
 830             dy02             = _mm_sub_pd(iy0,jy2);
 831             dz02             = _mm_sub_pd(iz0,jz2);
 832             dx10             = _mm_sub_pd(ix1,jx0);
 833             dy10             = _mm_sub_pd(iy1,jy0);
 834             dz10             = _mm_sub_pd(iz1,jz0);
 835             dx11             = _mm_sub_pd(ix1,jx1);
 836             dy11             = _mm_sub_pd(iy1,jy1);
 837             dz11             = _mm_sub_pd(iz1,jz1);
 838             dx12             = _mm_sub_pd(ix1,jx2);
 839             dy12             = _mm_sub_pd(iy1,jy2);
 840             dz12             = _mm_sub_pd(iz1,jz2);
 841             dx20             = _mm_sub_pd(ix2,jx0);
 842             dy20             = _mm_sub_pd(iy2,jy0);
 843             dz20             = _mm_sub_pd(iz2,jz0);
 844             dx21             = _mm_sub_pd(ix2,jx1);
 845             dy21             = _mm_sub_pd(iy2,jy1);
 846             dz21             = _mm_sub_pd(iz2,jz1);
 847             dx22             = _mm_sub_pd(ix2,jx2);
 848             dy22             = _mm_sub_pd(iy2,jy2);
 849             dz22             = _mm_sub_pd(iz2,jz2);
 850
 851             /* Calculate squared distance and things based on it */
 852             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 853             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 854             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 855             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 856             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 857             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 858             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 859             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 860             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 861
 862             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 863             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 864             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 865             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 866             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 867             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 868             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 869             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 870             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 871
 872             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 873             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 874             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 875             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 876             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 877             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 878             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 879             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 880             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 881
 882             fjx0             = _mm_setzero_pd();
 883             fjy0             = _mm_setzero_pd();
 884             fjz0             = _mm_setzero_pd();
 885             fjx1             = _mm_setzero_pd();
 886             fjy1             = _mm_setzero_pd();
 887             fjz1             = _mm_setzero_pd();
 888             fjx2             = _mm_setzero_pd();
 889             fjy2             = _mm_setzero_pd();
 890             fjz2             = _mm_setzero_pd();
 891
 892             /**************************
 893              * CALCULATE INTERACTIONS *
 894              **************************/
 895
 896             if (gmx_mm_any_lt(rsq00,rcutoff2))
 897             {
 898
 899             r00              = _mm_mul_pd(rsq00,rinv00);
 900
 901             /* EWALD ELECTROSTATICS */
 902
 903             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 904             ewrt             = _mm_mul_pd(r00,ewtabscale);
 905             ewitab           = _mm_cvttpd_epi32(ewrt);
 906 #ifdef __XOP__
 907             eweps            = _mm_frcz_pd(ewrt);
 908 #else
 909             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 910 #endif
 911             twoeweps         = _mm_add_pd(eweps,eweps);
 912             ewitab           = _mm_slli_epi32(ewitab,2);
 913             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 914             ewtabD           = _mm_setzero_pd();
 915             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 916             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 917             ewtabFn          = _mm_setzero_pd();
 918             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 919             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 920             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 921             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 922             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 923
 924             /* Analytical LJ-PME */
 925             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 926             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 927             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 928             exponent         = gmx_simd_exp_d(ewcljrsq);
 929             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 930             poly             = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
 931             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 932             vvdw6            = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
 933             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 934             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 935                                _mm_mul_pd(_mm_sub_pd(vvdw6,_mm_macc_pd(c6grid_00,sh_lj_ewald,_mm_mul_pd(c6_00,sh_vdw_invrcut6))),one_sixth));
 936             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 937             fvdw             = _mm_mul_pd(_mm_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq00);
 938
 939             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 940
 941             /* Update potential sum for this i atom from the interaction with this j atom. */
 942             velec            = _mm_and_pd(velec,cutoff_mask);
 943             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 944             velecsum         = _mm_add_pd(velecsum,velec);
 945             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 946             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 947             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 948
 949             fscal            = _mm_add_pd(felec,fvdw);
 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             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 957             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 958             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 959
 960             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 961             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 962             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 963
 964             }
 965
 966             /**************************
 967              * CALCULATE INTERACTIONS *
 968              **************************/
 969
 970             if (gmx_mm_any_lt(rsq01,rcutoff2))
 971             {
 972
 973             r01              = _mm_mul_pd(rsq01,rinv01);
 974
 975             /* EWALD ELECTROSTATICS */
 976
 977             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 978             ewrt             = _mm_mul_pd(r01,ewtabscale);
 979             ewitab           = _mm_cvttpd_epi32(ewrt);
 980 #ifdef __XOP__
 981             eweps            = _mm_frcz_pd(ewrt);
 982 #else
 983             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 984 #endif
 985             twoeweps         = _mm_add_pd(eweps,eweps);
 986             ewitab           = _mm_slli_epi32(ewitab,2);
 987             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 988             ewtabD           = _mm_setzero_pd();
 989             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 990             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 991             ewtabFn          = _mm_setzero_pd();
 992             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 993             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 994             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 995             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
 996             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 997
 998             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 999
1000             /* Update potential sum for this i atom from the interaction with this j atom. */
1001             velec            = _mm_and_pd(velec,cutoff_mask);
1002             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1003             velecsum         = _mm_add_pd(velecsum,velec);
1004
1005             fscal            = felec;
1006
1007             fscal            = _mm_and_pd(fscal,cutoff_mask);
1008
1009             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1010
1011             /* Update vectorial force */
1012             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1013             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1014             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1015
1016             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1017             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1018             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1019
1020             }
1021
1022             /**************************
1023              * CALCULATE INTERACTIONS *
1024              **************************/
1025
1026             if (gmx_mm_any_lt(rsq02,rcutoff2))
1027             {
1028
1029             r02              = _mm_mul_pd(rsq02,rinv02);
1030
1031             /* EWALD ELECTROSTATICS */
1032
1033             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1034             ewrt             = _mm_mul_pd(r02,ewtabscale);
1035             ewitab           = _mm_cvttpd_epi32(ewrt);
1036 #ifdef __XOP__
1037             eweps            = _mm_frcz_pd(ewrt);
1038 #else
1039             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1040 #endif
1041             twoeweps         = _mm_add_pd(eweps,eweps);
1042             ewitab           = _mm_slli_epi32(ewitab,2);
1043             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1044             ewtabD           = _mm_setzero_pd();
1045             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1046             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1047             ewtabFn          = _mm_setzero_pd();
1048             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1049             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
1050             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1051             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
1052             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1053
1054             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1055
1056             /* Update potential sum for this i atom from the interaction with this j atom. */
1057             velec            = _mm_and_pd(velec,cutoff_mask);
1058             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1059             velecsum         = _mm_add_pd(velecsum,velec);
1060
1061             fscal            = felec;
1062
1063             fscal            = _mm_and_pd(fscal,cutoff_mask);
1064
1065             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1066
1067             /* Update vectorial force */
1068             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1069             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1070             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1071
1072             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1073             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1074             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1075
1076             }
1077
1078             /**************************
1079              * CALCULATE INTERACTIONS *
1080              **************************/
1081
1082             if (gmx_mm_any_lt(rsq10,rcutoff2))
1083             {
1084
1085             r10              = _mm_mul_pd(rsq10,rinv10);
1086
1087             /* EWALD ELECTROSTATICS */
1088
1089             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090             ewrt             = _mm_mul_pd(r10,ewtabscale);
1091             ewitab           = _mm_cvttpd_epi32(ewrt);
1092 #ifdef __XOP__
1093             eweps            = _mm_frcz_pd(ewrt);
1094 #else
1095             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1096 #endif
1097             twoeweps         = _mm_add_pd(eweps,eweps);
1098             ewitab           = _mm_slli_epi32(ewitab,2);
1099             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1100             ewtabD           = _mm_setzero_pd();
1101             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1102             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1103             ewtabFn          = _mm_setzero_pd();
1104             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1105             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
1106             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1107             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
1108             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1109
1110             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1111
1112             /* Update potential sum for this i atom from the interaction with this j atom. */
1113             velec            = _mm_and_pd(velec,cutoff_mask);
1114             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1115             velecsum         = _mm_add_pd(velecsum,velec);
1116
1117             fscal            = felec;
1118
1119             fscal            = _mm_and_pd(fscal,cutoff_mask);
1120
1121             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1122
1123             /* Update vectorial force */
1124             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1125             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1126             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1127
1128             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1129             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1130             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1131
1132             }
1133
1134             /**************************
1135              * CALCULATE INTERACTIONS *
1136              **************************/
1137
1138             if (gmx_mm_any_lt(rsq11,rcutoff2))
1139             {
1140
1141             r11              = _mm_mul_pd(rsq11,rinv11);
1142
1143             /* EWALD ELECTROSTATICS */
1144
1145             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1146             ewrt             = _mm_mul_pd(r11,ewtabscale);
1147             ewitab           = _mm_cvttpd_epi32(ewrt);
1148 #ifdef __XOP__
1149             eweps            = _mm_frcz_pd(ewrt);
1150 #else
1151             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1152 #endif
1153             twoeweps         = _mm_add_pd(eweps,eweps);
1154             ewitab           = _mm_slli_epi32(ewitab,2);
1155             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1156             ewtabD           = _mm_setzero_pd();
1157             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1158             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1159             ewtabFn          = _mm_setzero_pd();
1160             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1161             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
1162             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1163             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
1164             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1165
1166             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1167
1168             /* Update potential sum for this i atom from the interaction with this j atom. */
1169             velec            = _mm_and_pd(velec,cutoff_mask);
1170             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1171             velecsum         = _mm_add_pd(velecsum,velec);
1172
1173             fscal            = felec;
1174
1175             fscal            = _mm_and_pd(fscal,cutoff_mask);
1176
1177             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1178
1179             /* Update vectorial force */
1180             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1181             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1182             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1183
1184             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1185             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1186             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1187
1188             }
1189
1190             /**************************
1191              * CALCULATE INTERACTIONS *
1192              **************************/
1193
1194             if (gmx_mm_any_lt(rsq12,rcutoff2))
1195             {
1196
1197             r12              = _mm_mul_pd(rsq12,rinv12);
1198
1199             /* EWALD ELECTROSTATICS */
1200
1201             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1202             ewrt             = _mm_mul_pd(r12,ewtabscale);
1203             ewitab           = _mm_cvttpd_epi32(ewrt);
1204 #ifdef __XOP__
1205             eweps            = _mm_frcz_pd(ewrt);
1206 #else
1207             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1208 #endif
1209             twoeweps         = _mm_add_pd(eweps,eweps);
1210             ewitab           = _mm_slli_epi32(ewitab,2);
1211             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1212             ewtabD           = _mm_setzero_pd();
1213             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1214             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1215             ewtabFn          = _mm_setzero_pd();
1216             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1217             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
1218             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1219             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1220             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1221
1222             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1223
1224             /* Update potential sum for this i atom from the interaction with this j atom. */
1225             velec            = _mm_and_pd(velec,cutoff_mask);
1226             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1227             velecsum         = _mm_add_pd(velecsum,velec);
1228
1229             fscal            = felec;
1230
1231             fscal            = _mm_and_pd(fscal,cutoff_mask);
1232
1233             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1234
1235             /* Update vectorial force */
1236             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1237             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1238             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1239
1240             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1241             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1242             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1243
1244             }
1245
1246             /**************************
1247              * CALCULATE INTERACTIONS *
1248              **************************/
1249
1250             if (gmx_mm_any_lt(rsq20,rcutoff2))
1251             {
1252
1253             r20              = _mm_mul_pd(rsq20,rinv20);
1254
1255             /* EWALD ELECTROSTATICS */
1256
1257             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1258             ewrt             = _mm_mul_pd(r20,ewtabscale);
1259             ewitab           = _mm_cvttpd_epi32(ewrt);
1260 #ifdef __XOP__
1261             eweps            = _mm_frcz_pd(ewrt);
1262 #else
1263             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1264 #endif
1265             twoeweps         = _mm_add_pd(eweps,eweps);
1266             ewitab           = _mm_slli_epi32(ewitab,2);
1267             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1268             ewtabD           = _mm_setzero_pd();
1269             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1270             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1271             ewtabFn          = _mm_setzero_pd();
1272             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1273             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
1274             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1275             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
1276             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1277
1278             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1279
1280             /* Update potential sum for this i atom from the interaction with this j atom. */
1281             velec            = _mm_and_pd(velec,cutoff_mask);
1282             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1283             velecsum         = _mm_add_pd(velecsum,velec);
1284
1285             fscal            = felec;
1286
1287             fscal            = _mm_and_pd(fscal,cutoff_mask);
1288
1289             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1290
1291             /* Update vectorial force */
1292             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1293             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1294             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1295
1296             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1297             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1298             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1299
1300             }
1301
1302             /**************************
1303              * CALCULATE INTERACTIONS *
1304              **************************/
1305
1306             if (gmx_mm_any_lt(rsq21,rcutoff2))
1307             {
1308
1309             r21              = _mm_mul_pd(rsq21,rinv21);
1310
1311             /* EWALD ELECTROSTATICS */
1312
1313             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1314             ewrt             = _mm_mul_pd(r21,ewtabscale);
1315             ewitab           = _mm_cvttpd_epi32(ewrt);
1316 #ifdef __XOP__
1317             eweps            = _mm_frcz_pd(ewrt);
1318 #else
1319             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1320 #endif
1321             twoeweps         = _mm_add_pd(eweps,eweps);
1322             ewitab           = _mm_slli_epi32(ewitab,2);
1323             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1324             ewtabD           = _mm_setzero_pd();
1325             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1326             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1327             ewtabFn          = _mm_setzero_pd();
1328             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1329             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
1330             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1331             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1332             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1333
1334             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1335
1336             /* Update potential sum for this i atom from the interaction with this j atom. */
1337             velec            = _mm_and_pd(velec,cutoff_mask);
1338             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1339             velecsum         = _mm_add_pd(velecsum,velec);
1340
1341             fscal            = felec;
1342
1343             fscal            = _mm_and_pd(fscal,cutoff_mask);
1344
1345             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1346
1347             /* Update vectorial force */
1348             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1349             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1350             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1351
1352             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1353             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1354             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1355
1356             }
1357
1358             /**************************
1359              * CALCULATE INTERACTIONS *
1360              **************************/
1361
1362             if (gmx_mm_any_lt(rsq22,rcutoff2))
1363             {
1364
1365             r22              = _mm_mul_pd(rsq22,rinv22);
1366
1367             /* EWALD ELECTROSTATICS */
1368
1369             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1370             ewrt             = _mm_mul_pd(r22,ewtabscale);
1371             ewitab           = _mm_cvttpd_epi32(ewrt);
1372 #ifdef __XOP__
1373             eweps            = _mm_frcz_pd(ewrt);
1374 #else
1375             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1376 #endif
1377             twoeweps         = _mm_add_pd(eweps,eweps);
1378             ewitab           = _mm_slli_epi32(ewitab,2);
1379             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1380             ewtabD           = _mm_setzero_pd();
1381             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1382             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1383             ewtabFn          = _mm_setzero_pd();
1384             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1385             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
1386             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1387             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1388             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1389
1390             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1391
1392             /* Update potential sum for this i atom from the interaction with this j atom. */
1393             velec            = _mm_and_pd(velec,cutoff_mask);
1394             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1395             velecsum         = _mm_add_pd(velecsum,velec);
1396
1397             fscal            = felec;
1398
1399             fscal            = _mm_and_pd(fscal,cutoff_mask);
1400
1401             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1402
1403             /* Update vectorial force */
1404             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1405             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1406             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1407
1408             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1409             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1410             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1411
1412             }
1413
1414             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1415
1416             /* Inner loop uses 470 flops */
1417         }
1418
1419         /* End of innermost loop */
1420
1421         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1422                                               f+i_coord_offset,fshift+i_shift_offset);
1423
1424         ggid                        = gid[iidx];
1425         /* Update potential energies */
1426         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1427         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1428
1429         /* Increment number of inner iterations */
1430         inneriter                  += j_index_end - j_index_start;
1431
1432         /* Outer loop uses 20 flops */
1433     }
1434
1435     /* Increment number of outer iterations */
1436     outeriter        += nri;
1437
1438     /* Update outer/inner flops */
1439
1440     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*470);
1441 }
1442 /*
1443  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_avx_128_fma_double
1444  * Electrostatics interaction: Ewald
1445  * VdW interaction:            LJEwald
1446  * Geometry:                   Water3-Water3
1447  * Calculate force/pot:        Force
1448  */
1449 void
1450 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_avx_128_fma_double
1451                     (t_nblist                    * gmx_restrict       nlist,
1452                      rvec                        * gmx_restrict          xx,
1453                      rvec                        * gmx_restrict          ff,
1454                      t_forcerec                  * gmx_restrict          fr,
1455                      t_mdatoms                   * gmx_restrict     mdatoms,
1456                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1457                      t_nrnb                      * gmx_restrict        nrnb)
1458 {
1459     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1460      * just 0 for non-waters.
1461      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1462      * jnr indices corresponding to data put in the four positions in the SIMD register.
1463      */
1464     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1465     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1466     int              jnrA,jnrB;
1467     int              j_coord_offsetA,j_coord_offsetB;
1468     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1469     real             rcutoff_scalar;
1470     real             *shiftvec,*fshift,*x,*f;
1471     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1472     int              vdwioffset0;
1473     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1474     int              vdwioffset1;
1475     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1476     int              vdwioffset2;
1477     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1478     int              vdwjidx0A,vdwjidx0B;
1479     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1480     int              vdwjidx1A,vdwjidx1B;
1481     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1482     int              vdwjidx2A,vdwjidx2B;
1483     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1484     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1485     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1486     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1487     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1488     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1489     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1490     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1491     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1492     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1493     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1494     real             *charge;
1495     int              nvdwtype;
1496     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1497     int              *vdwtype;
1498     real             *vdwparam;
1499     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1500     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1501     __m128d           c6grid_00;
1502     __m128d           c6grid_01;
1503     __m128d           c6grid_02;
1504     __m128d           c6grid_10;
1505     __m128d           c6grid_11;
1506     __m128d           c6grid_12;
1507     __m128d           c6grid_20;
1508     __m128d           c6grid_21;
1509     __m128d           c6grid_22;
1510     real             *vdwgridparam;
1511     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1512     __m128d           one_half  = _mm_set1_pd(0.5);
1513     __m128d           minus_one = _mm_set1_pd(-1.0);
1514     __m128i          ewitab;
1515     __m128d          ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1516     real             *ewtab;
1517     __m128d          dummy_mask,cutoff_mask;
1518     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1519     __m128d          one     = _mm_set1_pd(1.0);
1520     __m128d          two     = _mm_set1_pd(2.0);
1521     x                = xx[0];
1522     f                = ff[0];
1523
1524     nri              = nlist->nri;
1525     iinr             = nlist->iinr;
1526     jindex           = nlist->jindex;
1527     jjnr             = nlist->jjnr;
1528     shiftidx         = nlist->shift;
1529     gid              = nlist->gid;
1530     shiftvec         = fr->shift_vec[0];
1531     fshift           = fr->fshift[0];
1532     facel            = _mm_set1_pd(fr->epsfac);
1533     charge           = mdatoms->chargeA;
1534     nvdwtype         = fr->ntype;
1535     vdwparam         = fr->nbfp;
1536     vdwtype          = mdatoms->typeA;
1537     vdwgridparam     = fr->ljpme_c6grid;
1538     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
1539     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
1540     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
1541
1542     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1543     ewtab            = fr->ic->tabq_coul_F;
1544     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1545     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1546
1547     /* Setup water-specific parameters */
1548     inr              = nlist->iinr[0];
1549     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1550     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1551     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1552     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1553
1554     jq0              = _mm_set1_pd(charge[inr+0]);
1555     jq1              = _mm_set1_pd(charge[inr+1]);
1556     jq2              = _mm_set1_pd(charge[inr+2]);
1557     vdwjidx0A        = 2*vdwtype[inr+0];
1558     qq00             = _mm_mul_pd(iq0,jq0);
1559     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1560     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1561     c6grid_00        = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
1562     qq01             = _mm_mul_pd(iq0,jq1);
1563     qq02             = _mm_mul_pd(iq0,jq2);
1564     qq10             = _mm_mul_pd(iq1,jq0);
1565     qq11             = _mm_mul_pd(iq1,jq1);
1566     qq12             = _mm_mul_pd(iq1,jq2);
1567     qq20             = _mm_mul_pd(iq2,jq0);
1568     qq21             = _mm_mul_pd(iq2,jq1);
1569     qq22             = _mm_mul_pd(iq2,jq2);
1570
1571     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1572     rcutoff_scalar   = fr->rcoulomb;
1573     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1574     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1575
1576     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
1577     rvdw             = _mm_set1_pd(fr->rvdw);
1578
1579     /* Avoid stupid compiler warnings */
1580     jnrA = jnrB = 0;
1581     j_coord_offsetA = 0;
1582     j_coord_offsetB = 0;
1583
1584     outeriter        = 0;
1585     inneriter        = 0;
1586
1587     /* Start outer loop over neighborlists */
1588     for(iidx=0; iidx<nri; iidx++)
1589     {
1590         /* Load shift vector for this list */
1591         i_shift_offset   = DIM*shiftidx[iidx];
1592
1593         /* Load limits for loop over neighbors */
1594         j_index_start    = jindex[iidx];
1595         j_index_end      = jindex[iidx+1];
1596
1597         /* Get outer coordinate index */
1598         inr              = iinr[iidx];
1599         i_coord_offset   = DIM*inr;
1600
1601         /* Load i particle coords and add shift vector */
1602         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1603                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1604
1605         fix0             = _mm_setzero_pd();
1606         fiy0             = _mm_setzero_pd();
1607         fiz0             = _mm_setzero_pd();
1608         fix1             = _mm_setzero_pd();
1609         fiy1             = _mm_setzero_pd();
1610         fiz1             = _mm_setzero_pd();
1611         fix2             = _mm_setzero_pd();
1612         fiy2             = _mm_setzero_pd();
1613         fiz2             = _mm_setzero_pd();
1614
1615         /* Start inner kernel loop */
1616         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1617         {
1618
1619             /* Get j neighbor index, and coordinate index */
1620             jnrA             = jjnr[jidx];
1621             jnrB             = jjnr[jidx+1];
1622             j_coord_offsetA  = DIM*jnrA;
1623             j_coord_offsetB  = DIM*jnrB;
1624
1625             /* load j atom coordinates */
1626             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1627                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1628
1629             /* Calculate displacement vector */
1630             dx00             = _mm_sub_pd(ix0,jx0);
1631             dy00             = _mm_sub_pd(iy0,jy0);
1632             dz00             = _mm_sub_pd(iz0,jz0);
1633             dx01             = _mm_sub_pd(ix0,jx1);
1634             dy01             = _mm_sub_pd(iy0,jy1);
1635             dz01             = _mm_sub_pd(iz0,jz1);
1636             dx02             = _mm_sub_pd(ix0,jx2);
1637             dy02             = _mm_sub_pd(iy0,jy2);
1638             dz02             = _mm_sub_pd(iz0,jz2);
1639             dx10             = _mm_sub_pd(ix1,jx0);
1640             dy10             = _mm_sub_pd(iy1,jy0);
1641             dz10             = _mm_sub_pd(iz1,jz0);
1642             dx11             = _mm_sub_pd(ix1,jx1);
1643             dy11             = _mm_sub_pd(iy1,jy1);
1644             dz11             = _mm_sub_pd(iz1,jz1);
1645             dx12             = _mm_sub_pd(ix1,jx2);
1646             dy12             = _mm_sub_pd(iy1,jy2);
1647             dz12             = _mm_sub_pd(iz1,jz2);
1648             dx20             = _mm_sub_pd(ix2,jx0);
1649             dy20             = _mm_sub_pd(iy2,jy0);
1650             dz20             = _mm_sub_pd(iz2,jz0);
1651             dx21             = _mm_sub_pd(ix2,jx1);
1652             dy21             = _mm_sub_pd(iy2,jy1);
1653             dz21             = _mm_sub_pd(iz2,jz1);
1654             dx22             = _mm_sub_pd(ix2,jx2);
1655             dy22             = _mm_sub_pd(iy2,jy2);
1656             dz22             = _mm_sub_pd(iz2,jz2);
1657
1658             /* Calculate squared distance and things based on it */
1659             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1660             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1661             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1662             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1663             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1664             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1665             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1666             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1667             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1668
1669             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1670             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1671             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1672             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1673             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1674             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1675             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1676             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1677             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1678
1679             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1680             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1681             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1682             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1683             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1684             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1685             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1686             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1687             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1688
1689             fjx0             = _mm_setzero_pd();
1690             fjy0             = _mm_setzero_pd();
1691             fjz0             = _mm_setzero_pd();
1692             fjx1             = _mm_setzero_pd();
1693             fjy1             = _mm_setzero_pd();
1694             fjz1             = _mm_setzero_pd();
1695             fjx2             = _mm_setzero_pd();
1696             fjy2             = _mm_setzero_pd();
1697             fjz2             = _mm_setzero_pd();
1698
1699             /**************************
1700              * CALCULATE INTERACTIONS *
1701              **************************/
1702
1703             if (gmx_mm_any_lt(rsq00,rcutoff2))
1704             {
1705
1706             r00              = _mm_mul_pd(rsq00,rinv00);
1707
1708             /* EWALD ELECTROSTATICS */
1709
1710             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1711             ewrt             = _mm_mul_pd(r00,ewtabscale);
1712             ewitab           = _mm_cvttpd_epi32(ewrt);
1713 #ifdef __XOP__
1714             eweps            = _mm_frcz_pd(ewrt);
1715 #else
1716             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1717 #endif
1718             twoeweps         = _mm_add_pd(eweps,eweps);
1719             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1720                                          &ewtabF,&ewtabFn);
1721             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1722             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1723
1724             /* Analytical LJ-PME */
1725             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1726             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
1727             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1728             exponent         = gmx_simd_exp_d(ewcljrsq);
1729             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1730             poly             = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
1731             /* f6A = 6 * C6grid * (1 - poly) */
1732             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1733             /* f6B = C6grid * exponent * beta^6 */
1734             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1735             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1736             fvdw              = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1737
1738             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1739
1740             fscal            = _mm_add_pd(felec,fvdw);
1741
1742             fscal            = _mm_and_pd(fscal,cutoff_mask);
1743
1744             /* Update vectorial force */
1745             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1746             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1747             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1748
1749             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1750             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1751             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1752
1753             }
1754
1755             /**************************
1756              * CALCULATE INTERACTIONS *
1757              **************************/
1758
1759             if (gmx_mm_any_lt(rsq01,rcutoff2))
1760             {
1761
1762             r01              = _mm_mul_pd(rsq01,rinv01);
1763
1764             /* EWALD ELECTROSTATICS */
1765
1766             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1767             ewrt             = _mm_mul_pd(r01,ewtabscale);
1768             ewitab           = _mm_cvttpd_epi32(ewrt);
1769 #ifdef __XOP__
1770             eweps            = _mm_frcz_pd(ewrt);
1771 #else
1772             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1773 #endif
1774             twoeweps         = _mm_add_pd(eweps,eweps);
1775             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1776                                          &ewtabF,&ewtabFn);
1777             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1778             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1779
1780             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1781
1782             fscal            = felec;
1783
1784             fscal            = _mm_and_pd(fscal,cutoff_mask);
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             r02              = _mm_mul_pd(rsq02,rinv02);
1805
1806             /* EWALD ELECTROSTATICS */
1807
1808             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1809             ewrt             = _mm_mul_pd(r02,ewtabscale);
1810             ewitab           = _mm_cvttpd_epi32(ewrt);
1811 #ifdef __XOP__
1812             eweps            = _mm_frcz_pd(ewrt);
1813 #else
1814             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1815 #endif
1816             twoeweps         = _mm_add_pd(eweps,eweps);
1817             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1818                                          &ewtabF,&ewtabFn);
1819             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1820             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1821
1822             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1823
1824             fscal            = felec;
1825
1826             fscal            = _mm_and_pd(fscal,cutoff_mask);
1827
1828             /* Update vectorial force */
1829             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1830             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1831             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1832
1833             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1834             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1835             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1836
1837             }
1838
1839             /**************************
1840              * CALCULATE INTERACTIONS *
1841              **************************/
1842
1843             if (gmx_mm_any_lt(rsq10,rcutoff2))
1844             {
1845
1846             r10              = _mm_mul_pd(rsq10,rinv10);
1847
1848             /* EWALD ELECTROSTATICS */
1849
1850             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1851             ewrt             = _mm_mul_pd(r10,ewtabscale);
1852             ewitab           = _mm_cvttpd_epi32(ewrt);
1853 #ifdef __XOP__
1854             eweps            = _mm_frcz_pd(ewrt);
1855 #else
1856             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1857 #endif
1858             twoeweps         = _mm_add_pd(eweps,eweps);
1859             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1860                                          &ewtabF,&ewtabFn);
1861             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1862             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1863
1864             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1865
1866             fscal            = felec;
1867
1868             fscal            = _mm_and_pd(fscal,cutoff_mask);
1869
1870             /* Update vectorial force */
1871             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1872             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1873             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1874
1875             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1876             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1877             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1878
1879             }
1880
1881             /**************************
1882              * CALCULATE INTERACTIONS *
1883              **************************/
1884
1885             if (gmx_mm_any_lt(rsq11,rcutoff2))
1886             {
1887
1888             r11              = _mm_mul_pd(rsq11,rinv11);
1889
1890             /* EWALD ELECTROSTATICS */
1891
1892             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1893             ewrt             = _mm_mul_pd(r11,ewtabscale);
1894             ewitab           = _mm_cvttpd_epi32(ewrt);
1895 #ifdef __XOP__
1896             eweps            = _mm_frcz_pd(ewrt);
1897 #else
1898             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1899 #endif
1900             twoeweps         = _mm_add_pd(eweps,eweps);
1901             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1902                                          &ewtabF,&ewtabFn);
1903             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1904             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1905
1906             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1907
1908             fscal            = felec;
1909
1910             fscal            = _mm_and_pd(fscal,cutoff_mask);
1911
1912             /* Update vectorial force */
1913             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1914             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1915             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1916
1917             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1918             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1919             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1920
1921             }
1922
1923             /**************************
1924              * CALCULATE INTERACTIONS *
1925              **************************/
1926
1927             if (gmx_mm_any_lt(rsq12,rcutoff2))
1928             {
1929
1930             r12              = _mm_mul_pd(rsq12,rinv12);
1931
1932             /* EWALD ELECTROSTATICS */
1933
1934             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1935             ewrt             = _mm_mul_pd(r12,ewtabscale);
1936             ewitab           = _mm_cvttpd_epi32(ewrt);
1937 #ifdef __XOP__
1938             eweps            = _mm_frcz_pd(ewrt);
1939 #else
1940             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1941 #endif
1942             twoeweps         = _mm_add_pd(eweps,eweps);
1943             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1944                                          &ewtabF,&ewtabFn);
1945             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1946             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1947
1948             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1949
1950             fscal            = felec;
1951
1952             fscal            = _mm_and_pd(fscal,cutoff_mask);
1953
1954             /* Update vectorial force */
1955             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1956             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1957             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1958
1959             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1960             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1961             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1962
1963             }
1964
1965             /**************************
1966              * CALCULATE INTERACTIONS *
1967              **************************/
1968
1969             if (gmx_mm_any_lt(rsq20,rcutoff2))
1970             {
1971
1972             r20              = _mm_mul_pd(rsq20,rinv20);
1973
1974             /* EWALD ELECTROSTATICS */
1975
1976             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1977             ewrt             = _mm_mul_pd(r20,ewtabscale);
1978             ewitab           = _mm_cvttpd_epi32(ewrt);
1979 #ifdef __XOP__
1980             eweps            = _mm_frcz_pd(ewrt);
1981 #else
1982             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1983 #endif
1984             twoeweps         = _mm_add_pd(eweps,eweps);
1985             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1986                                          &ewtabF,&ewtabFn);
1987             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1988             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1989
1990             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1991
1992             fscal            = felec;
1993
1994             fscal            = _mm_and_pd(fscal,cutoff_mask);
1995
1996             /* Update vectorial force */
1997             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1998             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1999             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
2000
2001             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
2002             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
2003             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
2004
2005             }
2006
2007             /**************************
2008              * CALCULATE INTERACTIONS *
2009              **************************/
2010
2011             if (gmx_mm_any_lt(rsq21,rcutoff2))
2012             {
2013
2014             r21              = _mm_mul_pd(rsq21,rinv21);
2015
2016             /* EWALD ELECTROSTATICS */
2017
2018             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2019             ewrt             = _mm_mul_pd(r21,ewtabscale);
2020             ewitab           = _mm_cvttpd_epi32(ewrt);
2021 #ifdef __XOP__
2022             eweps            = _mm_frcz_pd(ewrt);
2023 #else
2024             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2025 #endif
2026             twoeweps         = _mm_add_pd(eweps,eweps);
2027             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2028                                          &ewtabF,&ewtabFn);
2029             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2030             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2031
2032             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2033
2034             fscal            = felec;
2035
2036             fscal            = _mm_and_pd(fscal,cutoff_mask);
2037
2038             /* Update vectorial force */
2039             fix2             = _mm_macc_pd(dx21,fscal,fix2);
2040             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
2041             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
2042
2043             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
2044             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
2045             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
2046
2047             }
2048
2049             /**************************
2050              * CALCULATE INTERACTIONS *
2051              **************************/
2052
2053             if (gmx_mm_any_lt(rsq22,rcutoff2))
2054             {
2055
2056             r22              = _mm_mul_pd(rsq22,rinv22);
2057
2058             /* EWALD ELECTROSTATICS */
2059
2060             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2061             ewrt             = _mm_mul_pd(r22,ewtabscale);
2062             ewitab           = _mm_cvttpd_epi32(ewrt);
2063 #ifdef __XOP__
2064             eweps            = _mm_frcz_pd(ewrt);
2065 #else
2066             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2067 #endif
2068             twoeweps         = _mm_add_pd(eweps,eweps);
2069             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
2070                                          &ewtabF,&ewtabFn);
2071             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2072             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2073
2074             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2075
2076             fscal            = felec;
2077
2078             fscal            = _mm_and_pd(fscal,cutoff_mask);
2079
2080             /* Update vectorial force */
2081             fix2             = _mm_macc_pd(dx22,fscal,fix2);
2082             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
2083             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
2084
2085             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
2086             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
2087             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
2088
2089             }
2090
2091             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2092
2093             /* Inner loop uses 399 flops */
2094         }
2095
2096         if(jidx<j_index_end)
2097         {
2098
2099             jnrA             = jjnr[jidx];
2100             j_coord_offsetA  = DIM*jnrA;
2101
2102             /* load j atom coordinates */
2103             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2104                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2105
2106             /* Calculate displacement vector */
2107             dx00             = _mm_sub_pd(ix0,jx0);
2108             dy00             = _mm_sub_pd(iy0,jy0);
2109             dz00             = _mm_sub_pd(iz0,jz0);
2110             dx01             = _mm_sub_pd(ix0,jx1);
2111             dy01             = _mm_sub_pd(iy0,jy1);
2112             dz01             = _mm_sub_pd(iz0,jz1);
2113             dx02             = _mm_sub_pd(ix0,jx2);
2114             dy02             = _mm_sub_pd(iy0,jy2);
2115             dz02             = _mm_sub_pd(iz0,jz2);
2116             dx10             = _mm_sub_pd(ix1,jx0);
2117             dy10             = _mm_sub_pd(iy1,jy0);
2118             dz10             = _mm_sub_pd(iz1,jz0);
2119             dx11             = _mm_sub_pd(ix1,jx1);
2120             dy11             = _mm_sub_pd(iy1,jy1);
2121             dz11             = _mm_sub_pd(iz1,jz1);
2122             dx12             = _mm_sub_pd(ix1,jx2);
2123             dy12             = _mm_sub_pd(iy1,jy2);
2124             dz12             = _mm_sub_pd(iz1,jz2);
2125             dx20             = _mm_sub_pd(ix2,jx0);
2126             dy20             = _mm_sub_pd(iy2,jy0);
2127             dz20             = _mm_sub_pd(iz2,jz0);
2128             dx21             = _mm_sub_pd(ix2,jx1);
2129             dy21             = _mm_sub_pd(iy2,jy1);
2130             dz21             = _mm_sub_pd(iz2,jz1);
2131             dx22             = _mm_sub_pd(ix2,jx2);
2132             dy22             = _mm_sub_pd(iy2,jy2);
2133             dz22             = _mm_sub_pd(iz2,jz2);
2134
2135             /* Calculate squared distance and things based on it */
2136             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2137             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
2138             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
2139             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
2140             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2141             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2142             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
2143             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2144             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2145
2146             rinv00           = gmx_mm_invsqrt_pd(rsq00);
2147             rinv01           = gmx_mm_invsqrt_pd(rsq01);
2148             rinv02           = gmx_mm_invsqrt_pd(rsq02);
2149             rinv10           = gmx_mm_invsqrt_pd(rsq10);
2150             rinv11           = gmx_mm_invsqrt_pd(rsq11);
2151             rinv12           = gmx_mm_invsqrt_pd(rsq12);
2152             rinv20           = gmx_mm_invsqrt_pd(rsq20);
2153             rinv21           = gmx_mm_invsqrt_pd(rsq21);
2154             rinv22           = gmx_mm_invsqrt_pd(rsq22);
2155
2156             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
2157             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
2158             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
2159             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
2160             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
2161             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
2162             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
2163             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
2164             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
2165
2166             fjx0             = _mm_setzero_pd();
2167             fjy0             = _mm_setzero_pd();
2168             fjz0             = _mm_setzero_pd();
2169             fjx1             = _mm_setzero_pd();
2170             fjy1             = _mm_setzero_pd();
2171             fjz1             = _mm_setzero_pd();
2172             fjx2             = _mm_setzero_pd();
2173             fjy2             = _mm_setzero_pd();
2174             fjz2             = _mm_setzero_pd();
2175
2176             /**************************
2177              * CALCULATE INTERACTIONS *
2178              **************************/
2179
2180             if (gmx_mm_any_lt(rsq00,rcutoff2))
2181             {
2182
2183             r00              = _mm_mul_pd(rsq00,rinv00);
2184
2185             /* EWALD ELECTROSTATICS */
2186
2187             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2188             ewrt             = _mm_mul_pd(r00,ewtabscale);
2189             ewitab           = _mm_cvttpd_epi32(ewrt);
2190 #ifdef __XOP__
2191             eweps            = _mm_frcz_pd(ewrt);
2192 #else
2193             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2194 #endif
2195             twoeweps         = _mm_add_pd(eweps,eweps);
2196             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2197             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2198             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
2199
2200             /* Analytical LJ-PME */
2201             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2202             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
2203             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
2204             exponent         = gmx_simd_exp_d(ewcljrsq);
2205             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2206             poly             = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
2207             /* f6A = 6 * C6grid * (1 - poly) */
2208             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
2209             /* f6B = C6grid * exponent * beta^6 */
2210             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
2211             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2212             fvdw              = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
2213
2214             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
2215
2216             fscal            = _mm_add_pd(felec,fvdw);
2217
2218             fscal            = _mm_and_pd(fscal,cutoff_mask);
2219
2220             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2221
2222             /* Update vectorial force */
2223             fix0             = _mm_macc_pd(dx00,fscal,fix0);
2224             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
2225             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
2226
2227             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
2228             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
2229             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
2230
2231             }
2232
2233             /**************************
2234              * CALCULATE INTERACTIONS *
2235              **************************/
2236
2237             if (gmx_mm_any_lt(rsq01,rcutoff2))
2238             {
2239
2240             r01              = _mm_mul_pd(rsq01,rinv01);
2241
2242             /* EWALD ELECTROSTATICS */
2243
2244             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2245             ewrt             = _mm_mul_pd(r01,ewtabscale);
2246             ewitab           = _mm_cvttpd_epi32(ewrt);
2247 #ifdef __XOP__
2248             eweps            = _mm_frcz_pd(ewrt);
2249 #else
2250             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2251 #endif
2252             twoeweps         = _mm_add_pd(eweps,eweps);
2253             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2254             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2255             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2256
2257             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
2258
2259             fscal            = felec;
2260
2261             fscal            = _mm_and_pd(fscal,cutoff_mask);
2262
2263             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2264
2265             /* Update vectorial force */
2266             fix0             = _mm_macc_pd(dx01,fscal,fix0);
2267             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
2268             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
2269
2270             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
2271             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
2272             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
2273
2274             }
2275
2276             /**************************
2277              * CALCULATE INTERACTIONS *
2278              **************************/
2279
2280             if (gmx_mm_any_lt(rsq02,rcutoff2))
2281             {
2282
2283             r02              = _mm_mul_pd(rsq02,rinv02);
2284
2285             /* EWALD ELECTROSTATICS */
2286
2287             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2288             ewrt             = _mm_mul_pd(r02,ewtabscale);
2289             ewitab           = _mm_cvttpd_epi32(ewrt);
2290 #ifdef __XOP__
2291             eweps            = _mm_frcz_pd(ewrt);
2292 #else
2293             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2294 #endif
2295             twoeweps         = _mm_add_pd(eweps,eweps);
2296             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2297             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2298             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2299
2300             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
2301
2302             fscal            = felec;
2303
2304             fscal            = _mm_and_pd(fscal,cutoff_mask);
2305
2306             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2307
2308             /* Update vectorial force */
2309             fix0             = _mm_macc_pd(dx02,fscal,fix0);
2310             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
2311             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
2312
2313             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
2314             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
2315             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
2316
2317             }
2318
2319             /**************************
2320              * CALCULATE INTERACTIONS *
2321              **************************/
2322
2323             if (gmx_mm_any_lt(rsq10,rcutoff2))
2324             {
2325
2326             r10              = _mm_mul_pd(rsq10,rinv10);
2327
2328             /* EWALD ELECTROSTATICS */
2329
2330             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2331             ewrt             = _mm_mul_pd(r10,ewtabscale);
2332             ewitab           = _mm_cvttpd_epi32(ewrt);
2333 #ifdef __XOP__
2334             eweps            = _mm_frcz_pd(ewrt);
2335 #else
2336             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2337 #endif
2338             twoeweps         = _mm_add_pd(eweps,eweps);
2339             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2340             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2341             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2342
2343             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
2344
2345             fscal            = felec;
2346
2347             fscal            = _mm_and_pd(fscal,cutoff_mask);
2348
2349             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2350
2351             /* Update vectorial force */
2352             fix1             = _mm_macc_pd(dx10,fscal,fix1);
2353             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
2354             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
2355
2356             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
2357             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
2358             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
2359
2360             }
2361
2362             /**************************
2363              * CALCULATE INTERACTIONS *
2364              **************************/
2365
2366             if (gmx_mm_any_lt(rsq11,rcutoff2))
2367             {
2368
2369             r11              = _mm_mul_pd(rsq11,rinv11);
2370
2371             /* EWALD ELECTROSTATICS */
2372
2373             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2374             ewrt             = _mm_mul_pd(r11,ewtabscale);
2375             ewitab           = _mm_cvttpd_epi32(ewrt);
2376 #ifdef __XOP__
2377             eweps            = _mm_frcz_pd(ewrt);
2378 #else
2379             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2380 #endif
2381             twoeweps         = _mm_add_pd(eweps,eweps);
2382             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2383             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2384             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2385
2386             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2387
2388             fscal            = felec;
2389
2390             fscal            = _mm_and_pd(fscal,cutoff_mask);
2391
2392             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2393
2394             /* Update vectorial force */
2395             fix1             = _mm_macc_pd(dx11,fscal,fix1);
2396             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
2397             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
2398
2399             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
2400             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
2401             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
2402
2403             }
2404
2405             /**************************
2406              * CALCULATE INTERACTIONS *
2407              **************************/
2408
2409             if (gmx_mm_any_lt(rsq12,rcutoff2))
2410             {
2411
2412             r12              = _mm_mul_pd(rsq12,rinv12);
2413
2414             /* EWALD ELECTROSTATICS */
2415
2416             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2417             ewrt             = _mm_mul_pd(r12,ewtabscale);
2418             ewitab           = _mm_cvttpd_epi32(ewrt);
2419 #ifdef __XOP__
2420             eweps            = _mm_frcz_pd(ewrt);
2421 #else
2422             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2423 #endif
2424             twoeweps         = _mm_add_pd(eweps,eweps);
2425             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2426             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2427             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2428
2429             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2430
2431             fscal            = felec;
2432
2433             fscal            = _mm_and_pd(fscal,cutoff_mask);
2434
2435             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2436
2437             /* Update vectorial force */
2438             fix1             = _mm_macc_pd(dx12,fscal,fix1);
2439             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
2440             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
2441
2442             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
2443             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
2444             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
2445
2446             }
2447
2448             /**************************
2449              * CALCULATE INTERACTIONS *
2450              **************************/
2451
2452             if (gmx_mm_any_lt(rsq20,rcutoff2))
2453             {
2454
2455             r20              = _mm_mul_pd(rsq20,rinv20);
2456
2457             /* EWALD ELECTROSTATICS */
2458
2459             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2460             ewrt             = _mm_mul_pd(r20,ewtabscale);
2461             ewitab           = _mm_cvttpd_epi32(ewrt);
2462 #ifdef __XOP__
2463             eweps            = _mm_frcz_pd(ewrt);
2464 #else
2465             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2466 #endif
2467             twoeweps         = _mm_add_pd(eweps,eweps);
2468             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2469             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2470             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2471
2472             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2473
2474             fscal            = felec;
2475
2476             fscal            = _mm_and_pd(fscal,cutoff_mask);
2477
2478             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2479
2480             /* Update vectorial force */
2481             fix2             = _mm_macc_pd(dx20,fscal,fix2);
2482             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
2483             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
2484
2485             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
2486             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
2487             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
2488
2489             }
2490
2491             /**************************
2492              * CALCULATE INTERACTIONS *
2493              **************************/
2494
2495             if (gmx_mm_any_lt(rsq21,rcutoff2))
2496             {
2497
2498             r21              = _mm_mul_pd(rsq21,rinv21);
2499
2500             /* EWALD ELECTROSTATICS */
2501
2502             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2503             ewrt             = _mm_mul_pd(r21,ewtabscale);
2504             ewitab           = _mm_cvttpd_epi32(ewrt);
2505 #ifdef __XOP__
2506             eweps            = _mm_frcz_pd(ewrt);
2507 #else
2508             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2509 #endif
2510             twoeweps         = _mm_add_pd(eweps,eweps);
2511             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2512             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2513             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2514
2515             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2516
2517             fscal            = felec;
2518
2519             fscal            = _mm_and_pd(fscal,cutoff_mask);
2520
2521             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2522
2523             /* Update vectorial force */
2524             fix2             = _mm_macc_pd(dx21,fscal,fix2);
2525             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
2526             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
2527
2528             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
2529             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
2530             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
2531
2532             }
2533
2534             /**************************
2535              * CALCULATE INTERACTIONS *
2536              **************************/
2537
2538             if (gmx_mm_any_lt(rsq22,rcutoff2))
2539             {
2540
2541             r22              = _mm_mul_pd(rsq22,rinv22);
2542
2543             /* EWALD ELECTROSTATICS */
2544
2545             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2546             ewrt             = _mm_mul_pd(r22,ewtabscale);
2547             ewitab           = _mm_cvttpd_epi32(ewrt);
2548 #ifdef __XOP__
2549             eweps            = _mm_frcz_pd(ewrt);
2550 #else
2551             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2552 #endif
2553             twoeweps         = _mm_add_pd(eweps,eweps);
2554             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2555             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2556             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2557
2558             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2559
2560             fscal            = felec;
2561
2562             fscal            = _mm_and_pd(fscal,cutoff_mask);
2563
2564             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2565
2566             /* Update vectorial force */
2567             fix2             = _mm_macc_pd(dx22,fscal,fix2);
2568             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
2569             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
2570
2571             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
2572             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
2573             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
2574
2575             }
2576
2577             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2578
2579             /* Inner loop uses 399 flops */
2580         }
2581
2582         /* End of innermost loop */
2583
2584         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2585                                               f+i_coord_offset,fshift+i_shift_offset);
2586
2587         /* Increment number of inner iterations */
2588         inneriter                  += j_index_end - j_index_start;
2589
2590         /* Outer loop uses 18 flops */
2591     }
2592
2593     /* Increment number of outer iterations */
2594     outeriter        += nri;
2595
2596     /* Update outer/inner flops */
2597
2598     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*399);
2599 }