src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sse4_1_double
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwjidx0A,vdwjidx0B;
  87     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  93     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  94     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  95     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  96     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  99     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 102     real             *charge;
 103     int              nvdwtype;
 104     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 105     int              *vdwtype;
 106     real             *vdwparam;
 107     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 108     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 109     __m128i          ewitab;
 110     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 111     real             *ewtab;
 112     __m128d          dummy_mask,cutoff_mask;
 113     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 114     __m128d          one     = _mm_set1_pd(1.0);
 115     __m128d          two     = _mm_set1_pd(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm_set1_pd(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 134     ewtab            = fr->ic->tabq_coul_FDV0;
 135     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 136     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 141     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 142     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     jq0              = _mm_set1_pd(charge[inr+0]);
 146     jq1              = _mm_set1_pd(charge[inr+1]);
 147     jq2              = _mm_set1_pd(charge[inr+2]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     qq00             = _mm_mul_pd(iq0,jq0);
 150     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 151     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 152     qq01             = _mm_mul_pd(iq0,jq1);
 153     qq02             = _mm_mul_pd(iq0,jq2);
 154     qq10             = _mm_mul_pd(iq1,jq0);
 155     qq11             = _mm_mul_pd(iq1,jq1);
 156     qq12             = _mm_mul_pd(iq1,jq2);
 157     qq20             = _mm_mul_pd(iq2,jq0);
 158     qq21             = _mm_mul_pd(iq2,jq1);
 159     qq22             = _mm_mul_pd(iq2,jq2);
 160
 161     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 162     rcutoff_scalar   = fr->rcoulomb;
 163     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 164     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 165
 166     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 167     rvdw             = _mm_set1_pd(fr->rvdw);
 168
 169     /* Avoid stupid compiler warnings */
 170     jnrA = jnrB = 0;
 171     j_coord_offsetA = 0;
 172     j_coord_offsetB = 0;
 173
 174     outeriter        = 0;
 175     inneriter        = 0;
 176
 177     /* Start outer loop over neighborlists */
 178     for(iidx=0; iidx<nri; iidx++)
 179     {
 180         /* Load shift vector for this list */
 181         i_shift_offset   = DIM*shiftidx[iidx];
 182
 183         /* Load limits for loop over neighbors */
 184         j_index_start    = jindex[iidx];
 185         j_index_end      = jindex[iidx+1];
 186
 187         /* Get outer coordinate index */
 188         inr              = iinr[iidx];
 189         i_coord_offset   = DIM*inr;
 190
 191         /* Load i particle coords and add shift vector */
 192         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 193                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 194
 195         fix0             = _mm_setzero_pd();
 196         fiy0             = _mm_setzero_pd();
 197         fiz0             = _mm_setzero_pd();
 198         fix1             = _mm_setzero_pd();
 199         fiy1             = _mm_setzero_pd();
 200         fiz1             = _mm_setzero_pd();
 201         fix2             = _mm_setzero_pd();
 202         fiy2             = _mm_setzero_pd();
 203         fiz2             = _mm_setzero_pd();
 204
 205         /* Reset potential sums */
 206         velecsum         = _mm_setzero_pd();
 207         vvdwsum          = _mm_setzero_pd();
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 211         {
 212
 213             /* Get j neighbor index, and coordinate index */
 214             jnrA             = jjnr[jidx];
 215             jnrB             = jjnr[jidx+1];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218
 219             /* load j atom coordinates */
 220             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 221                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 222
 223             /* Calculate displacement vector */
 224             dx00             = _mm_sub_pd(ix0,jx0);
 225             dy00             = _mm_sub_pd(iy0,jy0);
 226             dz00             = _mm_sub_pd(iz0,jz0);
 227             dx01             = _mm_sub_pd(ix0,jx1);
 228             dy01             = _mm_sub_pd(iy0,jy1);
 229             dz01             = _mm_sub_pd(iz0,jz1);
 230             dx02             = _mm_sub_pd(ix0,jx2);
 231             dy02             = _mm_sub_pd(iy0,jy2);
 232             dz02             = _mm_sub_pd(iz0,jz2);
 233             dx10             = _mm_sub_pd(ix1,jx0);
 234             dy10             = _mm_sub_pd(iy1,jy0);
 235             dz10             = _mm_sub_pd(iz1,jz0);
 236             dx11             = _mm_sub_pd(ix1,jx1);
 237             dy11             = _mm_sub_pd(iy1,jy1);
 238             dz11             = _mm_sub_pd(iz1,jz1);
 239             dx12             = _mm_sub_pd(ix1,jx2);
 240             dy12             = _mm_sub_pd(iy1,jy2);
 241             dz12             = _mm_sub_pd(iz1,jz2);
 242             dx20             = _mm_sub_pd(ix2,jx0);
 243             dy20             = _mm_sub_pd(iy2,jy0);
 244             dz20             = _mm_sub_pd(iz2,jz0);
 245             dx21             = _mm_sub_pd(ix2,jx1);
 246             dy21             = _mm_sub_pd(iy2,jy1);
 247             dz21             = _mm_sub_pd(iz2,jz1);
 248             dx22             = _mm_sub_pd(ix2,jx2);
 249             dy22             = _mm_sub_pd(iy2,jy2);
 250             dz22             = _mm_sub_pd(iz2,jz2);
 251
 252             /* Calculate squared distance and things based on it */
 253             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 254             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 255             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 256             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 257             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 258             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 259             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 260             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 261             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 262
 263             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 264             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 265             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 266             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 267             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 268             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 269             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 270             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 271             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 272
 273             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 274             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 275             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 276             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 277             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 278             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 279             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 280             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 281             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 282
 283             fjx0             = _mm_setzero_pd();
 284             fjy0             = _mm_setzero_pd();
 285             fjz0             = _mm_setzero_pd();
 286             fjx1             = _mm_setzero_pd();
 287             fjy1             = _mm_setzero_pd();
 288             fjz1             = _mm_setzero_pd();
 289             fjx2             = _mm_setzero_pd();
 290             fjy2             = _mm_setzero_pd();
 291             fjz2             = _mm_setzero_pd();
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             if (gmx_mm_any_lt(rsq00,rcutoff2))
 298             {
 299
 300             r00              = _mm_mul_pd(rsq00,rinv00);
 301
 302             /* EWALD ELECTROSTATICS */
 303
 304             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 305             ewrt             = _mm_mul_pd(r00,ewtabscale);
 306             ewitab           = _mm_cvttpd_epi32(ewrt);
 307             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 308             ewitab           = _mm_slli_epi32(ewitab,2);
 309             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 310             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 311             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 312             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 313             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 314             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 315             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 316             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 317             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 318             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 319
 320             /* LENNARD-JONES DISPERSION/REPULSION */
 321
 322             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 323             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 324             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 325             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 326                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 327             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 328
 329             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 330
 331             /* Update potential sum for this i atom from the interaction with this j atom. */
 332             velec            = _mm_and_pd(velec,cutoff_mask);
 333             velecsum         = _mm_add_pd(velecsum,velec);
 334             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 335             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 336
 337             fscal            = _mm_add_pd(felec,fvdw);
 338
 339             fscal            = _mm_and_pd(fscal,cutoff_mask);
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = _mm_mul_pd(fscal,dx00);
 343             ty               = _mm_mul_pd(fscal,dy00);
 344             tz               = _mm_mul_pd(fscal,dz00);
 345
 346             /* Update vectorial force */
 347             fix0             = _mm_add_pd(fix0,tx);
 348             fiy0             = _mm_add_pd(fiy0,ty);
 349             fiz0             = _mm_add_pd(fiz0,tz);
 350
 351             fjx0             = _mm_add_pd(fjx0,tx);
 352             fjy0             = _mm_add_pd(fjy0,ty);
 353             fjz0             = _mm_add_pd(fjz0,tz);
 354
 355             }
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             if (gmx_mm_any_lt(rsq01,rcutoff2))
 362             {
 363
 364             r01              = _mm_mul_pd(rsq01,rinv01);
 365
 366             /* EWALD ELECTROSTATICS */
 367
 368             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 369             ewrt             = _mm_mul_pd(r01,ewtabscale);
 370             ewitab           = _mm_cvttpd_epi32(ewrt);
 371             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 372             ewitab           = _mm_slli_epi32(ewitab,2);
 373             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 374             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 375             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 376             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 377             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 378             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 379             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 380             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 381             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
 382             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 383
 384             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 385
 386             /* Update potential sum for this i atom from the interaction with this j atom. */
 387             velec            = _mm_and_pd(velec,cutoff_mask);
 388             velecsum         = _mm_add_pd(velecsum,velec);
 389
 390             fscal            = felec;
 391
 392             fscal            = _mm_and_pd(fscal,cutoff_mask);
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = _mm_mul_pd(fscal,dx01);
 396             ty               = _mm_mul_pd(fscal,dy01);
 397             tz               = _mm_mul_pd(fscal,dz01);
 398
 399             /* Update vectorial force */
 400             fix0             = _mm_add_pd(fix0,tx);
 401             fiy0             = _mm_add_pd(fiy0,ty);
 402             fiz0             = _mm_add_pd(fiz0,tz);
 403
 404             fjx1             = _mm_add_pd(fjx1,tx);
 405             fjy1             = _mm_add_pd(fjy1,ty);
 406             fjz1             = _mm_add_pd(fjz1,tz);
 407
 408             }
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             if (gmx_mm_any_lt(rsq02,rcutoff2))
 415             {
 416
 417             r02              = _mm_mul_pd(rsq02,rinv02);
 418
 419             /* EWALD ELECTROSTATICS */
 420
 421             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 422             ewrt             = _mm_mul_pd(r02,ewtabscale);
 423             ewitab           = _mm_cvttpd_epi32(ewrt);
 424             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 425             ewitab           = _mm_slli_epi32(ewitab,2);
 426             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 427             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 428             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 429             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 430             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 431             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 432             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 433             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 434             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
 435             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 436
 437             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 438
 439             /* Update potential sum for this i atom from the interaction with this j atom. */
 440             velec            = _mm_and_pd(velec,cutoff_mask);
 441             velecsum         = _mm_add_pd(velecsum,velec);
 442
 443             fscal            = felec;
 444
 445             fscal            = _mm_and_pd(fscal,cutoff_mask);
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = _mm_mul_pd(fscal,dx02);
 449             ty               = _mm_mul_pd(fscal,dy02);
 450             tz               = _mm_mul_pd(fscal,dz02);
 451
 452             /* Update vectorial force */
 453             fix0             = _mm_add_pd(fix0,tx);
 454             fiy0             = _mm_add_pd(fiy0,ty);
 455             fiz0             = _mm_add_pd(fiz0,tz);
 456
 457             fjx2             = _mm_add_pd(fjx2,tx);
 458             fjy2             = _mm_add_pd(fjy2,ty);
 459             fjz2             = _mm_add_pd(fjz2,tz);
 460
 461             }
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             if (gmx_mm_any_lt(rsq10,rcutoff2))
 468             {
 469
 470             r10              = _mm_mul_pd(rsq10,rinv10);
 471
 472             /* EWALD ELECTROSTATICS */
 473
 474             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 475             ewrt             = _mm_mul_pd(r10,ewtabscale);
 476             ewitab           = _mm_cvttpd_epi32(ewrt);
 477             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 478             ewitab           = _mm_slli_epi32(ewitab,2);
 479             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 480             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 481             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 482             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 483             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 484             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 485             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 486             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 487             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
 488             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 489
 490             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 491
 492             /* Update potential sum for this i atom from the interaction with this j atom. */
 493             velec            = _mm_and_pd(velec,cutoff_mask);
 494             velecsum         = _mm_add_pd(velecsum,velec);
 495
 496             fscal            = felec;
 497
 498             fscal            = _mm_and_pd(fscal,cutoff_mask);
 499
 500             /* Calculate temporary vectorial force */
 501             tx               = _mm_mul_pd(fscal,dx10);
 502             ty               = _mm_mul_pd(fscal,dy10);
 503             tz               = _mm_mul_pd(fscal,dz10);
 504
 505             /* Update vectorial force */
 506             fix1             = _mm_add_pd(fix1,tx);
 507             fiy1             = _mm_add_pd(fiy1,ty);
 508             fiz1             = _mm_add_pd(fiz1,tz);
 509
 510             fjx0             = _mm_add_pd(fjx0,tx);
 511             fjy0             = _mm_add_pd(fjy0,ty);
 512             fjz0             = _mm_add_pd(fjz0,tz);
 513
 514             }
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             if (gmx_mm_any_lt(rsq11,rcutoff2))
 521             {
 522
 523             r11              = _mm_mul_pd(rsq11,rinv11);
 524
 525             /* EWALD ELECTROSTATICS */
 526
 527             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 528             ewrt             = _mm_mul_pd(r11,ewtabscale);
 529             ewitab           = _mm_cvttpd_epi32(ewrt);
 530             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 531             ewitab           = _mm_slli_epi32(ewitab,2);
 532             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 533             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 534             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 535             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 536             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 537             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 538             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 539             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 540             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
 541             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 542
 543             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 544
 545             /* Update potential sum for this i atom from the interaction with this j atom. */
 546             velec            = _mm_and_pd(velec,cutoff_mask);
 547             velecsum         = _mm_add_pd(velecsum,velec);
 548
 549             fscal            = felec;
 550
 551             fscal            = _mm_and_pd(fscal,cutoff_mask);
 552
 553             /* Calculate temporary vectorial force */
 554             tx               = _mm_mul_pd(fscal,dx11);
 555             ty               = _mm_mul_pd(fscal,dy11);
 556             tz               = _mm_mul_pd(fscal,dz11);
 557
 558             /* Update vectorial force */
 559             fix1             = _mm_add_pd(fix1,tx);
 560             fiy1             = _mm_add_pd(fiy1,ty);
 561             fiz1             = _mm_add_pd(fiz1,tz);
 562
 563             fjx1             = _mm_add_pd(fjx1,tx);
 564             fjy1             = _mm_add_pd(fjy1,ty);
 565             fjz1             = _mm_add_pd(fjz1,tz);
 566
 567             }
 568
 569             /**************************
 570              * CALCULATE INTERACTIONS *
 571              **************************/
 572
 573             if (gmx_mm_any_lt(rsq12,rcutoff2))
 574             {
 575
 576             r12              = _mm_mul_pd(rsq12,rinv12);
 577
 578             /* EWALD ELECTROSTATICS */
 579
 580             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 581             ewrt             = _mm_mul_pd(r12,ewtabscale);
 582             ewitab           = _mm_cvttpd_epi32(ewrt);
 583             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 584             ewitab           = _mm_slli_epi32(ewitab,2);
 585             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 586             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 587             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 588             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 589             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 590             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 591             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 592             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 593             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
 594             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 595
 596             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 597
 598             /* Update potential sum for this i atom from the interaction with this j atom. */
 599             velec            = _mm_and_pd(velec,cutoff_mask);
 600             velecsum         = _mm_add_pd(velecsum,velec);
 601
 602             fscal            = felec;
 603
 604             fscal            = _mm_and_pd(fscal,cutoff_mask);
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = _mm_mul_pd(fscal,dx12);
 608             ty               = _mm_mul_pd(fscal,dy12);
 609             tz               = _mm_mul_pd(fscal,dz12);
 610
 611             /* Update vectorial force */
 612             fix1             = _mm_add_pd(fix1,tx);
 613             fiy1             = _mm_add_pd(fiy1,ty);
 614             fiz1             = _mm_add_pd(fiz1,tz);
 615
 616             fjx2             = _mm_add_pd(fjx2,tx);
 617             fjy2             = _mm_add_pd(fjy2,ty);
 618             fjz2             = _mm_add_pd(fjz2,tz);
 619
 620             }
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             if (gmx_mm_any_lt(rsq20,rcutoff2))
 627             {
 628
 629             r20              = _mm_mul_pd(rsq20,rinv20);
 630
 631             /* EWALD ELECTROSTATICS */
 632
 633             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 634             ewrt             = _mm_mul_pd(r20,ewtabscale);
 635             ewitab           = _mm_cvttpd_epi32(ewrt);
 636             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 637             ewitab           = _mm_slli_epi32(ewitab,2);
 638             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 639             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 640             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 641             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 642             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 643             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 644             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 645             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 646             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
 647             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 648
 649             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 650
 651             /* Update potential sum for this i atom from the interaction with this j atom. */
 652             velec            = _mm_and_pd(velec,cutoff_mask);
 653             velecsum         = _mm_add_pd(velecsum,velec);
 654
 655             fscal            = felec;
 656
 657             fscal            = _mm_and_pd(fscal,cutoff_mask);
 658
 659             /* Calculate temporary vectorial force */
 660             tx               = _mm_mul_pd(fscal,dx20);
 661             ty               = _mm_mul_pd(fscal,dy20);
 662             tz               = _mm_mul_pd(fscal,dz20);
 663
 664             /* Update vectorial force */
 665             fix2             = _mm_add_pd(fix2,tx);
 666             fiy2             = _mm_add_pd(fiy2,ty);
 667             fiz2             = _mm_add_pd(fiz2,tz);
 668
 669             fjx0             = _mm_add_pd(fjx0,tx);
 670             fjy0             = _mm_add_pd(fjy0,ty);
 671             fjz0             = _mm_add_pd(fjz0,tz);
 672
 673             }
 674
 675             /**************************
 676              * CALCULATE INTERACTIONS *
 677              **************************/
 678
 679             if (gmx_mm_any_lt(rsq21,rcutoff2))
 680             {
 681
 682             r21              = _mm_mul_pd(rsq21,rinv21);
 683
 684             /* EWALD ELECTROSTATICS */
 685
 686             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 687             ewrt             = _mm_mul_pd(r21,ewtabscale);
 688             ewitab           = _mm_cvttpd_epi32(ewrt);
 689             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 690             ewitab           = _mm_slli_epi32(ewitab,2);
 691             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 692             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 693             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 694             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 695             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 696             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 697             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 698             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 699             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
 700             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 701
 702             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 703
 704             /* Update potential sum for this i atom from the interaction with this j atom. */
 705             velec            = _mm_and_pd(velec,cutoff_mask);
 706             velecsum         = _mm_add_pd(velecsum,velec);
 707
 708             fscal            = felec;
 709
 710             fscal            = _mm_and_pd(fscal,cutoff_mask);
 711
 712             /* Calculate temporary vectorial force */
 713             tx               = _mm_mul_pd(fscal,dx21);
 714             ty               = _mm_mul_pd(fscal,dy21);
 715             tz               = _mm_mul_pd(fscal,dz21);
 716
 717             /* Update vectorial force */
 718             fix2             = _mm_add_pd(fix2,tx);
 719             fiy2             = _mm_add_pd(fiy2,ty);
 720             fiz2             = _mm_add_pd(fiz2,tz);
 721
 722             fjx1             = _mm_add_pd(fjx1,tx);
 723             fjy1             = _mm_add_pd(fjy1,ty);
 724             fjz1             = _mm_add_pd(fjz1,tz);
 725
 726             }
 727
 728             /**************************
 729              * CALCULATE INTERACTIONS *
 730              **************************/
 731
 732             if (gmx_mm_any_lt(rsq22,rcutoff2))
 733             {
 734
 735             r22              = _mm_mul_pd(rsq22,rinv22);
 736
 737             /* EWALD ELECTROSTATICS */
 738
 739             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 740             ewrt             = _mm_mul_pd(r22,ewtabscale);
 741             ewitab           = _mm_cvttpd_epi32(ewrt);
 742             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 743             ewitab           = _mm_slli_epi32(ewitab,2);
 744             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 745             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 746             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 747             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 748             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 749             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 750             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 751             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 752             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
 753             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 754
 755             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 756
 757             /* Update potential sum for this i atom from the interaction with this j atom. */
 758             velec            = _mm_and_pd(velec,cutoff_mask);
 759             velecsum         = _mm_add_pd(velecsum,velec);
 760
 761             fscal            = felec;
 762
 763             fscal            = _mm_and_pd(fscal,cutoff_mask);
 764
 765             /* Calculate temporary vectorial force */
 766             tx               = _mm_mul_pd(fscal,dx22);
 767             ty               = _mm_mul_pd(fscal,dy22);
 768             tz               = _mm_mul_pd(fscal,dz22);
 769
 770             /* Update vectorial force */
 771             fix2             = _mm_add_pd(fix2,tx);
 772             fiy2             = _mm_add_pd(fiy2,ty);
 773             fiz2             = _mm_add_pd(fiz2,tz);
 774
 775             fjx2             = _mm_add_pd(fjx2,tx);
 776             fjy2             = _mm_add_pd(fjy2,ty);
 777             fjz2             = _mm_add_pd(fjz2,tz);
 778
 779             }
 780
 781             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 782
 783             /* Inner loop uses 432 flops */
 784         }
 785
 786         if(jidx<j_index_end)
 787         {
 788
 789             jnrA             = jjnr[jidx];
 790             j_coord_offsetA  = DIM*jnrA;
 791
 792             /* load j atom coordinates */
 793             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 794                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 795
 796             /* Calculate displacement vector */
 797             dx00             = _mm_sub_pd(ix0,jx0);
 798             dy00             = _mm_sub_pd(iy0,jy0);
 799             dz00             = _mm_sub_pd(iz0,jz0);
 800             dx01             = _mm_sub_pd(ix0,jx1);
 801             dy01             = _mm_sub_pd(iy0,jy1);
 802             dz01             = _mm_sub_pd(iz0,jz1);
 803             dx02             = _mm_sub_pd(ix0,jx2);
 804             dy02             = _mm_sub_pd(iy0,jy2);
 805             dz02             = _mm_sub_pd(iz0,jz2);
 806             dx10             = _mm_sub_pd(ix1,jx0);
 807             dy10             = _mm_sub_pd(iy1,jy0);
 808             dz10             = _mm_sub_pd(iz1,jz0);
 809             dx11             = _mm_sub_pd(ix1,jx1);
 810             dy11             = _mm_sub_pd(iy1,jy1);
 811             dz11             = _mm_sub_pd(iz1,jz1);
 812             dx12             = _mm_sub_pd(ix1,jx2);
 813             dy12             = _mm_sub_pd(iy1,jy2);
 814             dz12             = _mm_sub_pd(iz1,jz2);
 815             dx20             = _mm_sub_pd(ix2,jx0);
 816             dy20             = _mm_sub_pd(iy2,jy0);
 817             dz20             = _mm_sub_pd(iz2,jz0);
 818             dx21             = _mm_sub_pd(ix2,jx1);
 819             dy21             = _mm_sub_pd(iy2,jy1);
 820             dz21             = _mm_sub_pd(iz2,jz1);
 821             dx22             = _mm_sub_pd(ix2,jx2);
 822             dy22             = _mm_sub_pd(iy2,jy2);
 823             dz22             = _mm_sub_pd(iz2,jz2);
 824
 825             /* Calculate squared distance and things based on it */
 826             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 827             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 828             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 829             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 830             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 831             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 832             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 833             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 834             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 835
 836             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 837             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 838             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 839             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 840             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 841             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 842             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 843             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 844             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 845
 846             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 847             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 848             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 849             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 850             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 851             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 852             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 853             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 854             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 855
 856             fjx0             = _mm_setzero_pd();
 857             fjy0             = _mm_setzero_pd();
 858             fjz0             = _mm_setzero_pd();
 859             fjx1             = _mm_setzero_pd();
 860             fjy1             = _mm_setzero_pd();
 861             fjz1             = _mm_setzero_pd();
 862             fjx2             = _mm_setzero_pd();
 863             fjy2             = _mm_setzero_pd();
 864             fjz2             = _mm_setzero_pd();
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             if (gmx_mm_any_lt(rsq00,rcutoff2))
 871             {
 872
 873             r00              = _mm_mul_pd(rsq00,rinv00);
 874
 875             /* EWALD ELECTROSTATICS */
 876
 877             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 878             ewrt             = _mm_mul_pd(r00,ewtabscale);
 879             ewitab           = _mm_cvttpd_epi32(ewrt);
 880             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 881             ewitab           = _mm_slli_epi32(ewitab,2);
 882             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 883             ewtabD           = _mm_setzero_pd();
 884             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 885             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 886             ewtabFn          = _mm_setzero_pd();
 887             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 888             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 889             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 890             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
 891             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 892
 893             /* LENNARD-JONES DISPERSION/REPULSION */
 894
 895             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 896             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 897             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 898             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 899                                           _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
 900             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 901
 902             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 903
 904             /* Update potential sum for this i atom from the interaction with this j atom. */
 905             velec            = _mm_and_pd(velec,cutoff_mask);
 906             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 907             velecsum         = _mm_add_pd(velecsum,velec);
 908             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 909             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 910             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 911
 912             fscal            = _mm_add_pd(felec,fvdw);
 913
 914             fscal            = _mm_and_pd(fscal,cutoff_mask);
 915
 916             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = _mm_mul_pd(fscal,dx00);
 920             ty               = _mm_mul_pd(fscal,dy00);
 921             tz               = _mm_mul_pd(fscal,dz00);
 922
 923             /* Update vectorial force */
 924             fix0             = _mm_add_pd(fix0,tx);
 925             fiy0             = _mm_add_pd(fiy0,ty);
 926             fiz0             = _mm_add_pd(fiz0,tz);
 927
 928             fjx0             = _mm_add_pd(fjx0,tx);
 929             fjy0             = _mm_add_pd(fjy0,ty);
 930             fjz0             = _mm_add_pd(fjz0,tz);
 931
 932             }
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             if (gmx_mm_any_lt(rsq01,rcutoff2))
 939             {
 940
 941             r01              = _mm_mul_pd(rsq01,rinv01);
 942
 943             /* EWALD ELECTROSTATICS */
 944
 945             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 946             ewrt             = _mm_mul_pd(r01,ewtabscale);
 947             ewitab           = _mm_cvttpd_epi32(ewrt);
 948             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 949             ewitab           = _mm_slli_epi32(ewitab,2);
 950             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 951             ewtabD           = _mm_setzero_pd();
 952             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 953             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 954             ewtabFn          = _mm_setzero_pd();
 955             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 956             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 957             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 958             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_sub_pd(rinv01,sh_ewald),velec));
 959             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 960
 961             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 962
 963             /* Update potential sum for this i atom from the interaction with this j atom. */
 964             velec            = _mm_and_pd(velec,cutoff_mask);
 965             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 966             velecsum         = _mm_add_pd(velecsum,velec);
 967
 968             fscal            = felec;
 969
 970             fscal            = _mm_and_pd(fscal,cutoff_mask);
 971
 972             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = _mm_mul_pd(fscal,dx01);
 976             ty               = _mm_mul_pd(fscal,dy01);
 977             tz               = _mm_mul_pd(fscal,dz01);
 978
 979             /* Update vectorial force */
 980             fix0             = _mm_add_pd(fix0,tx);
 981             fiy0             = _mm_add_pd(fiy0,ty);
 982             fiz0             = _mm_add_pd(fiz0,tz);
 983
 984             fjx1             = _mm_add_pd(fjx1,tx);
 985             fjy1             = _mm_add_pd(fjy1,ty);
 986             fjz1             = _mm_add_pd(fjz1,tz);
 987
 988             }
 989
 990             /**************************
 991              * CALCULATE INTERACTIONS *
 992              **************************/
 993
 994             if (gmx_mm_any_lt(rsq02,rcutoff2))
 995             {
 996
 997             r02              = _mm_mul_pd(rsq02,rinv02);
 998
 999             /* EWALD ELECTROSTATICS */
1000
1001             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1002             ewrt             = _mm_mul_pd(r02,ewtabscale);
1003             ewitab           = _mm_cvttpd_epi32(ewrt);
1004             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1005             ewitab           = _mm_slli_epi32(ewitab,2);
1006             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1007             ewtabD           = _mm_setzero_pd();
1008             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1009             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1010             ewtabFn          = _mm_setzero_pd();
1011             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1012             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1013             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1014             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_sub_pd(rinv02,sh_ewald),velec));
1015             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1016
1017             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1018
1019             /* Update potential sum for this i atom from the interaction with this j atom. */
1020             velec            = _mm_and_pd(velec,cutoff_mask);
1021             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1022             velecsum         = _mm_add_pd(velecsum,velec);
1023
1024             fscal            = felec;
1025
1026             fscal            = _mm_and_pd(fscal,cutoff_mask);
1027
1028             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1029
1030             /* Calculate temporary vectorial force */
1031             tx               = _mm_mul_pd(fscal,dx02);
1032             ty               = _mm_mul_pd(fscal,dy02);
1033             tz               = _mm_mul_pd(fscal,dz02);
1034
1035             /* Update vectorial force */
1036             fix0             = _mm_add_pd(fix0,tx);
1037             fiy0             = _mm_add_pd(fiy0,ty);
1038             fiz0             = _mm_add_pd(fiz0,tz);
1039
1040             fjx2             = _mm_add_pd(fjx2,tx);
1041             fjy2             = _mm_add_pd(fjy2,ty);
1042             fjz2             = _mm_add_pd(fjz2,tz);
1043
1044             }
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             if (gmx_mm_any_lt(rsq10,rcutoff2))
1051             {
1052
1053             r10              = _mm_mul_pd(rsq10,rinv10);
1054
1055             /* EWALD ELECTROSTATICS */
1056
1057             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1058             ewrt             = _mm_mul_pd(r10,ewtabscale);
1059             ewitab           = _mm_cvttpd_epi32(ewrt);
1060             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1061             ewitab           = _mm_slli_epi32(ewitab,2);
1062             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1063             ewtabD           = _mm_setzero_pd();
1064             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1065             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1066             ewtabFn          = _mm_setzero_pd();
1067             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1068             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1069             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1070             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
1071             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1072
1073             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1074
1075             /* Update potential sum for this i atom from the interaction with this j atom. */
1076             velec            = _mm_and_pd(velec,cutoff_mask);
1077             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1078             velecsum         = _mm_add_pd(velecsum,velec);
1079
1080             fscal            = felec;
1081
1082             fscal            = _mm_and_pd(fscal,cutoff_mask);
1083
1084             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1085
1086             /* Calculate temporary vectorial force */
1087             tx               = _mm_mul_pd(fscal,dx10);
1088             ty               = _mm_mul_pd(fscal,dy10);
1089             tz               = _mm_mul_pd(fscal,dz10);
1090
1091             /* Update vectorial force */
1092             fix1             = _mm_add_pd(fix1,tx);
1093             fiy1             = _mm_add_pd(fiy1,ty);
1094             fiz1             = _mm_add_pd(fiz1,tz);
1095
1096             fjx0             = _mm_add_pd(fjx0,tx);
1097             fjy0             = _mm_add_pd(fjy0,ty);
1098             fjz0             = _mm_add_pd(fjz0,tz);
1099
1100             }
1101
1102             /**************************
1103              * CALCULATE INTERACTIONS *
1104              **************************/
1105
1106             if (gmx_mm_any_lt(rsq11,rcutoff2))
1107             {
1108
1109             r11              = _mm_mul_pd(rsq11,rinv11);
1110
1111             /* EWALD ELECTROSTATICS */
1112
1113             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1114             ewrt             = _mm_mul_pd(r11,ewtabscale);
1115             ewitab           = _mm_cvttpd_epi32(ewrt);
1116             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1117             ewitab           = _mm_slli_epi32(ewitab,2);
1118             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1119             ewtabD           = _mm_setzero_pd();
1120             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1121             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1122             ewtabFn          = _mm_setzero_pd();
1123             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1124             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1125             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1126             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
1127             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1128
1129             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1130
1131             /* Update potential sum for this i atom from the interaction with this j atom. */
1132             velec            = _mm_and_pd(velec,cutoff_mask);
1133             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1134             velecsum         = _mm_add_pd(velecsum,velec);
1135
1136             fscal            = felec;
1137
1138             fscal            = _mm_and_pd(fscal,cutoff_mask);
1139
1140             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1141
1142             /* Calculate temporary vectorial force */
1143             tx               = _mm_mul_pd(fscal,dx11);
1144             ty               = _mm_mul_pd(fscal,dy11);
1145             tz               = _mm_mul_pd(fscal,dz11);
1146
1147             /* Update vectorial force */
1148             fix1             = _mm_add_pd(fix1,tx);
1149             fiy1             = _mm_add_pd(fiy1,ty);
1150             fiz1             = _mm_add_pd(fiz1,tz);
1151
1152             fjx1             = _mm_add_pd(fjx1,tx);
1153             fjy1             = _mm_add_pd(fjy1,ty);
1154             fjz1             = _mm_add_pd(fjz1,tz);
1155
1156             }
1157
1158             /**************************
1159              * CALCULATE INTERACTIONS *
1160              **************************/
1161
1162             if (gmx_mm_any_lt(rsq12,rcutoff2))
1163             {
1164
1165             r12              = _mm_mul_pd(rsq12,rinv12);
1166
1167             /* EWALD ELECTROSTATICS */
1168
1169             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1170             ewrt             = _mm_mul_pd(r12,ewtabscale);
1171             ewitab           = _mm_cvttpd_epi32(ewrt);
1172             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1173             ewitab           = _mm_slli_epi32(ewitab,2);
1174             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1175             ewtabD           = _mm_setzero_pd();
1176             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1177             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1178             ewtabFn          = _mm_setzero_pd();
1179             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1180             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1181             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1182             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
1183             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1184
1185             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1186
1187             /* Update potential sum for this i atom from the interaction with this j atom. */
1188             velec            = _mm_and_pd(velec,cutoff_mask);
1189             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1190             velecsum         = _mm_add_pd(velecsum,velec);
1191
1192             fscal            = felec;
1193
1194             fscal            = _mm_and_pd(fscal,cutoff_mask);
1195
1196             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1197
1198             /* Calculate temporary vectorial force */
1199             tx               = _mm_mul_pd(fscal,dx12);
1200             ty               = _mm_mul_pd(fscal,dy12);
1201             tz               = _mm_mul_pd(fscal,dz12);
1202
1203             /* Update vectorial force */
1204             fix1             = _mm_add_pd(fix1,tx);
1205             fiy1             = _mm_add_pd(fiy1,ty);
1206             fiz1             = _mm_add_pd(fiz1,tz);
1207
1208             fjx2             = _mm_add_pd(fjx2,tx);
1209             fjy2             = _mm_add_pd(fjy2,ty);
1210             fjz2             = _mm_add_pd(fjz2,tz);
1211
1212             }
1213
1214             /**************************
1215              * CALCULATE INTERACTIONS *
1216              **************************/
1217
1218             if (gmx_mm_any_lt(rsq20,rcutoff2))
1219             {
1220
1221             r20              = _mm_mul_pd(rsq20,rinv20);
1222
1223             /* EWALD ELECTROSTATICS */
1224
1225             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1226             ewrt             = _mm_mul_pd(r20,ewtabscale);
1227             ewitab           = _mm_cvttpd_epi32(ewrt);
1228             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1229             ewitab           = _mm_slli_epi32(ewitab,2);
1230             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1231             ewtabD           = _mm_setzero_pd();
1232             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1233             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1234             ewtabFn          = _mm_setzero_pd();
1235             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1236             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1237             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1238             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
1239             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1240
1241             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1242
1243             /* Update potential sum for this i atom from the interaction with this j atom. */
1244             velec            = _mm_and_pd(velec,cutoff_mask);
1245             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1246             velecsum         = _mm_add_pd(velecsum,velec);
1247
1248             fscal            = felec;
1249
1250             fscal            = _mm_and_pd(fscal,cutoff_mask);
1251
1252             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1253
1254             /* Calculate temporary vectorial force */
1255             tx               = _mm_mul_pd(fscal,dx20);
1256             ty               = _mm_mul_pd(fscal,dy20);
1257             tz               = _mm_mul_pd(fscal,dz20);
1258
1259             /* Update vectorial force */
1260             fix2             = _mm_add_pd(fix2,tx);
1261             fiy2             = _mm_add_pd(fiy2,ty);
1262             fiz2             = _mm_add_pd(fiz2,tz);
1263
1264             fjx0             = _mm_add_pd(fjx0,tx);
1265             fjy0             = _mm_add_pd(fjy0,ty);
1266             fjz0             = _mm_add_pd(fjz0,tz);
1267
1268             }
1269
1270             /**************************
1271              * CALCULATE INTERACTIONS *
1272              **************************/
1273
1274             if (gmx_mm_any_lt(rsq21,rcutoff2))
1275             {
1276
1277             r21              = _mm_mul_pd(rsq21,rinv21);
1278
1279             /* EWALD ELECTROSTATICS */
1280
1281             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1282             ewrt             = _mm_mul_pd(r21,ewtabscale);
1283             ewitab           = _mm_cvttpd_epi32(ewrt);
1284             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1285             ewitab           = _mm_slli_epi32(ewitab,2);
1286             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1287             ewtabD           = _mm_setzero_pd();
1288             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1289             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1290             ewtabFn          = _mm_setzero_pd();
1291             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1292             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1293             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1294             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1295             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1296
1297             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1298
1299             /* Update potential sum for this i atom from the interaction with this j atom. */
1300             velec            = _mm_and_pd(velec,cutoff_mask);
1301             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1302             velecsum         = _mm_add_pd(velecsum,velec);
1303
1304             fscal            = felec;
1305
1306             fscal            = _mm_and_pd(fscal,cutoff_mask);
1307
1308             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1309
1310             /* Calculate temporary vectorial force */
1311             tx               = _mm_mul_pd(fscal,dx21);
1312             ty               = _mm_mul_pd(fscal,dy21);
1313             tz               = _mm_mul_pd(fscal,dz21);
1314
1315             /* Update vectorial force */
1316             fix2             = _mm_add_pd(fix2,tx);
1317             fiy2             = _mm_add_pd(fiy2,ty);
1318             fiz2             = _mm_add_pd(fiz2,tz);
1319
1320             fjx1             = _mm_add_pd(fjx1,tx);
1321             fjy1             = _mm_add_pd(fjy1,ty);
1322             fjz1             = _mm_add_pd(fjz1,tz);
1323
1324             }
1325
1326             /**************************
1327              * CALCULATE INTERACTIONS *
1328              **************************/
1329
1330             if (gmx_mm_any_lt(rsq22,rcutoff2))
1331             {
1332
1333             r22              = _mm_mul_pd(rsq22,rinv22);
1334
1335             /* EWALD ELECTROSTATICS */
1336
1337             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1338             ewrt             = _mm_mul_pd(r22,ewtabscale);
1339             ewitab           = _mm_cvttpd_epi32(ewrt);
1340             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1341             ewitab           = _mm_slli_epi32(ewitab,2);
1342             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1343             ewtabD           = _mm_setzero_pd();
1344             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1345             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1346             ewtabFn          = _mm_setzero_pd();
1347             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1348             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1349             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1350             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1351             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1352
1353             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1354
1355             /* Update potential sum for this i atom from the interaction with this j atom. */
1356             velec            = _mm_and_pd(velec,cutoff_mask);
1357             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1358             velecsum         = _mm_add_pd(velecsum,velec);
1359
1360             fscal            = felec;
1361
1362             fscal            = _mm_and_pd(fscal,cutoff_mask);
1363
1364             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1365
1366             /* Calculate temporary vectorial force */
1367             tx               = _mm_mul_pd(fscal,dx22);
1368             ty               = _mm_mul_pd(fscal,dy22);
1369             tz               = _mm_mul_pd(fscal,dz22);
1370
1371             /* Update vectorial force */
1372             fix2             = _mm_add_pd(fix2,tx);
1373             fiy2             = _mm_add_pd(fiy2,ty);
1374             fiz2             = _mm_add_pd(fiz2,tz);
1375
1376             fjx2             = _mm_add_pd(fjx2,tx);
1377             fjy2             = _mm_add_pd(fjy2,ty);
1378             fjz2             = _mm_add_pd(fjz2,tz);
1379
1380             }
1381
1382             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1383
1384             /* Inner loop uses 432 flops */
1385         }
1386
1387         /* End of innermost loop */
1388
1389         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1390                                               f+i_coord_offset,fshift+i_shift_offset);
1391
1392         ggid                        = gid[iidx];
1393         /* Update potential energies */
1394         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1395         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1396
1397         /* Increment number of inner iterations */
1398         inneriter                  += j_index_end - j_index_start;
1399
1400         /* Outer loop uses 20 flops */
1401     }
1402
1403     /* Increment number of outer iterations */
1404     outeriter        += nri;
1405
1406     /* Update outer/inner flops */
1407
1408     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*432);
1409 }
1410 /*
1411  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sse4_1_double
1412  * Electrostatics interaction: Ewald
1413  * VdW interaction:            LennardJones
1414  * Geometry:                   Water3-Water3
1415  * Calculate force/pot:        Force
1416  */
1417 void
1418 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_sse4_1_double
1419                     (t_nblist                    * gmx_restrict       nlist,
1420                      rvec                        * gmx_restrict          xx,
1421                      rvec                        * gmx_restrict          ff,
1422                      t_forcerec                  * gmx_restrict          fr,
1423                      t_mdatoms                   * gmx_restrict     mdatoms,
1424                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1425                      t_nrnb                      * gmx_restrict        nrnb)
1426 {
1427     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1428      * just 0 for non-waters.
1429      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1430      * jnr indices corresponding to data put in the four positions in the SIMD register.
1431      */
1432     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1433     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1434     int              jnrA,jnrB;
1435     int              j_coord_offsetA,j_coord_offsetB;
1436     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1437     real             rcutoff_scalar;
1438     real             *shiftvec,*fshift,*x,*f;
1439     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1440     int              vdwioffset0;
1441     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1442     int              vdwioffset1;
1443     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1444     int              vdwioffset2;
1445     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1446     int              vdwjidx0A,vdwjidx0B;
1447     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1448     int              vdwjidx1A,vdwjidx1B;
1449     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1450     int              vdwjidx2A,vdwjidx2B;
1451     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1452     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1453     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1454     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1455     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1456     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1457     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1458     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1459     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1460     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1461     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1462     real             *charge;
1463     int              nvdwtype;
1464     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1465     int              *vdwtype;
1466     real             *vdwparam;
1467     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1468     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1469     __m128i          ewitab;
1470     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1471     real             *ewtab;
1472     __m128d          dummy_mask,cutoff_mask;
1473     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1474     __m128d          one     = _mm_set1_pd(1.0);
1475     __m128d          two     = _mm_set1_pd(2.0);
1476     x                = xx[0];
1477     f                = ff[0];
1478
1479     nri              = nlist->nri;
1480     iinr             = nlist->iinr;
1481     jindex           = nlist->jindex;
1482     jjnr             = nlist->jjnr;
1483     shiftidx         = nlist->shift;
1484     gid              = nlist->gid;
1485     shiftvec         = fr->shift_vec[0];
1486     fshift           = fr->fshift[0];
1487     facel            = _mm_set1_pd(fr->epsfac);
1488     charge           = mdatoms->chargeA;
1489     nvdwtype         = fr->ntype;
1490     vdwparam         = fr->nbfp;
1491     vdwtype          = mdatoms->typeA;
1492
1493     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1494     ewtab            = fr->ic->tabq_coul_F;
1495     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1496     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1497
1498     /* Setup water-specific parameters */
1499     inr              = nlist->iinr[0];
1500     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1501     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1502     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1503     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1504
1505     jq0              = _mm_set1_pd(charge[inr+0]);
1506     jq1              = _mm_set1_pd(charge[inr+1]);
1507     jq2              = _mm_set1_pd(charge[inr+2]);
1508     vdwjidx0A        = 2*vdwtype[inr+0];
1509     qq00             = _mm_mul_pd(iq0,jq0);
1510     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1511     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1512     qq01             = _mm_mul_pd(iq0,jq1);
1513     qq02             = _mm_mul_pd(iq0,jq2);
1514     qq10             = _mm_mul_pd(iq1,jq0);
1515     qq11             = _mm_mul_pd(iq1,jq1);
1516     qq12             = _mm_mul_pd(iq1,jq2);
1517     qq20             = _mm_mul_pd(iq2,jq0);
1518     qq21             = _mm_mul_pd(iq2,jq1);
1519     qq22             = _mm_mul_pd(iq2,jq2);
1520
1521     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1522     rcutoff_scalar   = fr->rcoulomb;
1523     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1524     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1525
1526     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
1527     rvdw             = _mm_set1_pd(fr->rvdw);
1528
1529     /* Avoid stupid compiler warnings */
1530     jnrA = jnrB = 0;
1531     j_coord_offsetA = 0;
1532     j_coord_offsetB = 0;
1533
1534     outeriter        = 0;
1535     inneriter        = 0;
1536
1537     /* Start outer loop over neighborlists */
1538     for(iidx=0; iidx<nri; iidx++)
1539     {
1540         /* Load shift vector for this list */
1541         i_shift_offset   = DIM*shiftidx[iidx];
1542
1543         /* Load limits for loop over neighbors */
1544         j_index_start    = jindex[iidx];
1545         j_index_end      = jindex[iidx+1];
1546
1547         /* Get outer coordinate index */
1548         inr              = iinr[iidx];
1549         i_coord_offset   = DIM*inr;
1550
1551         /* Load i particle coords and add shift vector */
1552         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1553                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1554
1555         fix0             = _mm_setzero_pd();
1556         fiy0             = _mm_setzero_pd();
1557         fiz0             = _mm_setzero_pd();
1558         fix1             = _mm_setzero_pd();
1559         fiy1             = _mm_setzero_pd();
1560         fiz1             = _mm_setzero_pd();
1561         fix2             = _mm_setzero_pd();
1562         fiy2             = _mm_setzero_pd();
1563         fiz2             = _mm_setzero_pd();
1564
1565         /* Start inner kernel loop */
1566         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1567         {
1568
1569             /* Get j neighbor index, and coordinate index */
1570             jnrA             = jjnr[jidx];
1571             jnrB             = jjnr[jidx+1];
1572             j_coord_offsetA  = DIM*jnrA;
1573             j_coord_offsetB  = DIM*jnrB;
1574
1575             /* load j atom coordinates */
1576             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1577                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1578
1579             /* Calculate displacement vector */
1580             dx00             = _mm_sub_pd(ix0,jx0);
1581             dy00             = _mm_sub_pd(iy0,jy0);
1582             dz00             = _mm_sub_pd(iz0,jz0);
1583             dx01             = _mm_sub_pd(ix0,jx1);
1584             dy01             = _mm_sub_pd(iy0,jy1);
1585             dz01             = _mm_sub_pd(iz0,jz1);
1586             dx02             = _mm_sub_pd(ix0,jx2);
1587             dy02             = _mm_sub_pd(iy0,jy2);
1588             dz02             = _mm_sub_pd(iz0,jz2);
1589             dx10             = _mm_sub_pd(ix1,jx0);
1590             dy10             = _mm_sub_pd(iy1,jy0);
1591             dz10             = _mm_sub_pd(iz1,jz0);
1592             dx11             = _mm_sub_pd(ix1,jx1);
1593             dy11             = _mm_sub_pd(iy1,jy1);
1594             dz11             = _mm_sub_pd(iz1,jz1);
1595             dx12             = _mm_sub_pd(ix1,jx2);
1596             dy12             = _mm_sub_pd(iy1,jy2);
1597             dz12             = _mm_sub_pd(iz1,jz2);
1598             dx20             = _mm_sub_pd(ix2,jx0);
1599             dy20             = _mm_sub_pd(iy2,jy0);
1600             dz20             = _mm_sub_pd(iz2,jz0);
1601             dx21             = _mm_sub_pd(ix2,jx1);
1602             dy21             = _mm_sub_pd(iy2,jy1);
1603             dz21             = _mm_sub_pd(iz2,jz1);
1604             dx22             = _mm_sub_pd(ix2,jx2);
1605             dy22             = _mm_sub_pd(iy2,jy2);
1606             dz22             = _mm_sub_pd(iz2,jz2);
1607
1608             /* Calculate squared distance and things based on it */
1609             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1610             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1611             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1612             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1613             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1614             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1615             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1616             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1617             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1618
1619             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1620             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1621             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1622             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1623             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1624             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1625             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1626             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1627             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1628
1629             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1630             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1631             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1632             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1633             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1634             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1635             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1636             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1637             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1638
1639             fjx0             = _mm_setzero_pd();
1640             fjy0             = _mm_setzero_pd();
1641             fjz0             = _mm_setzero_pd();
1642             fjx1             = _mm_setzero_pd();
1643             fjy1             = _mm_setzero_pd();
1644             fjz1             = _mm_setzero_pd();
1645             fjx2             = _mm_setzero_pd();
1646             fjy2             = _mm_setzero_pd();
1647             fjz2             = _mm_setzero_pd();
1648
1649             /**************************
1650              * CALCULATE INTERACTIONS *
1651              **************************/
1652
1653             if (gmx_mm_any_lt(rsq00,rcutoff2))
1654             {
1655
1656             r00              = _mm_mul_pd(rsq00,rinv00);
1657
1658             /* EWALD ELECTROSTATICS */
1659
1660             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1661             ewrt             = _mm_mul_pd(r00,ewtabscale);
1662             ewitab           = _mm_cvttpd_epi32(ewrt);
1663             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1664             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1665                                          &ewtabF,&ewtabFn);
1666             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1667             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1668
1669             /* LENNARD-JONES DISPERSION/REPULSION */
1670
1671             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1672             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1673
1674             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1675
1676             fscal            = _mm_add_pd(felec,fvdw);
1677
1678             fscal            = _mm_and_pd(fscal,cutoff_mask);
1679
1680             /* Calculate temporary vectorial force */
1681             tx               = _mm_mul_pd(fscal,dx00);
1682             ty               = _mm_mul_pd(fscal,dy00);
1683             tz               = _mm_mul_pd(fscal,dz00);
1684
1685             /* Update vectorial force */
1686             fix0             = _mm_add_pd(fix0,tx);
1687             fiy0             = _mm_add_pd(fiy0,ty);
1688             fiz0             = _mm_add_pd(fiz0,tz);
1689
1690             fjx0             = _mm_add_pd(fjx0,tx);
1691             fjy0             = _mm_add_pd(fjy0,ty);
1692             fjz0             = _mm_add_pd(fjz0,tz);
1693
1694             }
1695
1696             /**************************
1697              * CALCULATE INTERACTIONS *
1698              **************************/
1699
1700             if (gmx_mm_any_lt(rsq01,rcutoff2))
1701             {
1702
1703             r01              = _mm_mul_pd(rsq01,rinv01);
1704
1705             /* EWALD ELECTROSTATICS */
1706
1707             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1708             ewrt             = _mm_mul_pd(r01,ewtabscale);
1709             ewitab           = _mm_cvttpd_epi32(ewrt);
1710             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1711             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1712                                          &ewtabF,&ewtabFn);
1713             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1714             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1715
1716             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1717
1718             fscal            = felec;
1719
1720             fscal            = _mm_and_pd(fscal,cutoff_mask);
1721
1722             /* Calculate temporary vectorial force */
1723             tx               = _mm_mul_pd(fscal,dx01);
1724             ty               = _mm_mul_pd(fscal,dy01);
1725             tz               = _mm_mul_pd(fscal,dz01);
1726
1727             /* Update vectorial force */
1728             fix0             = _mm_add_pd(fix0,tx);
1729             fiy0             = _mm_add_pd(fiy0,ty);
1730             fiz0             = _mm_add_pd(fiz0,tz);
1731
1732             fjx1             = _mm_add_pd(fjx1,tx);
1733             fjy1             = _mm_add_pd(fjy1,ty);
1734             fjz1             = _mm_add_pd(fjz1,tz);
1735
1736             }
1737
1738             /**************************
1739              * CALCULATE INTERACTIONS *
1740              **************************/
1741
1742             if (gmx_mm_any_lt(rsq02,rcutoff2))
1743             {
1744
1745             r02              = _mm_mul_pd(rsq02,rinv02);
1746
1747             /* EWALD ELECTROSTATICS */
1748
1749             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1750             ewrt             = _mm_mul_pd(r02,ewtabscale);
1751             ewitab           = _mm_cvttpd_epi32(ewrt);
1752             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1753             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1754                                          &ewtabF,&ewtabFn);
1755             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1756             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1757
1758             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1759
1760             fscal            = felec;
1761
1762             fscal            = _mm_and_pd(fscal,cutoff_mask);
1763
1764             /* Calculate temporary vectorial force */
1765             tx               = _mm_mul_pd(fscal,dx02);
1766             ty               = _mm_mul_pd(fscal,dy02);
1767             tz               = _mm_mul_pd(fscal,dz02);
1768
1769             /* Update vectorial force */
1770             fix0             = _mm_add_pd(fix0,tx);
1771             fiy0             = _mm_add_pd(fiy0,ty);
1772             fiz0             = _mm_add_pd(fiz0,tz);
1773
1774             fjx2             = _mm_add_pd(fjx2,tx);
1775             fjy2             = _mm_add_pd(fjy2,ty);
1776             fjz2             = _mm_add_pd(fjz2,tz);
1777
1778             }
1779
1780             /**************************
1781              * CALCULATE INTERACTIONS *
1782              **************************/
1783
1784             if (gmx_mm_any_lt(rsq10,rcutoff2))
1785             {
1786
1787             r10              = _mm_mul_pd(rsq10,rinv10);
1788
1789             /* EWALD ELECTROSTATICS */
1790
1791             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1792             ewrt             = _mm_mul_pd(r10,ewtabscale);
1793             ewitab           = _mm_cvttpd_epi32(ewrt);
1794             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1795             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1796                                          &ewtabF,&ewtabFn);
1797             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1798             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1799
1800             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1801
1802             fscal            = felec;
1803
1804             fscal            = _mm_and_pd(fscal,cutoff_mask);
1805
1806             /* Calculate temporary vectorial force */
1807             tx               = _mm_mul_pd(fscal,dx10);
1808             ty               = _mm_mul_pd(fscal,dy10);
1809             tz               = _mm_mul_pd(fscal,dz10);
1810
1811             /* Update vectorial force */
1812             fix1             = _mm_add_pd(fix1,tx);
1813             fiy1             = _mm_add_pd(fiy1,ty);
1814             fiz1             = _mm_add_pd(fiz1,tz);
1815
1816             fjx0             = _mm_add_pd(fjx0,tx);
1817             fjy0             = _mm_add_pd(fjy0,ty);
1818             fjz0             = _mm_add_pd(fjz0,tz);
1819
1820             }
1821
1822             /**************************
1823              * CALCULATE INTERACTIONS *
1824              **************************/
1825
1826             if (gmx_mm_any_lt(rsq11,rcutoff2))
1827             {
1828
1829             r11              = _mm_mul_pd(rsq11,rinv11);
1830
1831             /* EWALD ELECTROSTATICS */
1832
1833             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1834             ewrt             = _mm_mul_pd(r11,ewtabscale);
1835             ewitab           = _mm_cvttpd_epi32(ewrt);
1836             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1837             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1838                                          &ewtabF,&ewtabFn);
1839             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1840             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1841
1842             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1843
1844             fscal            = felec;
1845
1846             fscal            = _mm_and_pd(fscal,cutoff_mask);
1847
1848             /* Calculate temporary vectorial force */
1849             tx               = _mm_mul_pd(fscal,dx11);
1850             ty               = _mm_mul_pd(fscal,dy11);
1851             tz               = _mm_mul_pd(fscal,dz11);
1852
1853             /* Update vectorial force */
1854             fix1             = _mm_add_pd(fix1,tx);
1855             fiy1             = _mm_add_pd(fiy1,ty);
1856             fiz1             = _mm_add_pd(fiz1,tz);
1857
1858             fjx1             = _mm_add_pd(fjx1,tx);
1859             fjy1             = _mm_add_pd(fjy1,ty);
1860             fjz1             = _mm_add_pd(fjz1,tz);
1861
1862             }
1863
1864             /**************************
1865              * CALCULATE INTERACTIONS *
1866              **************************/
1867
1868             if (gmx_mm_any_lt(rsq12,rcutoff2))
1869             {
1870
1871             r12              = _mm_mul_pd(rsq12,rinv12);
1872
1873             /* EWALD ELECTROSTATICS */
1874
1875             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1876             ewrt             = _mm_mul_pd(r12,ewtabscale);
1877             ewitab           = _mm_cvttpd_epi32(ewrt);
1878             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1879             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1880                                          &ewtabF,&ewtabFn);
1881             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1882             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1883
1884             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1885
1886             fscal            = felec;
1887
1888             fscal            = _mm_and_pd(fscal,cutoff_mask);
1889
1890             /* Calculate temporary vectorial force */
1891             tx               = _mm_mul_pd(fscal,dx12);
1892             ty               = _mm_mul_pd(fscal,dy12);
1893             tz               = _mm_mul_pd(fscal,dz12);
1894
1895             /* Update vectorial force */
1896             fix1             = _mm_add_pd(fix1,tx);
1897             fiy1             = _mm_add_pd(fiy1,ty);
1898             fiz1             = _mm_add_pd(fiz1,tz);
1899
1900             fjx2             = _mm_add_pd(fjx2,tx);
1901             fjy2             = _mm_add_pd(fjy2,ty);
1902             fjz2             = _mm_add_pd(fjz2,tz);
1903
1904             }
1905
1906             /**************************
1907              * CALCULATE INTERACTIONS *
1908              **************************/
1909
1910             if (gmx_mm_any_lt(rsq20,rcutoff2))
1911             {
1912
1913             r20              = _mm_mul_pd(rsq20,rinv20);
1914
1915             /* EWALD ELECTROSTATICS */
1916
1917             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1918             ewrt             = _mm_mul_pd(r20,ewtabscale);
1919             ewitab           = _mm_cvttpd_epi32(ewrt);
1920             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1921             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1922                                          &ewtabF,&ewtabFn);
1923             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1924             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1925
1926             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1927
1928             fscal            = felec;
1929
1930             fscal            = _mm_and_pd(fscal,cutoff_mask);
1931
1932             /* Calculate temporary vectorial force */
1933             tx               = _mm_mul_pd(fscal,dx20);
1934             ty               = _mm_mul_pd(fscal,dy20);
1935             tz               = _mm_mul_pd(fscal,dz20);
1936
1937             /* Update vectorial force */
1938             fix2             = _mm_add_pd(fix2,tx);
1939             fiy2             = _mm_add_pd(fiy2,ty);
1940             fiz2             = _mm_add_pd(fiz2,tz);
1941
1942             fjx0             = _mm_add_pd(fjx0,tx);
1943             fjy0             = _mm_add_pd(fjy0,ty);
1944             fjz0             = _mm_add_pd(fjz0,tz);
1945
1946             }
1947
1948             /**************************
1949              * CALCULATE INTERACTIONS *
1950              **************************/
1951
1952             if (gmx_mm_any_lt(rsq21,rcutoff2))
1953             {
1954
1955             r21              = _mm_mul_pd(rsq21,rinv21);
1956
1957             /* EWALD ELECTROSTATICS */
1958
1959             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1960             ewrt             = _mm_mul_pd(r21,ewtabscale);
1961             ewitab           = _mm_cvttpd_epi32(ewrt);
1962             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1963             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1964                                          &ewtabF,&ewtabFn);
1965             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1966             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1967
1968             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1969
1970             fscal            = felec;
1971
1972             fscal            = _mm_and_pd(fscal,cutoff_mask);
1973
1974             /* Calculate temporary vectorial force */
1975             tx               = _mm_mul_pd(fscal,dx21);
1976             ty               = _mm_mul_pd(fscal,dy21);
1977             tz               = _mm_mul_pd(fscal,dz21);
1978
1979             /* Update vectorial force */
1980             fix2             = _mm_add_pd(fix2,tx);
1981             fiy2             = _mm_add_pd(fiy2,ty);
1982             fiz2             = _mm_add_pd(fiz2,tz);
1983
1984             fjx1             = _mm_add_pd(fjx1,tx);
1985             fjy1             = _mm_add_pd(fjy1,ty);
1986             fjz1             = _mm_add_pd(fjz1,tz);
1987
1988             }
1989
1990             /**************************
1991              * CALCULATE INTERACTIONS *
1992              **************************/
1993
1994             if (gmx_mm_any_lt(rsq22,rcutoff2))
1995             {
1996
1997             r22              = _mm_mul_pd(rsq22,rinv22);
1998
1999             /* EWALD ELECTROSTATICS */
2000
2001             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2002             ewrt             = _mm_mul_pd(r22,ewtabscale);
2003             ewitab           = _mm_cvttpd_epi32(ewrt);
2004             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2005             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2006                                          &ewtabF,&ewtabFn);
2007             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2008             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2009
2010             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2011
2012             fscal            = felec;
2013
2014             fscal            = _mm_and_pd(fscal,cutoff_mask);
2015
2016             /* Calculate temporary vectorial force */
2017             tx               = _mm_mul_pd(fscal,dx22);
2018             ty               = _mm_mul_pd(fscal,dy22);
2019             tz               = _mm_mul_pd(fscal,dz22);
2020
2021             /* Update vectorial force */
2022             fix2             = _mm_add_pd(fix2,tx);
2023             fiy2             = _mm_add_pd(fiy2,ty);
2024             fiz2             = _mm_add_pd(fiz2,tz);
2025
2026             fjx2             = _mm_add_pd(fjx2,tx);
2027             fjy2             = _mm_add_pd(fjy2,ty);
2028             fjz2             = _mm_add_pd(fjz2,tz);
2029
2030             }
2031
2032             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2033
2034             /* Inner loop uses 358 flops */
2035         }
2036
2037         if(jidx<j_index_end)
2038         {
2039
2040             jnrA             = jjnr[jidx];
2041             j_coord_offsetA  = DIM*jnrA;
2042
2043             /* load j atom coordinates */
2044             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2045                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2046
2047             /* Calculate displacement vector */
2048             dx00             = _mm_sub_pd(ix0,jx0);
2049             dy00             = _mm_sub_pd(iy0,jy0);
2050             dz00             = _mm_sub_pd(iz0,jz0);
2051             dx01             = _mm_sub_pd(ix0,jx1);
2052             dy01             = _mm_sub_pd(iy0,jy1);
2053             dz01             = _mm_sub_pd(iz0,jz1);
2054             dx02             = _mm_sub_pd(ix0,jx2);
2055             dy02             = _mm_sub_pd(iy0,jy2);
2056             dz02             = _mm_sub_pd(iz0,jz2);
2057             dx10             = _mm_sub_pd(ix1,jx0);
2058             dy10             = _mm_sub_pd(iy1,jy0);
2059             dz10             = _mm_sub_pd(iz1,jz0);
2060             dx11             = _mm_sub_pd(ix1,jx1);
2061             dy11             = _mm_sub_pd(iy1,jy1);
2062             dz11             = _mm_sub_pd(iz1,jz1);
2063             dx12             = _mm_sub_pd(ix1,jx2);
2064             dy12             = _mm_sub_pd(iy1,jy2);
2065             dz12             = _mm_sub_pd(iz1,jz2);
2066             dx20             = _mm_sub_pd(ix2,jx0);
2067             dy20             = _mm_sub_pd(iy2,jy0);
2068             dz20             = _mm_sub_pd(iz2,jz0);
2069             dx21             = _mm_sub_pd(ix2,jx1);
2070             dy21             = _mm_sub_pd(iy2,jy1);
2071             dz21             = _mm_sub_pd(iz2,jz1);
2072             dx22             = _mm_sub_pd(ix2,jx2);
2073             dy22             = _mm_sub_pd(iy2,jy2);
2074             dz22             = _mm_sub_pd(iz2,jz2);
2075
2076             /* Calculate squared distance and things based on it */
2077             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2078             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
2079             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
2080             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
2081             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2082             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2083             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
2084             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2085             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2086
2087             rinv00           = gmx_mm_invsqrt_pd(rsq00);
2088             rinv01           = gmx_mm_invsqrt_pd(rsq01);
2089             rinv02           = gmx_mm_invsqrt_pd(rsq02);
2090             rinv10           = gmx_mm_invsqrt_pd(rsq10);
2091             rinv11           = gmx_mm_invsqrt_pd(rsq11);
2092             rinv12           = gmx_mm_invsqrt_pd(rsq12);
2093             rinv20           = gmx_mm_invsqrt_pd(rsq20);
2094             rinv21           = gmx_mm_invsqrt_pd(rsq21);
2095             rinv22           = gmx_mm_invsqrt_pd(rsq22);
2096
2097             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
2098             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
2099             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
2100             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
2101             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
2102             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
2103             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
2104             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
2105             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
2106
2107             fjx0             = _mm_setzero_pd();
2108             fjy0             = _mm_setzero_pd();
2109             fjz0             = _mm_setzero_pd();
2110             fjx1             = _mm_setzero_pd();
2111             fjy1             = _mm_setzero_pd();
2112             fjz1             = _mm_setzero_pd();
2113             fjx2             = _mm_setzero_pd();
2114             fjy2             = _mm_setzero_pd();
2115             fjz2             = _mm_setzero_pd();
2116
2117             /**************************
2118              * CALCULATE INTERACTIONS *
2119              **************************/
2120
2121             if (gmx_mm_any_lt(rsq00,rcutoff2))
2122             {
2123
2124             r00              = _mm_mul_pd(rsq00,rinv00);
2125
2126             /* EWALD ELECTROSTATICS */
2127
2128             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2129             ewrt             = _mm_mul_pd(r00,ewtabscale);
2130             ewitab           = _mm_cvttpd_epi32(ewrt);
2131             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2132             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2133             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2134             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
2135
2136             /* LENNARD-JONES DISPERSION/REPULSION */
2137
2138             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2139             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
2140
2141             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
2142
2143             fscal            = _mm_add_pd(felec,fvdw);
2144
2145             fscal            = _mm_and_pd(fscal,cutoff_mask);
2146
2147             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2148
2149             /* Calculate temporary vectorial force */
2150             tx               = _mm_mul_pd(fscal,dx00);
2151             ty               = _mm_mul_pd(fscal,dy00);
2152             tz               = _mm_mul_pd(fscal,dz00);
2153
2154             /* Update vectorial force */
2155             fix0             = _mm_add_pd(fix0,tx);
2156             fiy0             = _mm_add_pd(fiy0,ty);
2157             fiz0             = _mm_add_pd(fiz0,tz);
2158
2159             fjx0             = _mm_add_pd(fjx0,tx);
2160             fjy0             = _mm_add_pd(fjy0,ty);
2161             fjz0             = _mm_add_pd(fjz0,tz);
2162
2163             }
2164
2165             /**************************
2166              * CALCULATE INTERACTIONS *
2167              **************************/
2168
2169             if (gmx_mm_any_lt(rsq01,rcutoff2))
2170             {
2171
2172             r01              = _mm_mul_pd(rsq01,rinv01);
2173
2174             /* EWALD ELECTROSTATICS */
2175
2176             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2177             ewrt             = _mm_mul_pd(r01,ewtabscale);
2178             ewitab           = _mm_cvttpd_epi32(ewrt);
2179             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2180             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2181             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2182             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2183
2184             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
2185
2186             fscal            = felec;
2187
2188             fscal            = _mm_and_pd(fscal,cutoff_mask);
2189
2190             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2191
2192             /* Calculate temporary vectorial force */
2193             tx               = _mm_mul_pd(fscal,dx01);
2194             ty               = _mm_mul_pd(fscal,dy01);
2195             tz               = _mm_mul_pd(fscal,dz01);
2196
2197             /* Update vectorial force */
2198             fix0             = _mm_add_pd(fix0,tx);
2199             fiy0             = _mm_add_pd(fiy0,ty);
2200             fiz0             = _mm_add_pd(fiz0,tz);
2201
2202             fjx1             = _mm_add_pd(fjx1,tx);
2203             fjy1             = _mm_add_pd(fjy1,ty);
2204             fjz1             = _mm_add_pd(fjz1,tz);
2205
2206             }
2207
2208             /**************************
2209              * CALCULATE INTERACTIONS *
2210              **************************/
2211
2212             if (gmx_mm_any_lt(rsq02,rcutoff2))
2213             {
2214
2215             r02              = _mm_mul_pd(rsq02,rinv02);
2216
2217             /* EWALD ELECTROSTATICS */
2218
2219             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2220             ewrt             = _mm_mul_pd(r02,ewtabscale);
2221             ewitab           = _mm_cvttpd_epi32(ewrt);
2222             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2223             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2224             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2225             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2226
2227             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
2228
2229             fscal            = felec;
2230
2231             fscal            = _mm_and_pd(fscal,cutoff_mask);
2232
2233             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2234
2235             /* Calculate temporary vectorial force */
2236             tx               = _mm_mul_pd(fscal,dx02);
2237             ty               = _mm_mul_pd(fscal,dy02);
2238             tz               = _mm_mul_pd(fscal,dz02);
2239
2240             /* Update vectorial force */
2241             fix0             = _mm_add_pd(fix0,tx);
2242             fiy0             = _mm_add_pd(fiy0,ty);
2243             fiz0             = _mm_add_pd(fiz0,tz);
2244
2245             fjx2             = _mm_add_pd(fjx2,tx);
2246             fjy2             = _mm_add_pd(fjy2,ty);
2247             fjz2             = _mm_add_pd(fjz2,tz);
2248
2249             }
2250
2251             /**************************
2252              * CALCULATE INTERACTIONS *
2253              **************************/
2254
2255             if (gmx_mm_any_lt(rsq10,rcutoff2))
2256             {
2257
2258             r10              = _mm_mul_pd(rsq10,rinv10);
2259
2260             /* EWALD ELECTROSTATICS */
2261
2262             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2263             ewrt             = _mm_mul_pd(r10,ewtabscale);
2264             ewitab           = _mm_cvttpd_epi32(ewrt);
2265             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2266             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2267             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2268             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2269
2270             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
2271
2272             fscal            = felec;
2273
2274             fscal            = _mm_and_pd(fscal,cutoff_mask);
2275
2276             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2277
2278             /* Calculate temporary vectorial force */
2279             tx               = _mm_mul_pd(fscal,dx10);
2280             ty               = _mm_mul_pd(fscal,dy10);
2281             tz               = _mm_mul_pd(fscal,dz10);
2282
2283             /* Update vectorial force */
2284             fix1             = _mm_add_pd(fix1,tx);
2285             fiy1             = _mm_add_pd(fiy1,ty);
2286             fiz1             = _mm_add_pd(fiz1,tz);
2287
2288             fjx0             = _mm_add_pd(fjx0,tx);
2289             fjy0             = _mm_add_pd(fjy0,ty);
2290             fjz0             = _mm_add_pd(fjz0,tz);
2291
2292             }
2293
2294             /**************************
2295              * CALCULATE INTERACTIONS *
2296              **************************/
2297
2298             if (gmx_mm_any_lt(rsq11,rcutoff2))
2299             {
2300
2301             r11              = _mm_mul_pd(rsq11,rinv11);
2302
2303             /* EWALD ELECTROSTATICS */
2304
2305             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2306             ewrt             = _mm_mul_pd(r11,ewtabscale);
2307             ewitab           = _mm_cvttpd_epi32(ewrt);
2308             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2309             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2310             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2311             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2312
2313             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2314
2315             fscal            = felec;
2316
2317             fscal            = _mm_and_pd(fscal,cutoff_mask);
2318
2319             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2320
2321             /* Calculate temporary vectorial force */
2322             tx               = _mm_mul_pd(fscal,dx11);
2323             ty               = _mm_mul_pd(fscal,dy11);
2324             tz               = _mm_mul_pd(fscal,dz11);
2325
2326             /* Update vectorial force */
2327             fix1             = _mm_add_pd(fix1,tx);
2328             fiy1             = _mm_add_pd(fiy1,ty);
2329             fiz1             = _mm_add_pd(fiz1,tz);
2330
2331             fjx1             = _mm_add_pd(fjx1,tx);
2332             fjy1             = _mm_add_pd(fjy1,ty);
2333             fjz1             = _mm_add_pd(fjz1,tz);
2334
2335             }
2336
2337             /**************************
2338              * CALCULATE INTERACTIONS *
2339              **************************/
2340
2341             if (gmx_mm_any_lt(rsq12,rcutoff2))
2342             {
2343
2344             r12              = _mm_mul_pd(rsq12,rinv12);
2345
2346             /* EWALD ELECTROSTATICS */
2347
2348             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2349             ewrt             = _mm_mul_pd(r12,ewtabscale);
2350             ewitab           = _mm_cvttpd_epi32(ewrt);
2351             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2352             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2353             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2354             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2355
2356             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2357
2358             fscal            = felec;
2359
2360             fscal            = _mm_and_pd(fscal,cutoff_mask);
2361
2362             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2363
2364             /* Calculate temporary vectorial force */
2365             tx               = _mm_mul_pd(fscal,dx12);
2366             ty               = _mm_mul_pd(fscal,dy12);
2367             tz               = _mm_mul_pd(fscal,dz12);
2368
2369             /* Update vectorial force */
2370             fix1             = _mm_add_pd(fix1,tx);
2371             fiy1             = _mm_add_pd(fiy1,ty);
2372             fiz1             = _mm_add_pd(fiz1,tz);
2373
2374             fjx2             = _mm_add_pd(fjx2,tx);
2375             fjy2             = _mm_add_pd(fjy2,ty);
2376             fjz2             = _mm_add_pd(fjz2,tz);
2377
2378             }
2379
2380             /**************************
2381              * CALCULATE INTERACTIONS *
2382              **************************/
2383
2384             if (gmx_mm_any_lt(rsq20,rcutoff2))
2385             {
2386
2387             r20              = _mm_mul_pd(rsq20,rinv20);
2388
2389             /* EWALD ELECTROSTATICS */
2390
2391             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2392             ewrt             = _mm_mul_pd(r20,ewtabscale);
2393             ewitab           = _mm_cvttpd_epi32(ewrt);
2394             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2395             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2396             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2397             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2398
2399             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2400
2401             fscal            = felec;
2402
2403             fscal            = _mm_and_pd(fscal,cutoff_mask);
2404
2405             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2406
2407             /* Calculate temporary vectorial force */
2408             tx               = _mm_mul_pd(fscal,dx20);
2409             ty               = _mm_mul_pd(fscal,dy20);
2410             tz               = _mm_mul_pd(fscal,dz20);
2411
2412             /* Update vectorial force */
2413             fix2             = _mm_add_pd(fix2,tx);
2414             fiy2             = _mm_add_pd(fiy2,ty);
2415             fiz2             = _mm_add_pd(fiz2,tz);
2416
2417             fjx0             = _mm_add_pd(fjx0,tx);
2418             fjy0             = _mm_add_pd(fjy0,ty);
2419             fjz0             = _mm_add_pd(fjz0,tz);
2420
2421             }
2422
2423             /**************************
2424              * CALCULATE INTERACTIONS *
2425              **************************/
2426
2427             if (gmx_mm_any_lt(rsq21,rcutoff2))
2428             {
2429
2430             r21              = _mm_mul_pd(rsq21,rinv21);
2431
2432             /* EWALD ELECTROSTATICS */
2433
2434             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2435             ewrt             = _mm_mul_pd(r21,ewtabscale);
2436             ewitab           = _mm_cvttpd_epi32(ewrt);
2437             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2438             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2439             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2440             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2441
2442             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2443
2444             fscal            = felec;
2445
2446             fscal            = _mm_and_pd(fscal,cutoff_mask);
2447
2448             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2449
2450             /* Calculate temporary vectorial force */
2451             tx               = _mm_mul_pd(fscal,dx21);
2452             ty               = _mm_mul_pd(fscal,dy21);
2453             tz               = _mm_mul_pd(fscal,dz21);
2454
2455             /* Update vectorial force */
2456             fix2             = _mm_add_pd(fix2,tx);
2457             fiy2             = _mm_add_pd(fiy2,ty);
2458             fiz2             = _mm_add_pd(fiz2,tz);
2459
2460             fjx1             = _mm_add_pd(fjx1,tx);
2461             fjy1             = _mm_add_pd(fjy1,ty);
2462             fjz1             = _mm_add_pd(fjz1,tz);
2463
2464             }
2465
2466             /**************************
2467              * CALCULATE INTERACTIONS *
2468              **************************/
2469
2470             if (gmx_mm_any_lt(rsq22,rcutoff2))
2471             {
2472
2473             r22              = _mm_mul_pd(rsq22,rinv22);
2474
2475             /* EWALD ELECTROSTATICS */
2476
2477             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2478             ewrt             = _mm_mul_pd(r22,ewtabscale);
2479             ewitab           = _mm_cvttpd_epi32(ewrt);
2480             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2481             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2482             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2483             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2484
2485             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2486
2487             fscal            = felec;
2488
2489             fscal            = _mm_and_pd(fscal,cutoff_mask);
2490
2491             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2492
2493             /* Calculate temporary vectorial force */
2494             tx               = _mm_mul_pd(fscal,dx22);
2495             ty               = _mm_mul_pd(fscal,dy22);
2496             tz               = _mm_mul_pd(fscal,dz22);
2497
2498             /* Update vectorial force */
2499             fix2             = _mm_add_pd(fix2,tx);
2500             fiy2             = _mm_add_pd(fiy2,ty);
2501             fiz2             = _mm_add_pd(fiz2,tz);
2502
2503             fjx2             = _mm_add_pd(fjx2,tx);
2504             fjy2             = _mm_add_pd(fjy2,ty);
2505             fjz2             = _mm_add_pd(fjz2,tz);
2506
2507             }
2508
2509             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2510
2511             /* Inner loop uses 358 flops */
2512         }
2513
2514         /* End of innermost loop */
2515
2516         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2517                                               f+i_coord_offset,fshift+i_shift_offset);
2518
2519         /* Increment number of inner iterations */
2520         inneriter                  += j_index_end - j_index_start;
2521
2522         /* Outer loop uses 18 flops */
2523     }
2524
2525     /* Increment number of outer iterations */
2526     outeriter        += nri;
2527
2528     /* Update outer/inner flops */
2529
2530     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*358);
2531 }