src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_sse4_1_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse4_1_double.h"
  34 #include "kernelutil_x86_sse4_1_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse4_1_double
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse4_1_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B;
  75     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  87     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  88     __m128i          ewitab;
  89     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  90     real             *ewtab;
  91     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  92     real             rswitch_scalar,d_scalar;
  93     __m128d          dummy_mask,cutoff_mask;
  94     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  95     __m128d          one     = _mm_set1_pd(1.0);
  96     __m128d          two     = _mm_set1_pd(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_pd(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110     nvdwtype         = fr->ntype;
 111     vdwparam         = fr->nbfp;
 112     vdwtype          = mdatoms->typeA;
 113
 114     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 115     ewtab            = fr->ic->tabq_coul_FDV0;
 116     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 117     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 118
 119     /* Setup water-specific parameters */
 120     inr              = nlist->iinr[0];
 121     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 122     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 123     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 124     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 125
 126     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 127     rcutoff_scalar   = fr->rcoulomb;
 128     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 129     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 130
 131     rswitch_scalar   = fr->rcoulomb_switch;
 132     rswitch          = _mm_set1_pd(rswitch_scalar);
 133     /* Setup switch parameters */
 134     d_scalar         = rcutoff_scalar-rswitch_scalar;
 135     d                = _mm_set1_pd(d_scalar);
 136     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 137     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 138     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 139     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 140     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 141     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 142
 143     /* Avoid stupid compiler warnings */
 144     jnrA = jnrB = 0;
 145     j_coord_offsetA = 0;
 146     j_coord_offsetB = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 167                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 168
 169         fix0             = _mm_setzero_pd();
 170         fiy0             = _mm_setzero_pd();
 171         fiz0             = _mm_setzero_pd();
 172         fix1             = _mm_setzero_pd();
 173         fiy1             = _mm_setzero_pd();
 174         fiz1             = _mm_setzero_pd();
 175         fix2             = _mm_setzero_pd();
 176         fiy2             = _mm_setzero_pd();
 177         fiz2             = _mm_setzero_pd();
 178         fix3             = _mm_setzero_pd();
 179         fiy3             = _mm_setzero_pd();
 180         fiz3             = _mm_setzero_pd();
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm_setzero_pd();
 184         vvdwsum          = _mm_setzero_pd();
 185
 186         /* Start inner kernel loop */
 187         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 188         {
 189
 190             /* Get j neighbor index, and coordinate index */
 191             jnrA             = jjnr[jidx];
 192             jnrB             = jjnr[jidx+1];
 193             j_coord_offsetA  = DIM*jnrA;
 194             j_coord_offsetB  = DIM*jnrB;
 195
 196             /* load j atom coordinates */
 197             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 198                                               &jx0,&jy0,&jz0);
 199
 200             /* Calculate displacement vector */
 201             dx00             = _mm_sub_pd(ix0,jx0);
 202             dy00             = _mm_sub_pd(iy0,jy0);
 203             dz00             = _mm_sub_pd(iz0,jz0);
 204             dx10             = _mm_sub_pd(ix1,jx0);
 205             dy10             = _mm_sub_pd(iy1,jy0);
 206             dz10             = _mm_sub_pd(iz1,jz0);
 207             dx20             = _mm_sub_pd(ix2,jx0);
 208             dy20             = _mm_sub_pd(iy2,jy0);
 209             dz20             = _mm_sub_pd(iz2,jz0);
 210             dx30             = _mm_sub_pd(ix3,jx0);
 211             dy30             = _mm_sub_pd(iy3,jy0);
 212             dz30             = _mm_sub_pd(iz3,jz0);
 213
 214             /* Calculate squared distance and things based on it */
 215             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 216             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 217             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 218             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 219
 220             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 221             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 222             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 223             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 224
 225             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 226             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 227             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 228             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 229
 230             /* Load parameters for j particles */
 231             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 232             vdwjidx0A        = 2*vdwtype[jnrA+0];
 233             vdwjidx0B        = 2*vdwtype[jnrB+0];
 234
 235             fjx0             = _mm_setzero_pd();
 236             fjy0             = _mm_setzero_pd();
 237             fjz0             = _mm_setzero_pd();
 238
 239             /**************************
 240              * CALCULATE INTERACTIONS *
 241              **************************/
 242
 243             if (gmx_mm_any_lt(rsq00,rcutoff2))
 244             {
 245
 246             r00              = _mm_mul_pd(rsq00,rinv00);
 247
 248             /* Compute parameters for interactions between i and j atoms */
 249             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 250                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 251
 252             /* LENNARD-JONES DISPERSION/REPULSION */
 253
 254             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 255             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 256             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 257             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 258             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 259
 260             d                = _mm_sub_pd(r00,rswitch);
 261             d                = _mm_max_pd(d,_mm_setzero_pd());
 262             d2               = _mm_mul_pd(d,d);
 263             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 264
 265             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 266
 267             /* Evaluate switch function */
 268             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 269             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 270             vvdw             = _mm_mul_pd(vvdw,sw);
 271             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 272
 273             /* Update potential sum for this i atom from the interaction with this j atom. */
 274             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 275             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 276
 277             fscal            = fvdw;
 278
 279             fscal            = _mm_and_pd(fscal,cutoff_mask);
 280
 281             /* Calculate temporary vectorial force */
 282             tx               = _mm_mul_pd(fscal,dx00);
 283             ty               = _mm_mul_pd(fscal,dy00);
 284             tz               = _mm_mul_pd(fscal,dz00);
 285
 286             /* Update vectorial force */
 287             fix0             = _mm_add_pd(fix0,tx);
 288             fiy0             = _mm_add_pd(fiy0,ty);
 289             fiz0             = _mm_add_pd(fiz0,tz);
 290
 291             fjx0             = _mm_add_pd(fjx0,tx);
 292             fjy0             = _mm_add_pd(fjy0,ty);
 293             fjz0             = _mm_add_pd(fjz0,tz);
 294
 295             }
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             if (gmx_mm_any_lt(rsq10,rcutoff2))
 302             {
 303
 304             r10              = _mm_mul_pd(rsq10,rinv10);
 305
 306             /* Compute parameters for interactions between i and j atoms */
 307             qq10             = _mm_mul_pd(iq1,jq0);
 308
 309             /* EWALD ELECTROSTATICS */
 310
 311             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 312             ewrt             = _mm_mul_pd(r10,ewtabscale);
 313             ewitab           = _mm_cvttpd_epi32(ewrt);
 314             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 315             ewitab           = _mm_slli_epi32(ewitab,2);
 316             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 317             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 318             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 319             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 320             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 321             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 322             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 323             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 324             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 325             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 326
 327             d                = _mm_sub_pd(r10,rswitch);
 328             d                = _mm_max_pd(d,_mm_setzero_pd());
 329             d2               = _mm_mul_pd(d,d);
 330             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 331
 332             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 333
 334             /* Evaluate switch function */
 335             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 336             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
 337             velec            = _mm_mul_pd(velec,sw);
 338             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             velec            = _mm_and_pd(velec,cutoff_mask);
 342             velecsum         = _mm_add_pd(velecsum,velec);
 343
 344             fscal            = felec;
 345
 346             fscal            = _mm_and_pd(fscal,cutoff_mask);
 347
 348             /* Calculate temporary vectorial force */
 349             tx               = _mm_mul_pd(fscal,dx10);
 350             ty               = _mm_mul_pd(fscal,dy10);
 351             tz               = _mm_mul_pd(fscal,dz10);
 352
 353             /* Update vectorial force */
 354             fix1             = _mm_add_pd(fix1,tx);
 355             fiy1             = _mm_add_pd(fiy1,ty);
 356             fiz1             = _mm_add_pd(fiz1,tz);
 357
 358             fjx0             = _mm_add_pd(fjx0,tx);
 359             fjy0             = _mm_add_pd(fjy0,ty);
 360             fjz0             = _mm_add_pd(fjz0,tz);
 361
 362             }
 363
 364             /**************************
 365              * CALCULATE INTERACTIONS *
 366              **************************/
 367
 368             if (gmx_mm_any_lt(rsq20,rcutoff2))
 369             {
 370
 371             r20              = _mm_mul_pd(rsq20,rinv20);
 372
 373             /* Compute parameters for interactions between i and j atoms */
 374             qq20             = _mm_mul_pd(iq2,jq0);
 375
 376             /* EWALD ELECTROSTATICS */
 377
 378             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 379             ewrt             = _mm_mul_pd(r20,ewtabscale);
 380             ewitab           = _mm_cvttpd_epi32(ewrt);
 381             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 382             ewitab           = _mm_slli_epi32(ewitab,2);
 383             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 384             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 385             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 386             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 387             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 388             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 389             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 390             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 391             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 392             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 393
 394             d                = _mm_sub_pd(r20,rswitch);
 395             d                = _mm_max_pd(d,_mm_setzero_pd());
 396             d2               = _mm_mul_pd(d,d);
 397             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 398
 399             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 400
 401             /* Evaluate switch function */
 402             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 403             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
 404             velec            = _mm_mul_pd(velec,sw);
 405             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 406
 407             /* Update potential sum for this i atom from the interaction with this j atom. */
 408             velec            = _mm_and_pd(velec,cutoff_mask);
 409             velecsum         = _mm_add_pd(velecsum,velec);
 410
 411             fscal            = felec;
 412
 413             fscal            = _mm_and_pd(fscal,cutoff_mask);
 414
 415             /* Calculate temporary vectorial force */
 416             tx               = _mm_mul_pd(fscal,dx20);
 417             ty               = _mm_mul_pd(fscal,dy20);
 418             tz               = _mm_mul_pd(fscal,dz20);
 419
 420             /* Update vectorial force */
 421             fix2             = _mm_add_pd(fix2,tx);
 422             fiy2             = _mm_add_pd(fiy2,ty);
 423             fiz2             = _mm_add_pd(fiz2,tz);
 424
 425             fjx0             = _mm_add_pd(fjx0,tx);
 426             fjy0             = _mm_add_pd(fjy0,ty);
 427             fjz0             = _mm_add_pd(fjz0,tz);
 428
 429             }
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             if (gmx_mm_any_lt(rsq30,rcutoff2))
 436             {
 437
 438             r30              = _mm_mul_pd(rsq30,rinv30);
 439
 440             /* Compute parameters for interactions between i and j atoms */
 441             qq30             = _mm_mul_pd(iq3,jq0);
 442
 443             /* EWALD ELECTROSTATICS */
 444
 445             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 446             ewrt             = _mm_mul_pd(r30,ewtabscale);
 447             ewitab           = _mm_cvttpd_epi32(ewrt);
 448             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 449             ewitab           = _mm_slli_epi32(ewitab,2);
 450             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 451             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 452             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 453             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 454             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 455             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 456             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 457             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 458             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
 459             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 460
 461             d                = _mm_sub_pd(r30,rswitch);
 462             d                = _mm_max_pd(d,_mm_setzero_pd());
 463             d2               = _mm_mul_pd(d,d);
 464             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 465
 466             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 467
 468             /* Evaluate switch function */
 469             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 470             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
 471             velec            = _mm_mul_pd(velec,sw);
 472             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 473
 474             /* Update potential sum for this i atom from the interaction with this j atom. */
 475             velec            = _mm_and_pd(velec,cutoff_mask);
 476             velecsum         = _mm_add_pd(velecsum,velec);
 477
 478             fscal            = felec;
 479
 480             fscal            = _mm_and_pd(fscal,cutoff_mask);
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = _mm_mul_pd(fscal,dx30);
 484             ty               = _mm_mul_pd(fscal,dy30);
 485             tz               = _mm_mul_pd(fscal,dz30);
 486
 487             /* Update vectorial force */
 488             fix3             = _mm_add_pd(fix3,tx);
 489             fiy3             = _mm_add_pd(fiy3,ty);
 490             fiz3             = _mm_add_pd(fiz3,tz);
 491
 492             fjx0             = _mm_add_pd(fjx0,tx);
 493             fjy0             = _mm_add_pd(fjy0,ty);
 494             fjz0             = _mm_add_pd(fjz0,tz);
 495
 496             }
 497
 498             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 499
 500             /* Inner loop uses 257 flops */
 501         }
 502
 503         if(jidx<j_index_end)
 504         {
 505
 506             jnrA             = jjnr[jidx];
 507             j_coord_offsetA  = DIM*jnrA;
 508
 509             /* load j atom coordinates */
 510             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 511                                               &jx0,&jy0,&jz0);
 512
 513             /* Calculate displacement vector */
 514             dx00             = _mm_sub_pd(ix0,jx0);
 515             dy00             = _mm_sub_pd(iy0,jy0);
 516             dz00             = _mm_sub_pd(iz0,jz0);
 517             dx10             = _mm_sub_pd(ix1,jx0);
 518             dy10             = _mm_sub_pd(iy1,jy0);
 519             dz10             = _mm_sub_pd(iz1,jz0);
 520             dx20             = _mm_sub_pd(ix2,jx0);
 521             dy20             = _mm_sub_pd(iy2,jy0);
 522             dz20             = _mm_sub_pd(iz2,jz0);
 523             dx30             = _mm_sub_pd(ix3,jx0);
 524             dy30             = _mm_sub_pd(iy3,jy0);
 525             dz30             = _mm_sub_pd(iz3,jz0);
 526
 527             /* Calculate squared distance and things based on it */
 528             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 529             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 530             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 531             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
 532
 533             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 534             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 535             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 536             rinv30           = gmx_mm_invsqrt_pd(rsq30);
 537
 538             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 539             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 540             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 541             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
 542
 543             /* Load parameters for j particles */
 544             jq0              = _mm_load_sd(charge+jnrA+0);
 545             vdwjidx0A        = 2*vdwtype[jnrA+0];
 546
 547             fjx0             = _mm_setzero_pd();
 548             fjy0             = _mm_setzero_pd();
 549             fjz0             = _mm_setzero_pd();
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             if (gmx_mm_any_lt(rsq00,rcutoff2))
 556             {
 557
 558             r00              = _mm_mul_pd(rsq00,rinv00);
 559
 560             /* Compute parameters for interactions between i and j atoms */
 561             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 562
 563             /* LENNARD-JONES DISPERSION/REPULSION */
 564
 565             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 566             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 567             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 568             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 569             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 570
 571             d                = _mm_sub_pd(r00,rswitch);
 572             d                = _mm_max_pd(d,_mm_setzero_pd());
 573             d2               = _mm_mul_pd(d,d);
 574             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 575
 576             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 577
 578             /* Evaluate switch function */
 579             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 580             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 581             vvdw             = _mm_mul_pd(vvdw,sw);
 582             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 583
 584             /* Update potential sum for this i atom from the interaction with this j atom. */
 585             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 586             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 587             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 588
 589             fscal            = fvdw;
 590
 591             fscal            = _mm_and_pd(fscal,cutoff_mask);
 592
 593             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 594
 595             /* Calculate temporary vectorial force */
 596             tx               = _mm_mul_pd(fscal,dx00);
 597             ty               = _mm_mul_pd(fscal,dy00);
 598             tz               = _mm_mul_pd(fscal,dz00);
 599
 600             /* Update vectorial force */
 601             fix0             = _mm_add_pd(fix0,tx);
 602             fiy0             = _mm_add_pd(fiy0,ty);
 603             fiz0             = _mm_add_pd(fiz0,tz);
 604
 605             fjx0             = _mm_add_pd(fjx0,tx);
 606             fjy0             = _mm_add_pd(fjy0,ty);
 607             fjz0             = _mm_add_pd(fjz0,tz);
 608
 609             }
 610
 611             /**************************
 612              * CALCULATE INTERACTIONS *
 613              **************************/
 614
 615             if (gmx_mm_any_lt(rsq10,rcutoff2))
 616             {
 617
 618             r10              = _mm_mul_pd(rsq10,rinv10);
 619
 620             /* Compute parameters for interactions between i and j atoms */
 621             qq10             = _mm_mul_pd(iq1,jq0);
 622
 623             /* EWALD ELECTROSTATICS */
 624
 625             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 626             ewrt             = _mm_mul_pd(r10,ewtabscale);
 627             ewitab           = _mm_cvttpd_epi32(ewrt);
 628             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 629             ewitab           = _mm_slli_epi32(ewitab,2);
 630             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 631             ewtabD           = _mm_setzero_pd();
 632             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 633             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 634             ewtabFn          = _mm_setzero_pd();
 635             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 636             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 637             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 638             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 639             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 640
 641             d                = _mm_sub_pd(r10,rswitch);
 642             d                = _mm_max_pd(d,_mm_setzero_pd());
 643             d2               = _mm_mul_pd(d,d);
 644             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 645
 646             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 647
 648             /* Evaluate switch function */
 649             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 650             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
 651             velec            = _mm_mul_pd(velec,sw);
 652             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 653
 654             /* Update potential sum for this i atom from the interaction with this j atom. */
 655             velec            = _mm_and_pd(velec,cutoff_mask);
 656             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 657             velecsum         = _mm_add_pd(velecsum,velec);
 658
 659             fscal            = felec;
 660
 661             fscal            = _mm_and_pd(fscal,cutoff_mask);
 662
 663             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 664
 665             /* Calculate temporary vectorial force */
 666             tx               = _mm_mul_pd(fscal,dx10);
 667             ty               = _mm_mul_pd(fscal,dy10);
 668             tz               = _mm_mul_pd(fscal,dz10);
 669
 670             /* Update vectorial force */
 671             fix1             = _mm_add_pd(fix1,tx);
 672             fiy1             = _mm_add_pd(fiy1,ty);
 673             fiz1             = _mm_add_pd(fiz1,tz);
 674
 675             fjx0             = _mm_add_pd(fjx0,tx);
 676             fjy0             = _mm_add_pd(fjy0,ty);
 677             fjz0             = _mm_add_pd(fjz0,tz);
 678
 679             }
 680
 681             /**************************
 682              * CALCULATE INTERACTIONS *
 683              **************************/
 684
 685             if (gmx_mm_any_lt(rsq20,rcutoff2))
 686             {
 687
 688             r20              = _mm_mul_pd(rsq20,rinv20);
 689
 690             /* Compute parameters for interactions between i and j atoms */
 691             qq20             = _mm_mul_pd(iq2,jq0);
 692
 693             /* EWALD ELECTROSTATICS */
 694
 695             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 696             ewrt             = _mm_mul_pd(r20,ewtabscale);
 697             ewitab           = _mm_cvttpd_epi32(ewrt);
 698             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 699             ewitab           = _mm_slli_epi32(ewitab,2);
 700             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 701             ewtabD           = _mm_setzero_pd();
 702             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 703             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 704             ewtabFn          = _mm_setzero_pd();
 705             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 706             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 707             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 708             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 709             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 710
 711             d                = _mm_sub_pd(r20,rswitch);
 712             d                = _mm_max_pd(d,_mm_setzero_pd());
 713             d2               = _mm_mul_pd(d,d);
 714             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 715
 716             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 717
 718             /* Evaluate switch function */
 719             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 720             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
 721             velec            = _mm_mul_pd(velec,sw);
 722             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 723
 724             /* Update potential sum for this i atom from the interaction with this j atom. */
 725             velec            = _mm_and_pd(velec,cutoff_mask);
 726             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 727             velecsum         = _mm_add_pd(velecsum,velec);
 728
 729             fscal            = felec;
 730
 731             fscal            = _mm_and_pd(fscal,cutoff_mask);
 732
 733             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 734
 735             /* Calculate temporary vectorial force */
 736             tx               = _mm_mul_pd(fscal,dx20);
 737             ty               = _mm_mul_pd(fscal,dy20);
 738             tz               = _mm_mul_pd(fscal,dz20);
 739
 740             /* Update vectorial force */
 741             fix2             = _mm_add_pd(fix2,tx);
 742             fiy2             = _mm_add_pd(fiy2,ty);
 743             fiz2             = _mm_add_pd(fiz2,tz);
 744
 745             fjx0             = _mm_add_pd(fjx0,tx);
 746             fjy0             = _mm_add_pd(fjy0,ty);
 747             fjz0             = _mm_add_pd(fjz0,tz);
 748
 749             }
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             if (gmx_mm_any_lt(rsq30,rcutoff2))
 756             {
 757
 758             r30              = _mm_mul_pd(rsq30,rinv30);
 759
 760             /* Compute parameters for interactions between i and j atoms */
 761             qq30             = _mm_mul_pd(iq3,jq0);
 762
 763             /* EWALD ELECTROSTATICS */
 764
 765             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 766             ewrt             = _mm_mul_pd(r30,ewtabscale);
 767             ewitab           = _mm_cvttpd_epi32(ewrt);
 768             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 769             ewitab           = _mm_slli_epi32(ewitab,2);
 770             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 771             ewtabD           = _mm_setzero_pd();
 772             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 773             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 774             ewtabFn          = _mm_setzero_pd();
 775             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 776             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 777             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 778             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
 779             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
 780
 781             d                = _mm_sub_pd(r30,rswitch);
 782             d                = _mm_max_pd(d,_mm_setzero_pd());
 783             d2               = _mm_mul_pd(d,d);
 784             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 785
 786             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 787
 788             /* Evaluate switch function */
 789             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 790             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
 791             velec            = _mm_mul_pd(velec,sw);
 792             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
 793
 794             /* Update potential sum for this i atom from the interaction with this j atom. */
 795             velec            = _mm_and_pd(velec,cutoff_mask);
 796             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 797             velecsum         = _mm_add_pd(velecsum,velec);
 798
 799             fscal            = felec;
 800
 801             fscal            = _mm_and_pd(fscal,cutoff_mask);
 802
 803             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 804
 805             /* Calculate temporary vectorial force */
 806             tx               = _mm_mul_pd(fscal,dx30);
 807             ty               = _mm_mul_pd(fscal,dy30);
 808             tz               = _mm_mul_pd(fscal,dz30);
 809
 810             /* Update vectorial force */
 811             fix3             = _mm_add_pd(fix3,tx);
 812             fiy3             = _mm_add_pd(fiy3,ty);
 813             fiz3             = _mm_add_pd(fiz3,tz);
 814
 815             fjx0             = _mm_add_pd(fjx0,tx);
 816             fjy0             = _mm_add_pd(fjy0,ty);
 817             fjz0             = _mm_add_pd(fjz0,tz);
 818
 819             }
 820
 821             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 822
 823             /* Inner loop uses 257 flops */
 824         }
 825
 826         /* End of innermost loop */
 827
 828         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 829                                               f+i_coord_offset,fshift+i_shift_offset);
 830
 831         ggid                        = gid[iidx];
 832         /* Update potential energies */
 833         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 834         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 835
 836         /* Increment number of inner iterations */
 837         inneriter                  += j_index_end - j_index_start;
 838
 839         /* Outer loop uses 26 flops */
 840     }
 841
 842     /* Increment number of outer iterations */
 843     outeriter        += nri;
 844
 845     /* Update outer/inner flops */
 846
 847     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*257);
 848 }
 849 /*
 850  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse4_1_double
 851  * Electrostatics interaction: Ewald
 852  * VdW interaction:            LennardJones
 853  * Geometry:                   Water4-Particle
 854  * Calculate force/pot:        Force
 855  */
 856 void
 857 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse4_1_double
 858                     (t_nblist * gmx_restrict                nlist,
 859                      rvec * gmx_restrict                    xx,
 860                      rvec * gmx_restrict                    ff,
 861                      t_forcerec * gmx_restrict              fr,
 862                      t_mdatoms * gmx_restrict               mdatoms,
 863                      nb_kernel_data_t * gmx_restrict        kernel_data,
 864                      t_nrnb * gmx_restrict                  nrnb)
 865 {
 866     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 867      * just 0 for non-waters.
 868      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 869      * jnr indices corresponding to data put in the four positions in the SIMD register.
 870      */
 871     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 872     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 873     int              jnrA,jnrB;
 874     int              j_coord_offsetA,j_coord_offsetB;
 875     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 876     real             rcutoff_scalar;
 877     real             *shiftvec,*fshift,*x,*f;
 878     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 879     int              vdwioffset0;
 880     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 881     int              vdwioffset1;
 882     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 883     int              vdwioffset2;
 884     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 885     int              vdwioffset3;
 886     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 887     int              vdwjidx0A,vdwjidx0B;
 888     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 889     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 890     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 891     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 892     __m128d          dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 893     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 894     real             *charge;
 895     int              nvdwtype;
 896     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 897     int              *vdwtype;
 898     real             *vdwparam;
 899     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 900     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 901     __m128i          ewitab;
 902     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 903     real             *ewtab;
 904     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 905     real             rswitch_scalar,d_scalar;
 906     __m128d          dummy_mask,cutoff_mask;
 907     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 908     __m128d          one     = _mm_set1_pd(1.0);
 909     __m128d          two     = _mm_set1_pd(2.0);
 910     x                = xx[0];
 911     f                = ff[0];
 912
 913     nri              = nlist->nri;
 914     iinr             = nlist->iinr;
 915     jindex           = nlist->jindex;
 916     jjnr             = nlist->jjnr;
 917     shiftidx         = nlist->shift;
 918     gid              = nlist->gid;
 919     shiftvec         = fr->shift_vec[0];
 920     fshift           = fr->fshift[0];
 921     facel            = _mm_set1_pd(fr->epsfac);
 922     charge           = mdatoms->chargeA;
 923     nvdwtype         = fr->ntype;
 924     vdwparam         = fr->nbfp;
 925     vdwtype          = mdatoms->typeA;
 926
 927     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 928     ewtab            = fr->ic->tabq_coul_FDV0;
 929     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 930     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 931
 932     /* Setup water-specific parameters */
 933     inr              = nlist->iinr[0];
 934     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 935     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 936     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 937     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 938
 939     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 940     rcutoff_scalar   = fr->rcoulomb;
 941     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 942     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 943
 944     rswitch_scalar   = fr->rcoulomb_switch;
 945     rswitch          = _mm_set1_pd(rswitch_scalar);
 946     /* Setup switch parameters */
 947     d_scalar         = rcutoff_scalar-rswitch_scalar;
 948     d                = _mm_set1_pd(d_scalar);
 949     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 950     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 951     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 952     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 953     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 954     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 955
 956     /* Avoid stupid compiler warnings */
 957     jnrA = jnrB = 0;
 958     j_coord_offsetA = 0;
 959     j_coord_offsetB = 0;
 960
 961     outeriter        = 0;
 962     inneriter        = 0;
 963
 964     /* Start outer loop over neighborlists */
 965     for(iidx=0; iidx<nri; iidx++)
 966     {
 967         /* Load shift vector for this list */
 968         i_shift_offset   = DIM*shiftidx[iidx];
 969
 970         /* Load limits for loop over neighbors */
 971         j_index_start    = jindex[iidx];
 972         j_index_end      = jindex[iidx+1];
 973
 974         /* Get outer coordinate index */
 975         inr              = iinr[iidx];
 976         i_coord_offset   = DIM*inr;
 977
 978         /* Load i particle coords and add shift vector */
 979         gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 980                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 981
 982         fix0             = _mm_setzero_pd();
 983         fiy0             = _mm_setzero_pd();
 984         fiz0             = _mm_setzero_pd();
 985         fix1             = _mm_setzero_pd();
 986         fiy1             = _mm_setzero_pd();
 987         fiz1             = _mm_setzero_pd();
 988         fix2             = _mm_setzero_pd();
 989         fiy2             = _mm_setzero_pd();
 990         fiz2             = _mm_setzero_pd();
 991         fix3             = _mm_setzero_pd();
 992         fiy3             = _mm_setzero_pd();
 993         fiz3             = _mm_setzero_pd();
 994
 995         /* Start inner kernel loop */
 996         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 997         {
 998
 999             /* Get j neighbor index, and coordinate index */
1000             jnrA             = jjnr[jidx];
1001             jnrB             = jjnr[jidx+1];
1002             j_coord_offsetA  = DIM*jnrA;
1003             j_coord_offsetB  = DIM*jnrB;
1004
1005             /* load j atom coordinates */
1006             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1007                                               &jx0,&jy0,&jz0);
1008
1009             /* Calculate displacement vector */
1010             dx00             = _mm_sub_pd(ix0,jx0);
1011             dy00             = _mm_sub_pd(iy0,jy0);
1012             dz00             = _mm_sub_pd(iz0,jz0);
1013             dx10             = _mm_sub_pd(ix1,jx0);
1014             dy10             = _mm_sub_pd(iy1,jy0);
1015             dz10             = _mm_sub_pd(iz1,jz0);
1016             dx20             = _mm_sub_pd(ix2,jx0);
1017             dy20             = _mm_sub_pd(iy2,jy0);
1018             dz20             = _mm_sub_pd(iz2,jz0);
1019             dx30             = _mm_sub_pd(ix3,jx0);
1020             dy30             = _mm_sub_pd(iy3,jy0);
1021             dz30             = _mm_sub_pd(iz3,jz0);
1022
1023             /* Calculate squared distance and things based on it */
1024             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1025             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1026             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1027             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1028
1029             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1030             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1031             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1032             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1033
1034             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1035             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1036             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1037             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1038
1039             /* Load parameters for j particles */
1040             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
1041             vdwjidx0A        = 2*vdwtype[jnrA+0];
1042             vdwjidx0B        = 2*vdwtype[jnrB+0];
1043
1044             fjx0             = _mm_setzero_pd();
1045             fjy0             = _mm_setzero_pd();
1046             fjz0             = _mm_setzero_pd();
1047
1048             /**************************
1049              * CALCULATE INTERACTIONS *
1050              **************************/
1051
1052             if (gmx_mm_any_lt(rsq00,rcutoff2))
1053             {
1054
1055             r00              = _mm_mul_pd(rsq00,rinv00);
1056
1057             /* Compute parameters for interactions between i and j atoms */
1058             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
1059                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1060
1061             /* LENNARD-JONES DISPERSION/REPULSION */
1062
1063             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1064             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1065             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1066             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1067             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1068
1069             d                = _mm_sub_pd(r00,rswitch);
1070             d                = _mm_max_pd(d,_mm_setzero_pd());
1071             d2               = _mm_mul_pd(d,d);
1072             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1073
1074             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1075
1076             /* Evaluate switch function */
1077             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1078             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1079             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1080
1081             fscal            = fvdw;
1082
1083             fscal            = _mm_and_pd(fscal,cutoff_mask);
1084
1085             /* Calculate temporary vectorial force */
1086             tx               = _mm_mul_pd(fscal,dx00);
1087             ty               = _mm_mul_pd(fscal,dy00);
1088             tz               = _mm_mul_pd(fscal,dz00);
1089
1090             /* Update vectorial force */
1091             fix0             = _mm_add_pd(fix0,tx);
1092             fiy0             = _mm_add_pd(fiy0,ty);
1093             fiz0             = _mm_add_pd(fiz0,tz);
1094
1095             fjx0             = _mm_add_pd(fjx0,tx);
1096             fjy0             = _mm_add_pd(fjy0,ty);
1097             fjz0             = _mm_add_pd(fjz0,tz);
1098
1099             }
1100
1101             /**************************
1102              * CALCULATE INTERACTIONS *
1103              **************************/
1104
1105             if (gmx_mm_any_lt(rsq10,rcutoff2))
1106             {
1107
1108             r10              = _mm_mul_pd(rsq10,rinv10);
1109
1110             /* Compute parameters for interactions between i and j atoms */
1111             qq10             = _mm_mul_pd(iq1,jq0);
1112
1113             /* EWALD ELECTROSTATICS */
1114
1115             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116             ewrt             = _mm_mul_pd(r10,ewtabscale);
1117             ewitab           = _mm_cvttpd_epi32(ewrt);
1118             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1119             ewitab           = _mm_slli_epi32(ewitab,2);
1120             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1121             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1122             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1123             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1124             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1125             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1126             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1127             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1128             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1129             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1130
1131             d                = _mm_sub_pd(r10,rswitch);
1132             d                = _mm_max_pd(d,_mm_setzero_pd());
1133             d2               = _mm_mul_pd(d,d);
1134             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1135
1136             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1137
1138             /* Evaluate switch function */
1139             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1140             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1141             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1142
1143             fscal            = felec;
1144
1145             fscal            = _mm_and_pd(fscal,cutoff_mask);
1146
1147             /* Calculate temporary vectorial force */
1148             tx               = _mm_mul_pd(fscal,dx10);
1149             ty               = _mm_mul_pd(fscal,dy10);
1150             tz               = _mm_mul_pd(fscal,dz10);
1151
1152             /* Update vectorial force */
1153             fix1             = _mm_add_pd(fix1,tx);
1154             fiy1             = _mm_add_pd(fiy1,ty);
1155             fiz1             = _mm_add_pd(fiz1,tz);
1156
1157             fjx0             = _mm_add_pd(fjx0,tx);
1158             fjy0             = _mm_add_pd(fjy0,ty);
1159             fjz0             = _mm_add_pd(fjz0,tz);
1160
1161             }
1162
1163             /**************************
1164              * CALCULATE INTERACTIONS *
1165              **************************/
1166
1167             if (gmx_mm_any_lt(rsq20,rcutoff2))
1168             {
1169
1170             r20              = _mm_mul_pd(rsq20,rinv20);
1171
1172             /* Compute parameters for interactions between i and j atoms */
1173             qq20             = _mm_mul_pd(iq2,jq0);
1174
1175             /* EWALD ELECTROSTATICS */
1176
1177             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1178             ewrt             = _mm_mul_pd(r20,ewtabscale);
1179             ewitab           = _mm_cvttpd_epi32(ewrt);
1180             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1181             ewitab           = _mm_slli_epi32(ewitab,2);
1182             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1183             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1184             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1185             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1186             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1187             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1188             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1189             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1190             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1191             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1192
1193             d                = _mm_sub_pd(r20,rswitch);
1194             d                = _mm_max_pd(d,_mm_setzero_pd());
1195             d2               = _mm_mul_pd(d,d);
1196             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1197
1198             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1199
1200             /* Evaluate switch function */
1201             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1202             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1203             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1204
1205             fscal            = felec;
1206
1207             fscal            = _mm_and_pd(fscal,cutoff_mask);
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = _mm_mul_pd(fscal,dx20);
1211             ty               = _mm_mul_pd(fscal,dy20);
1212             tz               = _mm_mul_pd(fscal,dz20);
1213
1214             /* Update vectorial force */
1215             fix2             = _mm_add_pd(fix2,tx);
1216             fiy2             = _mm_add_pd(fiy2,ty);
1217             fiz2             = _mm_add_pd(fiz2,tz);
1218
1219             fjx0             = _mm_add_pd(fjx0,tx);
1220             fjy0             = _mm_add_pd(fjy0,ty);
1221             fjz0             = _mm_add_pd(fjz0,tz);
1222
1223             }
1224
1225             /**************************
1226              * CALCULATE INTERACTIONS *
1227              **************************/
1228
1229             if (gmx_mm_any_lt(rsq30,rcutoff2))
1230             {
1231
1232             r30              = _mm_mul_pd(rsq30,rinv30);
1233
1234             /* Compute parameters for interactions between i and j atoms */
1235             qq30             = _mm_mul_pd(iq3,jq0);
1236
1237             /* EWALD ELECTROSTATICS */
1238
1239             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1240             ewrt             = _mm_mul_pd(r30,ewtabscale);
1241             ewitab           = _mm_cvttpd_epi32(ewrt);
1242             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1243             ewitab           = _mm_slli_epi32(ewitab,2);
1244             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1245             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1246             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1247             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1248             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1249             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1250             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1251             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1252             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1253             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1254
1255             d                = _mm_sub_pd(r30,rswitch);
1256             d                = _mm_max_pd(d,_mm_setzero_pd());
1257             d2               = _mm_mul_pd(d,d);
1258             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1259
1260             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1261
1262             /* Evaluate switch function */
1263             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1264             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1265             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1266
1267             fscal            = felec;
1268
1269             fscal            = _mm_and_pd(fscal,cutoff_mask);
1270
1271             /* Calculate temporary vectorial force */
1272             tx               = _mm_mul_pd(fscal,dx30);
1273             ty               = _mm_mul_pd(fscal,dy30);
1274             tz               = _mm_mul_pd(fscal,dz30);
1275
1276             /* Update vectorial force */
1277             fix3             = _mm_add_pd(fix3,tx);
1278             fiy3             = _mm_add_pd(fiy3,ty);
1279             fiz3             = _mm_add_pd(fiz3,tz);
1280
1281             fjx0             = _mm_add_pd(fjx0,tx);
1282             fjy0             = _mm_add_pd(fjy0,ty);
1283             fjz0             = _mm_add_pd(fjz0,tz);
1284
1285             }
1286
1287             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1288
1289             /* Inner loop uses 245 flops */
1290         }
1291
1292         if(jidx<j_index_end)
1293         {
1294
1295             jnrA             = jjnr[jidx];
1296             j_coord_offsetA  = DIM*jnrA;
1297
1298             /* load j atom coordinates */
1299             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1300                                               &jx0,&jy0,&jz0);
1301
1302             /* Calculate displacement vector */
1303             dx00             = _mm_sub_pd(ix0,jx0);
1304             dy00             = _mm_sub_pd(iy0,jy0);
1305             dz00             = _mm_sub_pd(iz0,jz0);
1306             dx10             = _mm_sub_pd(ix1,jx0);
1307             dy10             = _mm_sub_pd(iy1,jy0);
1308             dz10             = _mm_sub_pd(iz1,jz0);
1309             dx20             = _mm_sub_pd(ix2,jx0);
1310             dy20             = _mm_sub_pd(iy2,jy0);
1311             dz20             = _mm_sub_pd(iz2,jz0);
1312             dx30             = _mm_sub_pd(ix3,jx0);
1313             dy30             = _mm_sub_pd(iy3,jy0);
1314             dz30             = _mm_sub_pd(iz3,jz0);
1315
1316             /* Calculate squared distance and things based on it */
1317             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1318             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1319             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1320             rsq30            = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1321
1322             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1323             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1324             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1325             rinv30           = gmx_mm_invsqrt_pd(rsq30);
1326
1327             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1328             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1329             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1330             rinvsq30         = _mm_mul_pd(rinv30,rinv30);
1331
1332             /* Load parameters for j particles */
1333             jq0              = _mm_load_sd(charge+jnrA+0);
1334             vdwjidx0A        = 2*vdwtype[jnrA+0];
1335
1336             fjx0             = _mm_setzero_pd();
1337             fjy0             = _mm_setzero_pd();
1338             fjz0             = _mm_setzero_pd();
1339
1340             /**************************
1341              * CALCULATE INTERACTIONS *
1342              **************************/
1343
1344             if (gmx_mm_any_lt(rsq00,rcutoff2))
1345             {
1346
1347             r00              = _mm_mul_pd(rsq00,rinv00);
1348
1349             /* Compute parameters for interactions between i and j atoms */
1350             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1351
1352             /* LENNARD-JONES DISPERSION/REPULSION */
1353
1354             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1355             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1356             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1357             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1358             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1359
1360             d                = _mm_sub_pd(r00,rswitch);
1361             d                = _mm_max_pd(d,_mm_setzero_pd());
1362             d2               = _mm_mul_pd(d,d);
1363             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1364
1365             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1366
1367             /* Evaluate switch function */
1368             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1369             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1370             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1371
1372             fscal            = fvdw;
1373
1374             fscal            = _mm_and_pd(fscal,cutoff_mask);
1375
1376             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1377
1378             /* Calculate temporary vectorial force */
1379             tx               = _mm_mul_pd(fscal,dx00);
1380             ty               = _mm_mul_pd(fscal,dy00);
1381             tz               = _mm_mul_pd(fscal,dz00);
1382
1383             /* Update vectorial force */
1384             fix0             = _mm_add_pd(fix0,tx);
1385             fiy0             = _mm_add_pd(fiy0,ty);
1386             fiz0             = _mm_add_pd(fiz0,tz);
1387
1388             fjx0             = _mm_add_pd(fjx0,tx);
1389             fjy0             = _mm_add_pd(fjy0,ty);
1390             fjz0             = _mm_add_pd(fjz0,tz);
1391
1392             }
1393
1394             /**************************
1395              * CALCULATE INTERACTIONS *
1396              **************************/
1397
1398             if (gmx_mm_any_lt(rsq10,rcutoff2))
1399             {
1400
1401             r10              = _mm_mul_pd(rsq10,rinv10);
1402
1403             /* Compute parameters for interactions between i and j atoms */
1404             qq10             = _mm_mul_pd(iq1,jq0);
1405
1406             /* EWALD ELECTROSTATICS */
1407
1408             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1409             ewrt             = _mm_mul_pd(r10,ewtabscale);
1410             ewitab           = _mm_cvttpd_epi32(ewrt);
1411             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1412             ewitab           = _mm_slli_epi32(ewitab,2);
1413             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1414             ewtabD           = _mm_setzero_pd();
1415             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1416             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1417             ewtabFn          = _mm_setzero_pd();
1418             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1419             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1420             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1421             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1422             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1423
1424             d                = _mm_sub_pd(r10,rswitch);
1425             d                = _mm_max_pd(d,_mm_setzero_pd());
1426             d2               = _mm_mul_pd(d,d);
1427             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1428
1429             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1430
1431             /* Evaluate switch function */
1432             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1433             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1434             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1435
1436             fscal            = felec;
1437
1438             fscal            = _mm_and_pd(fscal,cutoff_mask);
1439
1440             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1441
1442             /* Calculate temporary vectorial force */
1443             tx               = _mm_mul_pd(fscal,dx10);
1444             ty               = _mm_mul_pd(fscal,dy10);
1445             tz               = _mm_mul_pd(fscal,dz10);
1446
1447             /* Update vectorial force */
1448             fix1             = _mm_add_pd(fix1,tx);
1449             fiy1             = _mm_add_pd(fiy1,ty);
1450             fiz1             = _mm_add_pd(fiz1,tz);
1451
1452             fjx0             = _mm_add_pd(fjx0,tx);
1453             fjy0             = _mm_add_pd(fjy0,ty);
1454             fjz0             = _mm_add_pd(fjz0,tz);
1455
1456             }
1457
1458             /**************************
1459              * CALCULATE INTERACTIONS *
1460              **************************/
1461
1462             if (gmx_mm_any_lt(rsq20,rcutoff2))
1463             {
1464
1465             r20              = _mm_mul_pd(rsq20,rinv20);
1466
1467             /* Compute parameters for interactions between i and j atoms */
1468             qq20             = _mm_mul_pd(iq2,jq0);
1469
1470             /* EWALD ELECTROSTATICS */
1471
1472             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1473             ewrt             = _mm_mul_pd(r20,ewtabscale);
1474             ewitab           = _mm_cvttpd_epi32(ewrt);
1475             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1476             ewitab           = _mm_slli_epi32(ewitab,2);
1477             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1478             ewtabD           = _mm_setzero_pd();
1479             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1480             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1481             ewtabFn          = _mm_setzero_pd();
1482             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1483             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1484             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1485             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1486             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1487
1488             d                = _mm_sub_pd(r20,rswitch);
1489             d                = _mm_max_pd(d,_mm_setzero_pd());
1490             d2               = _mm_mul_pd(d,d);
1491             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1492
1493             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1494
1495             /* Evaluate switch function */
1496             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1497             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1498             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1499
1500             fscal            = felec;
1501
1502             fscal            = _mm_and_pd(fscal,cutoff_mask);
1503
1504             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1505
1506             /* Calculate temporary vectorial force */
1507             tx               = _mm_mul_pd(fscal,dx20);
1508             ty               = _mm_mul_pd(fscal,dy20);
1509             tz               = _mm_mul_pd(fscal,dz20);
1510
1511             /* Update vectorial force */
1512             fix2             = _mm_add_pd(fix2,tx);
1513             fiy2             = _mm_add_pd(fiy2,ty);
1514             fiz2             = _mm_add_pd(fiz2,tz);
1515
1516             fjx0             = _mm_add_pd(fjx0,tx);
1517             fjy0             = _mm_add_pd(fjy0,ty);
1518             fjz0             = _mm_add_pd(fjz0,tz);
1519
1520             }
1521
1522             /**************************
1523              * CALCULATE INTERACTIONS *
1524              **************************/
1525
1526             if (gmx_mm_any_lt(rsq30,rcutoff2))
1527             {
1528
1529             r30              = _mm_mul_pd(rsq30,rinv30);
1530
1531             /* Compute parameters for interactions between i and j atoms */
1532             qq30             = _mm_mul_pd(iq3,jq0);
1533
1534             /* EWALD ELECTROSTATICS */
1535
1536             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1537             ewrt             = _mm_mul_pd(r30,ewtabscale);
1538             ewitab           = _mm_cvttpd_epi32(ewrt);
1539             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1540             ewitab           = _mm_slli_epi32(ewitab,2);
1541             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1542             ewtabD           = _mm_setzero_pd();
1543             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1544             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1545             ewtabFn          = _mm_setzero_pd();
1546             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1547             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1548             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1549             velec            = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1550             felec            = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1551
1552             d                = _mm_sub_pd(r30,rswitch);
1553             d                = _mm_max_pd(d,_mm_setzero_pd());
1554             d2               = _mm_mul_pd(d,d);
1555             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1556
1557             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1558
1559             /* Evaluate switch function */
1560             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1561             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1562             cutoff_mask      = _mm_cmplt_pd(rsq30,rcutoff2);
1563
1564             fscal            = felec;
1565
1566             fscal            = _mm_and_pd(fscal,cutoff_mask);
1567
1568             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1569
1570             /* Calculate temporary vectorial force */
1571             tx               = _mm_mul_pd(fscal,dx30);
1572             ty               = _mm_mul_pd(fscal,dy30);
1573             tz               = _mm_mul_pd(fscal,dz30);
1574
1575             /* Update vectorial force */
1576             fix3             = _mm_add_pd(fix3,tx);
1577             fiy3             = _mm_add_pd(fiy3,ty);
1578             fiz3             = _mm_add_pd(fiz3,tz);
1579
1580             fjx0             = _mm_add_pd(fjx0,tx);
1581             fjy0             = _mm_add_pd(fjy0,ty);
1582             fjz0             = _mm_add_pd(fjz0,tz);
1583
1584             }
1585
1586             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1587
1588             /* Inner loop uses 245 flops */
1589         }
1590
1591         /* End of innermost loop */
1592
1593         gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1594                                               f+i_coord_offset,fshift+i_shift_offset);
1595
1596         /* Increment number of inner iterations */
1597         inneriter                  += j_index_end - j_index_start;
1598
1599         /* Outer loop uses 24 flops */
1600     }
1601
1602     /* Increment number of outer iterations */
1603     outeriter        += nri;
1604
1605     /* Update outer/inner flops */
1606
1607     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*245);
1608 }