src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSw_VdwNone_GeomW3P1_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwNone_GeomW3P1_VF_sse4_1_single
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSw_VdwNone_GeomW3P1_VF_sse4_1_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  92     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  93     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     __m128i          ewitab;
  96     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  97     real             *ewtab;
  98     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  99     real             rswitch_scalar,d_scalar;
 100     __m128           dummy_mask,cutoff_mask;
 101     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 102     __m128           one     = _mm_set1_ps(1.0);
 103     __m128           two     = _mm_set1_ps(2.0);
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = _mm_set1_ps(fr->ic->epsfac);
 116     charge           = mdatoms->chargeA;
 117
 118     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 119     ewtab            = fr->ic->tabq_coul_FDV0;
 120     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 121     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 126     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 127     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 128
 129     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 130     rcutoff_scalar   = fr->ic->rcoulomb;
 131     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 132     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 133
 134     rswitch_scalar   = fr->ic->rcoulomb_switch;
 135     rswitch          = _mm_set1_ps(rswitch_scalar);
 136     /* Setup switch parameters */
 137     d_scalar         = rcutoff_scalar-rswitch_scalar;
 138     d                = _mm_set1_ps(d_scalar);
 139     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 140     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 141     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 142     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 143     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 144     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 145
 146     /* Avoid stupid compiler warnings */
 147     jnrA = jnrB = jnrC = jnrD = 0;
 148     j_coord_offsetA = 0;
 149     j_coord_offsetB = 0;
 150     j_coord_offsetC = 0;
 151     j_coord_offsetD = 0;
 152
 153     outeriter        = 0;
 154     inneriter        = 0;
 155
 156     for(iidx=0;iidx<4*DIM;iidx++)
 157     {
 158         scratch[iidx] = 0.0;
 159     }
 160
 161     /* Start outer loop over neighborlists */
 162     for(iidx=0; iidx<nri; iidx++)
 163     {
 164         /* Load shift vector for this list */
 165         i_shift_offset   = DIM*shiftidx[iidx];
 166
 167         /* Load limits for loop over neighbors */
 168         j_index_start    = jindex[iidx];
 169         j_index_end      = jindex[iidx+1];
 170
 171         /* Get outer coordinate index */
 172         inr              = iinr[iidx];
 173         i_coord_offset   = DIM*inr;
 174
 175         /* Load i particle coords and add shift vector */
 176         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 177                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 178
 179         fix0             = _mm_setzero_ps();
 180         fiy0             = _mm_setzero_ps();
 181         fiz0             = _mm_setzero_ps();
 182         fix1             = _mm_setzero_ps();
 183         fiy1             = _mm_setzero_ps();
 184         fiz1             = _mm_setzero_ps();
 185         fix2             = _mm_setzero_ps();
 186         fiy2             = _mm_setzero_ps();
 187         fiz2             = _mm_setzero_ps();
 188
 189         /* Reset potential sums */
 190         velecsum         = _mm_setzero_ps();
 191
 192         /* Start inner kernel loop */
 193         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 194         {
 195
 196             /* Get j neighbor index, and coordinate index */
 197             jnrA             = jjnr[jidx];
 198             jnrB             = jjnr[jidx+1];
 199             jnrC             = jjnr[jidx+2];
 200             jnrD             = jjnr[jidx+3];
 201             j_coord_offsetA  = DIM*jnrA;
 202             j_coord_offsetB  = DIM*jnrB;
 203             j_coord_offsetC  = DIM*jnrC;
 204             j_coord_offsetD  = DIM*jnrD;
 205
 206             /* load j atom coordinates */
 207             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 208                                               x+j_coord_offsetC,x+j_coord_offsetD,
 209                                               &jx0,&jy0,&jz0);
 210
 211             /* Calculate displacement vector */
 212             dx00             = _mm_sub_ps(ix0,jx0);
 213             dy00             = _mm_sub_ps(iy0,jy0);
 214             dz00             = _mm_sub_ps(iz0,jz0);
 215             dx10             = _mm_sub_ps(ix1,jx0);
 216             dy10             = _mm_sub_ps(iy1,jy0);
 217             dz10             = _mm_sub_ps(iz1,jz0);
 218             dx20             = _mm_sub_ps(ix2,jx0);
 219             dy20             = _mm_sub_ps(iy2,jy0);
 220             dz20             = _mm_sub_ps(iz2,jz0);
 221
 222             /* Calculate squared distance and things based on it */
 223             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 224             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 225             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 226
 227             rinv00           = sse41_invsqrt_f(rsq00);
 228             rinv10           = sse41_invsqrt_f(rsq10);
 229             rinv20           = sse41_invsqrt_f(rsq20);
 230
 231             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 232             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 233             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 234
 235             /* Load parameters for j particles */
 236             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 237                                                               charge+jnrC+0,charge+jnrD+0);
 238
 239             fjx0             = _mm_setzero_ps();
 240             fjy0             = _mm_setzero_ps();
 241             fjz0             = _mm_setzero_ps();
 242
 243             /**************************
 244              * CALCULATE INTERACTIONS *
 245              **************************/
 246
 247             if (gmx_mm_any_lt(rsq00,rcutoff2))
 248             {
 249
 250             r00              = _mm_mul_ps(rsq00,rinv00);
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             qq00             = _mm_mul_ps(iq0,jq0);
 254
 255             /* EWALD ELECTROSTATICS */
 256
 257             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 258             ewrt             = _mm_mul_ps(r00,ewtabscale);
 259             ewitab           = _mm_cvttps_epi32(ewrt);
 260             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 261             ewitab           = _mm_slli_epi32(ewitab,2);
 262             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 263             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 264             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 265             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 266             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 267             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 268             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 269             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 270             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 271
 272             d                = _mm_sub_ps(r00,rswitch);
 273             d                = _mm_max_ps(d,_mm_setzero_ps());
 274             d2               = _mm_mul_ps(d,d);
 275             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 276
 277             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 278
 279             /* Evaluate switch function */
 280             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 281             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
 282             velec            = _mm_mul_ps(velec,sw);
 283             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 284
 285             /* Update potential sum for this i atom from the interaction with this j atom. */
 286             velec            = _mm_and_ps(velec,cutoff_mask);
 287             velecsum         = _mm_add_ps(velecsum,velec);
 288
 289             fscal            = felec;
 290
 291             fscal            = _mm_and_ps(fscal,cutoff_mask);
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = _mm_mul_ps(fscal,dx00);
 295             ty               = _mm_mul_ps(fscal,dy00);
 296             tz               = _mm_mul_ps(fscal,dz00);
 297
 298             /* Update vectorial force */
 299             fix0             = _mm_add_ps(fix0,tx);
 300             fiy0             = _mm_add_ps(fiy0,ty);
 301             fiz0             = _mm_add_ps(fiz0,tz);
 302
 303             fjx0             = _mm_add_ps(fjx0,tx);
 304             fjy0             = _mm_add_ps(fjy0,ty);
 305             fjz0             = _mm_add_ps(fjz0,tz);
 306
 307             }
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             if (gmx_mm_any_lt(rsq10,rcutoff2))
 314             {
 315
 316             r10              = _mm_mul_ps(rsq10,rinv10);
 317
 318             /* Compute parameters for interactions between i and j atoms */
 319             qq10             = _mm_mul_ps(iq1,jq0);
 320
 321             /* EWALD ELECTROSTATICS */
 322
 323             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 324             ewrt             = _mm_mul_ps(r10,ewtabscale);
 325             ewitab           = _mm_cvttps_epi32(ewrt);
 326             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 327             ewitab           = _mm_slli_epi32(ewitab,2);
 328             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 329             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 330             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 331             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 332             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 333             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 334             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 335             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 336             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 337
 338             d                = _mm_sub_ps(r10,rswitch);
 339             d                = _mm_max_ps(d,_mm_setzero_ps());
 340             d2               = _mm_mul_ps(d,d);
 341             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 342
 343             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 344
 345             /* Evaluate switch function */
 346             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 347             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
 348             velec            = _mm_mul_ps(velec,sw);
 349             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 350
 351             /* Update potential sum for this i atom from the interaction with this j atom. */
 352             velec            = _mm_and_ps(velec,cutoff_mask);
 353             velecsum         = _mm_add_ps(velecsum,velec);
 354
 355             fscal            = felec;
 356
 357             fscal            = _mm_and_ps(fscal,cutoff_mask);
 358
 359             /* Calculate temporary vectorial force */
 360             tx               = _mm_mul_ps(fscal,dx10);
 361             ty               = _mm_mul_ps(fscal,dy10);
 362             tz               = _mm_mul_ps(fscal,dz10);
 363
 364             /* Update vectorial force */
 365             fix1             = _mm_add_ps(fix1,tx);
 366             fiy1             = _mm_add_ps(fiy1,ty);
 367             fiz1             = _mm_add_ps(fiz1,tz);
 368
 369             fjx0             = _mm_add_ps(fjx0,tx);
 370             fjy0             = _mm_add_ps(fjy0,ty);
 371             fjz0             = _mm_add_ps(fjz0,tz);
 372
 373             }
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 377              **************************/
 378
 379             if (gmx_mm_any_lt(rsq20,rcutoff2))
 380             {
 381
 382             r20              = _mm_mul_ps(rsq20,rinv20);
 383
 384             /* Compute parameters for interactions between i and j atoms */
 385             qq20             = _mm_mul_ps(iq2,jq0);
 386
 387             /* EWALD ELECTROSTATICS */
 388
 389             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 390             ewrt             = _mm_mul_ps(r20,ewtabscale);
 391             ewitab           = _mm_cvttps_epi32(ewrt);
 392             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 393             ewitab           = _mm_slli_epi32(ewitab,2);
 394             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 395             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 396             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 397             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 398             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 399             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 400             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 401             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 402             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 403
 404             d                = _mm_sub_ps(r20,rswitch);
 405             d                = _mm_max_ps(d,_mm_setzero_ps());
 406             d2               = _mm_mul_ps(d,d);
 407             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 408
 409             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 410
 411             /* Evaluate switch function */
 412             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 413             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
 414             velec            = _mm_mul_ps(velec,sw);
 415             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velec            = _mm_and_ps(velec,cutoff_mask);
 419             velecsum         = _mm_add_ps(velecsum,velec);
 420
 421             fscal            = felec;
 422
 423             fscal            = _mm_and_ps(fscal,cutoff_mask);
 424
 425             /* Calculate temporary vectorial force */
 426             tx               = _mm_mul_ps(fscal,dx20);
 427             ty               = _mm_mul_ps(fscal,dy20);
 428             tz               = _mm_mul_ps(fscal,dz20);
 429
 430             /* Update vectorial force */
 431             fix2             = _mm_add_ps(fix2,tx);
 432             fiy2             = _mm_add_ps(fiy2,ty);
 433             fiz2             = _mm_add_ps(fiz2,tz);
 434
 435             fjx0             = _mm_add_ps(fjx0,tx);
 436             fjy0             = _mm_add_ps(fjy0,ty);
 437             fjz0             = _mm_add_ps(fjz0,tz);
 438
 439             }
 440
 441             fjptrA             = f+j_coord_offsetA;
 442             fjptrB             = f+j_coord_offsetB;
 443             fjptrC             = f+j_coord_offsetC;
 444             fjptrD             = f+j_coord_offsetD;
 445
 446             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 447
 448             /* Inner loop uses 195 flops */
 449         }
 450
 451         if(jidx<j_index_end)
 452         {
 453
 454             /* Get j neighbor index, and coordinate index */
 455             jnrlistA         = jjnr[jidx];
 456             jnrlistB         = jjnr[jidx+1];
 457             jnrlistC         = jjnr[jidx+2];
 458             jnrlistD         = jjnr[jidx+3];
 459             /* Sign of each element will be negative for non-real atoms.
 460              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 461              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 462              */
 463             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 464             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 465             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 466             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 467             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 468             j_coord_offsetA  = DIM*jnrA;
 469             j_coord_offsetB  = DIM*jnrB;
 470             j_coord_offsetC  = DIM*jnrC;
 471             j_coord_offsetD  = DIM*jnrD;
 472
 473             /* load j atom coordinates */
 474             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 475                                               x+j_coord_offsetC,x+j_coord_offsetD,
 476                                               &jx0,&jy0,&jz0);
 477
 478             /* Calculate displacement vector */
 479             dx00             = _mm_sub_ps(ix0,jx0);
 480             dy00             = _mm_sub_ps(iy0,jy0);
 481             dz00             = _mm_sub_ps(iz0,jz0);
 482             dx10             = _mm_sub_ps(ix1,jx0);
 483             dy10             = _mm_sub_ps(iy1,jy0);
 484             dz10             = _mm_sub_ps(iz1,jz0);
 485             dx20             = _mm_sub_ps(ix2,jx0);
 486             dy20             = _mm_sub_ps(iy2,jy0);
 487             dz20             = _mm_sub_ps(iz2,jz0);
 488
 489             /* Calculate squared distance and things based on it */
 490             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 491             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 492             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 493
 494             rinv00           = sse41_invsqrt_f(rsq00);
 495             rinv10           = sse41_invsqrt_f(rsq10);
 496             rinv20           = sse41_invsqrt_f(rsq20);
 497
 498             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 499             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 500             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 501
 502             /* Load parameters for j particles */
 503             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 504                                                               charge+jnrC+0,charge+jnrD+0);
 505
 506             fjx0             = _mm_setzero_ps();
 507             fjy0             = _mm_setzero_ps();
 508             fjz0             = _mm_setzero_ps();
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             if (gmx_mm_any_lt(rsq00,rcutoff2))
 515             {
 516
 517             r00              = _mm_mul_ps(rsq00,rinv00);
 518             r00              = _mm_andnot_ps(dummy_mask,r00);
 519
 520             /* Compute parameters for interactions between i and j atoms */
 521             qq00             = _mm_mul_ps(iq0,jq0);
 522
 523             /* EWALD ELECTROSTATICS */
 524
 525             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 526             ewrt             = _mm_mul_ps(r00,ewtabscale);
 527             ewitab           = _mm_cvttps_epi32(ewrt);
 528             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 529             ewitab           = _mm_slli_epi32(ewitab,2);
 530             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 531             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 532             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 533             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 534             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 535             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 536             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 537             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 538             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 539
 540             d                = _mm_sub_ps(r00,rswitch);
 541             d                = _mm_max_ps(d,_mm_setzero_ps());
 542             d2               = _mm_mul_ps(d,d);
 543             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 544
 545             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 546
 547             /* Evaluate switch function */
 548             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 549             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
 550             velec            = _mm_mul_ps(velec,sw);
 551             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 552
 553             /* Update potential sum for this i atom from the interaction with this j atom. */
 554             velec            = _mm_and_ps(velec,cutoff_mask);
 555             velec            = _mm_andnot_ps(dummy_mask,velec);
 556             velecsum         = _mm_add_ps(velecsum,velec);
 557
 558             fscal            = felec;
 559
 560             fscal            = _mm_and_ps(fscal,cutoff_mask);
 561
 562             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = _mm_mul_ps(fscal,dx00);
 566             ty               = _mm_mul_ps(fscal,dy00);
 567             tz               = _mm_mul_ps(fscal,dz00);
 568
 569             /* Update vectorial force */
 570             fix0             = _mm_add_ps(fix0,tx);
 571             fiy0             = _mm_add_ps(fiy0,ty);
 572             fiz0             = _mm_add_ps(fiz0,tz);
 573
 574             fjx0             = _mm_add_ps(fjx0,tx);
 575             fjy0             = _mm_add_ps(fjy0,ty);
 576             fjz0             = _mm_add_ps(fjz0,tz);
 577
 578             }
 579
 580             /**************************
 581              * CALCULATE INTERACTIONS *
 582              **************************/
 583
 584             if (gmx_mm_any_lt(rsq10,rcutoff2))
 585             {
 586
 587             r10              = _mm_mul_ps(rsq10,rinv10);
 588             r10              = _mm_andnot_ps(dummy_mask,r10);
 589
 590             /* Compute parameters for interactions between i and j atoms */
 591             qq10             = _mm_mul_ps(iq1,jq0);
 592
 593             /* EWALD ELECTROSTATICS */
 594
 595             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 596             ewrt             = _mm_mul_ps(r10,ewtabscale);
 597             ewitab           = _mm_cvttps_epi32(ewrt);
 598             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 599             ewitab           = _mm_slli_epi32(ewitab,2);
 600             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 601             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 602             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 603             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 604             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 605             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 606             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 607             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 608             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 609
 610             d                = _mm_sub_ps(r10,rswitch);
 611             d                = _mm_max_ps(d,_mm_setzero_ps());
 612             d2               = _mm_mul_ps(d,d);
 613             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 614
 615             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 616
 617             /* Evaluate switch function */
 618             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 619             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
 620             velec            = _mm_mul_ps(velec,sw);
 621             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 622
 623             /* Update potential sum for this i atom from the interaction with this j atom. */
 624             velec            = _mm_and_ps(velec,cutoff_mask);
 625             velec            = _mm_andnot_ps(dummy_mask,velec);
 626             velecsum         = _mm_add_ps(velecsum,velec);
 627
 628             fscal            = felec;
 629
 630             fscal            = _mm_and_ps(fscal,cutoff_mask);
 631
 632             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 633
 634             /* Calculate temporary vectorial force */
 635             tx               = _mm_mul_ps(fscal,dx10);
 636             ty               = _mm_mul_ps(fscal,dy10);
 637             tz               = _mm_mul_ps(fscal,dz10);
 638
 639             /* Update vectorial force */
 640             fix1             = _mm_add_ps(fix1,tx);
 641             fiy1             = _mm_add_ps(fiy1,ty);
 642             fiz1             = _mm_add_ps(fiz1,tz);
 643
 644             fjx0             = _mm_add_ps(fjx0,tx);
 645             fjy0             = _mm_add_ps(fjy0,ty);
 646             fjz0             = _mm_add_ps(fjz0,tz);
 647
 648             }
 649
 650             /**************************
 651              * CALCULATE INTERACTIONS *
 652              **************************/
 653
 654             if (gmx_mm_any_lt(rsq20,rcutoff2))
 655             {
 656
 657             r20              = _mm_mul_ps(rsq20,rinv20);
 658             r20              = _mm_andnot_ps(dummy_mask,r20);
 659
 660             /* Compute parameters for interactions between i and j atoms */
 661             qq20             = _mm_mul_ps(iq2,jq0);
 662
 663             /* EWALD ELECTROSTATICS */
 664
 665             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 666             ewrt             = _mm_mul_ps(r20,ewtabscale);
 667             ewitab           = _mm_cvttps_epi32(ewrt);
 668             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 669             ewitab           = _mm_slli_epi32(ewitab,2);
 670             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 671             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 672             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 673             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 674             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 675             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 676             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 677             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 678             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 679
 680             d                = _mm_sub_ps(r20,rswitch);
 681             d                = _mm_max_ps(d,_mm_setzero_ps());
 682             d2               = _mm_mul_ps(d,d);
 683             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 684
 685             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 686
 687             /* Evaluate switch function */
 688             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 689             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
 690             velec            = _mm_mul_ps(velec,sw);
 691             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 692
 693             /* Update potential sum for this i atom from the interaction with this j atom. */
 694             velec            = _mm_and_ps(velec,cutoff_mask);
 695             velec            = _mm_andnot_ps(dummy_mask,velec);
 696             velecsum         = _mm_add_ps(velecsum,velec);
 697
 698             fscal            = felec;
 699
 700             fscal            = _mm_and_ps(fscal,cutoff_mask);
 701
 702             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 703
 704             /* Calculate temporary vectorial force */
 705             tx               = _mm_mul_ps(fscal,dx20);
 706             ty               = _mm_mul_ps(fscal,dy20);
 707             tz               = _mm_mul_ps(fscal,dz20);
 708
 709             /* Update vectorial force */
 710             fix2             = _mm_add_ps(fix2,tx);
 711             fiy2             = _mm_add_ps(fiy2,ty);
 712             fiz2             = _mm_add_ps(fiz2,tz);
 713
 714             fjx0             = _mm_add_ps(fjx0,tx);
 715             fjy0             = _mm_add_ps(fjy0,ty);
 716             fjz0             = _mm_add_ps(fjz0,tz);
 717
 718             }
 719
 720             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 721             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 722             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 723             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 724
 725             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 726
 727             /* Inner loop uses 198 flops */
 728         }
 729
 730         /* End of innermost loop */
 731
 732         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 733                                               f+i_coord_offset,fshift+i_shift_offset);
 734
 735         ggid                        = gid[iidx];
 736         /* Update potential energies */
 737         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 738
 739         /* Increment number of inner iterations */
 740         inneriter                  += j_index_end - j_index_start;
 741
 742         /* Outer loop uses 19 flops */
 743     }
 744
 745     /* Increment number of outer iterations */
 746     outeriter        += nri;
 747
 748     /* Update outer/inner flops */
 749
 750     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*198);
 751 }
 752 /*
 753  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_sse4_1_single
 754  * Electrostatics interaction: Ewald
 755  * VdW interaction:            None
 756  * Geometry:                   Water3-Particle
 757  * Calculate force/pot:        Force
 758  */
 759 void
 760 nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_sse4_1_single
 761                     (t_nblist                    * gmx_restrict       nlist,
 762                      rvec                        * gmx_restrict          xx,
 763                      rvec                        * gmx_restrict          ff,
 764                      struct t_forcerec           * gmx_restrict          fr,
 765                      t_mdatoms                   * gmx_restrict     mdatoms,
 766                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 767                      t_nrnb                      * gmx_restrict        nrnb)
 768 {
 769     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 770      * just 0 for non-waters.
 771      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 772      * jnr indices corresponding to data put in the four positions in the SIMD register.
 773      */
 774     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 775     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 776     int              jnrA,jnrB,jnrC,jnrD;
 777     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 778     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 779     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 780     real             rcutoff_scalar;
 781     real             *shiftvec,*fshift,*x,*f;
 782     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 783     real             scratch[4*DIM];
 784     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 785     int              vdwioffset0;
 786     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 787     int              vdwioffset1;
 788     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 789     int              vdwioffset2;
 790     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 791     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 792     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 793     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 794     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 795     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 796     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 797     real             *charge;
 798     __m128i          ewitab;
 799     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 800     real             *ewtab;
 801     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 802     real             rswitch_scalar,d_scalar;
 803     __m128           dummy_mask,cutoff_mask;
 804     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 805     __m128           one     = _mm_set1_ps(1.0);
 806     __m128           two     = _mm_set1_ps(2.0);
 807     x                = xx[0];
 808     f                = ff[0];
 809
 810     nri              = nlist->nri;
 811     iinr             = nlist->iinr;
 812     jindex           = nlist->jindex;
 813     jjnr             = nlist->jjnr;
 814     shiftidx         = nlist->shift;
 815     gid              = nlist->gid;
 816     shiftvec         = fr->shift_vec[0];
 817     fshift           = fr->fshift[0];
 818     facel            = _mm_set1_ps(fr->ic->epsfac);
 819     charge           = mdatoms->chargeA;
 820
 821     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 822     ewtab            = fr->ic->tabq_coul_FDV0;
 823     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 824     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 825
 826     /* Setup water-specific parameters */
 827     inr              = nlist->iinr[0];
 828     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 829     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 830     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 831
 832     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 833     rcutoff_scalar   = fr->ic->rcoulomb;
 834     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 835     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 836
 837     rswitch_scalar   = fr->ic->rcoulomb_switch;
 838     rswitch          = _mm_set1_ps(rswitch_scalar);
 839     /* Setup switch parameters */
 840     d_scalar         = rcutoff_scalar-rswitch_scalar;
 841     d                = _mm_set1_ps(d_scalar);
 842     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 843     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 844     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 845     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 846     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 847     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 848
 849     /* Avoid stupid compiler warnings */
 850     jnrA = jnrB = jnrC = jnrD = 0;
 851     j_coord_offsetA = 0;
 852     j_coord_offsetB = 0;
 853     j_coord_offsetC = 0;
 854     j_coord_offsetD = 0;
 855
 856     outeriter        = 0;
 857     inneriter        = 0;
 858
 859     for(iidx=0;iidx<4*DIM;iidx++)
 860     {
 861         scratch[iidx] = 0.0;
 862     }
 863
 864     /* Start outer loop over neighborlists */
 865     for(iidx=0; iidx<nri; iidx++)
 866     {
 867         /* Load shift vector for this list */
 868         i_shift_offset   = DIM*shiftidx[iidx];
 869
 870         /* Load limits for loop over neighbors */
 871         j_index_start    = jindex[iidx];
 872         j_index_end      = jindex[iidx+1];
 873
 874         /* Get outer coordinate index */
 875         inr              = iinr[iidx];
 876         i_coord_offset   = DIM*inr;
 877
 878         /* Load i particle coords and add shift vector */
 879         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 880                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 881
 882         fix0             = _mm_setzero_ps();
 883         fiy0             = _mm_setzero_ps();
 884         fiz0             = _mm_setzero_ps();
 885         fix1             = _mm_setzero_ps();
 886         fiy1             = _mm_setzero_ps();
 887         fiz1             = _mm_setzero_ps();
 888         fix2             = _mm_setzero_ps();
 889         fiy2             = _mm_setzero_ps();
 890         fiz2             = _mm_setzero_ps();
 891
 892         /* Start inner kernel loop */
 893         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 894         {
 895
 896             /* Get j neighbor index, and coordinate index */
 897             jnrA             = jjnr[jidx];
 898             jnrB             = jjnr[jidx+1];
 899             jnrC             = jjnr[jidx+2];
 900             jnrD             = jjnr[jidx+3];
 901             j_coord_offsetA  = DIM*jnrA;
 902             j_coord_offsetB  = DIM*jnrB;
 903             j_coord_offsetC  = DIM*jnrC;
 904             j_coord_offsetD  = DIM*jnrD;
 905
 906             /* load j atom coordinates */
 907             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 908                                               x+j_coord_offsetC,x+j_coord_offsetD,
 909                                               &jx0,&jy0,&jz0);
 910
 911             /* Calculate displacement vector */
 912             dx00             = _mm_sub_ps(ix0,jx0);
 913             dy00             = _mm_sub_ps(iy0,jy0);
 914             dz00             = _mm_sub_ps(iz0,jz0);
 915             dx10             = _mm_sub_ps(ix1,jx0);
 916             dy10             = _mm_sub_ps(iy1,jy0);
 917             dz10             = _mm_sub_ps(iz1,jz0);
 918             dx20             = _mm_sub_ps(ix2,jx0);
 919             dy20             = _mm_sub_ps(iy2,jy0);
 920             dz20             = _mm_sub_ps(iz2,jz0);
 921
 922             /* Calculate squared distance and things based on it */
 923             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 924             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 925             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 926
 927             rinv00           = sse41_invsqrt_f(rsq00);
 928             rinv10           = sse41_invsqrt_f(rsq10);
 929             rinv20           = sse41_invsqrt_f(rsq20);
 930
 931             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 932             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 933             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 934
 935             /* Load parameters for j particles */
 936             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 937                                                               charge+jnrC+0,charge+jnrD+0);
 938
 939             fjx0             = _mm_setzero_ps();
 940             fjy0             = _mm_setzero_ps();
 941             fjz0             = _mm_setzero_ps();
 942
 943             /**************************
 944              * CALCULATE INTERACTIONS *
 945              **************************/
 946
 947             if (gmx_mm_any_lt(rsq00,rcutoff2))
 948             {
 949
 950             r00              = _mm_mul_ps(rsq00,rinv00);
 951
 952             /* Compute parameters for interactions between i and j atoms */
 953             qq00             = _mm_mul_ps(iq0,jq0);
 954
 955             /* EWALD ELECTROSTATICS */
 956
 957             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 958             ewrt             = _mm_mul_ps(r00,ewtabscale);
 959             ewitab           = _mm_cvttps_epi32(ewrt);
 960             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 961             ewitab           = _mm_slli_epi32(ewitab,2);
 962             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 963             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 964             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 965             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 966             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 967             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 968             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 969             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 970             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 971
 972             d                = _mm_sub_ps(r00,rswitch);
 973             d                = _mm_max_ps(d,_mm_setzero_ps());
 974             d2               = _mm_mul_ps(d,d);
 975             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 976
 977             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 978
 979             /* Evaluate switch function */
 980             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 981             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
 982             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 983
 984             fscal            = felec;
 985
 986             fscal            = _mm_and_ps(fscal,cutoff_mask);
 987
 988             /* Calculate temporary vectorial force */
 989             tx               = _mm_mul_ps(fscal,dx00);
 990             ty               = _mm_mul_ps(fscal,dy00);
 991             tz               = _mm_mul_ps(fscal,dz00);
 992
 993             /* Update vectorial force */
 994             fix0             = _mm_add_ps(fix0,tx);
 995             fiy0             = _mm_add_ps(fiy0,ty);
 996             fiz0             = _mm_add_ps(fiz0,tz);
 997
 998             fjx0             = _mm_add_ps(fjx0,tx);
 999             fjy0             = _mm_add_ps(fjy0,ty);
1000             fjz0             = _mm_add_ps(fjz0,tz);
1001
1002             }
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             if (gmx_mm_any_lt(rsq10,rcutoff2))
1009             {
1010
1011             r10              = _mm_mul_ps(rsq10,rinv10);
1012
1013             /* Compute parameters for interactions between i and j atoms */
1014             qq10             = _mm_mul_ps(iq1,jq0);
1015
1016             /* EWALD ELECTROSTATICS */
1017
1018             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1019             ewrt             = _mm_mul_ps(r10,ewtabscale);
1020             ewitab           = _mm_cvttps_epi32(ewrt);
1021             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1022             ewitab           = _mm_slli_epi32(ewitab,2);
1023             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1024             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1025             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1026             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1027             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1028             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1029             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1030             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1031             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1032
1033             d                = _mm_sub_ps(r10,rswitch);
1034             d                = _mm_max_ps(d,_mm_setzero_ps());
1035             d2               = _mm_mul_ps(d,d);
1036             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1037
1038             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1039
1040             /* Evaluate switch function */
1041             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1042             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1043             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1044
1045             fscal            = felec;
1046
1047             fscal            = _mm_and_ps(fscal,cutoff_mask);
1048
1049             /* Calculate temporary vectorial force */
1050             tx               = _mm_mul_ps(fscal,dx10);
1051             ty               = _mm_mul_ps(fscal,dy10);
1052             tz               = _mm_mul_ps(fscal,dz10);
1053
1054             /* Update vectorial force */
1055             fix1             = _mm_add_ps(fix1,tx);
1056             fiy1             = _mm_add_ps(fiy1,ty);
1057             fiz1             = _mm_add_ps(fiz1,tz);
1058
1059             fjx0             = _mm_add_ps(fjx0,tx);
1060             fjy0             = _mm_add_ps(fjy0,ty);
1061             fjz0             = _mm_add_ps(fjz0,tz);
1062
1063             }
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             if (gmx_mm_any_lt(rsq20,rcutoff2))
1070             {
1071
1072             r20              = _mm_mul_ps(rsq20,rinv20);
1073
1074             /* Compute parameters for interactions between i and j atoms */
1075             qq20             = _mm_mul_ps(iq2,jq0);
1076
1077             /* EWALD ELECTROSTATICS */
1078
1079             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1080             ewrt             = _mm_mul_ps(r20,ewtabscale);
1081             ewitab           = _mm_cvttps_epi32(ewrt);
1082             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1083             ewitab           = _mm_slli_epi32(ewitab,2);
1084             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1085             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1086             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1087             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1088             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1089             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1090             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1091             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1092             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1093
1094             d                = _mm_sub_ps(r20,rswitch);
1095             d                = _mm_max_ps(d,_mm_setzero_ps());
1096             d2               = _mm_mul_ps(d,d);
1097             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1098
1099             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1100
1101             /* Evaluate switch function */
1102             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1103             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1104             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1105
1106             fscal            = felec;
1107
1108             fscal            = _mm_and_ps(fscal,cutoff_mask);
1109
1110             /* Calculate temporary vectorial force */
1111             tx               = _mm_mul_ps(fscal,dx20);
1112             ty               = _mm_mul_ps(fscal,dy20);
1113             tz               = _mm_mul_ps(fscal,dz20);
1114
1115             /* Update vectorial force */
1116             fix2             = _mm_add_ps(fix2,tx);
1117             fiy2             = _mm_add_ps(fiy2,ty);
1118             fiz2             = _mm_add_ps(fiz2,tz);
1119
1120             fjx0             = _mm_add_ps(fjx0,tx);
1121             fjy0             = _mm_add_ps(fjy0,ty);
1122             fjz0             = _mm_add_ps(fjz0,tz);
1123
1124             }
1125
1126             fjptrA             = f+j_coord_offsetA;
1127             fjptrB             = f+j_coord_offsetB;
1128             fjptrC             = f+j_coord_offsetC;
1129             fjptrD             = f+j_coord_offsetD;
1130
1131             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1132
1133             /* Inner loop uses 186 flops */
1134         }
1135
1136         if(jidx<j_index_end)
1137         {
1138
1139             /* Get j neighbor index, and coordinate index */
1140             jnrlistA         = jjnr[jidx];
1141             jnrlistB         = jjnr[jidx+1];
1142             jnrlistC         = jjnr[jidx+2];
1143             jnrlistD         = jjnr[jidx+3];
1144             /* Sign of each element will be negative for non-real atoms.
1145              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1146              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1147              */
1148             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1149             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1150             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1151             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1152             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1153             j_coord_offsetA  = DIM*jnrA;
1154             j_coord_offsetB  = DIM*jnrB;
1155             j_coord_offsetC  = DIM*jnrC;
1156             j_coord_offsetD  = DIM*jnrD;
1157
1158             /* load j atom coordinates */
1159             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1160                                               x+j_coord_offsetC,x+j_coord_offsetD,
1161                                               &jx0,&jy0,&jz0);
1162
1163             /* Calculate displacement vector */
1164             dx00             = _mm_sub_ps(ix0,jx0);
1165             dy00             = _mm_sub_ps(iy0,jy0);
1166             dz00             = _mm_sub_ps(iz0,jz0);
1167             dx10             = _mm_sub_ps(ix1,jx0);
1168             dy10             = _mm_sub_ps(iy1,jy0);
1169             dz10             = _mm_sub_ps(iz1,jz0);
1170             dx20             = _mm_sub_ps(ix2,jx0);
1171             dy20             = _mm_sub_ps(iy2,jy0);
1172             dz20             = _mm_sub_ps(iz2,jz0);
1173
1174             /* Calculate squared distance and things based on it */
1175             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1176             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1177             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1178
1179             rinv00           = sse41_invsqrt_f(rsq00);
1180             rinv10           = sse41_invsqrt_f(rsq10);
1181             rinv20           = sse41_invsqrt_f(rsq20);
1182
1183             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1184             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1185             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1186
1187             /* Load parameters for j particles */
1188             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1189                                                               charge+jnrC+0,charge+jnrD+0);
1190
1191             fjx0             = _mm_setzero_ps();
1192             fjy0             = _mm_setzero_ps();
1193             fjz0             = _mm_setzero_ps();
1194
1195             /**************************
1196              * CALCULATE INTERACTIONS *
1197              **************************/
1198
1199             if (gmx_mm_any_lt(rsq00,rcutoff2))
1200             {
1201
1202             r00              = _mm_mul_ps(rsq00,rinv00);
1203             r00              = _mm_andnot_ps(dummy_mask,r00);
1204
1205             /* Compute parameters for interactions between i and j atoms */
1206             qq00             = _mm_mul_ps(iq0,jq0);
1207
1208             /* EWALD ELECTROSTATICS */
1209
1210             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1211             ewrt             = _mm_mul_ps(r00,ewtabscale);
1212             ewitab           = _mm_cvttps_epi32(ewrt);
1213             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1214             ewitab           = _mm_slli_epi32(ewitab,2);
1215             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1216             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1217             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1218             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1219             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1220             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1221             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1222             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
1223             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1224
1225             d                = _mm_sub_ps(r00,rswitch);
1226             d                = _mm_max_ps(d,_mm_setzero_ps());
1227             d2               = _mm_mul_ps(d,d);
1228             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1229
1230             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1231
1232             /* Evaluate switch function */
1233             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1234             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(velec,dsw)) );
1235             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1236
1237             fscal            = felec;
1238
1239             fscal            = _mm_and_ps(fscal,cutoff_mask);
1240
1241             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1242
1243             /* Calculate temporary vectorial force */
1244             tx               = _mm_mul_ps(fscal,dx00);
1245             ty               = _mm_mul_ps(fscal,dy00);
1246             tz               = _mm_mul_ps(fscal,dz00);
1247
1248             /* Update vectorial force */
1249             fix0             = _mm_add_ps(fix0,tx);
1250             fiy0             = _mm_add_ps(fiy0,ty);
1251             fiz0             = _mm_add_ps(fiz0,tz);
1252
1253             fjx0             = _mm_add_ps(fjx0,tx);
1254             fjy0             = _mm_add_ps(fjy0,ty);
1255             fjz0             = _mm_add_ps(fjz0,tz);
1256
1257             }
1258
1259             /**************************
1260              * CALCULATE INTERACTIONS *
1261              **************************/
1262
1263             if (gmx_mm_any_lt(rsq10,rcutoff2))
1264             {
1265
1266             r10              = _mm_mul_ps(rsq10,rinv10);
1267             r10              = _mm_andnot_ps(dummy_mask,r10);
1268
1269             /* Compute parameters for interactions between i and j atoms */
1270             qq10             = _mm_mul_ps(iq1,jq0);
1271
1272             /* EWALD ELECTROSTATICS */
1273
1274             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1275             ewrt             = _mm_mul_ps(r10,ewtabscale);
1276             ewitab           = _mm_cvttps_epi32(ewrt);
1277             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1278             ewitab           = _mm_slli_epi32(ewitab,2);
1279             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1280             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1281             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1282             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1283             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1284             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1285             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1286             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
1287             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1288
1289             d                = _mm_sub_ps(r10,rswitch);
1290             d                = _mm_max_ps(d,_mm_setzero_ps());
1291             d2               = _mm_mul_ps(d,d);
1292             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1293
1294             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1295
1296             /* Evaluate switch function */
1297             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1298             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv10,_mm_mul_ps(velec,dsw)) );
1299             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1300
1301             fscal            = felec;
1302
1303             fscal            = _mm_and_ps(fscal,cutoff_mask);
1304
1305             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1306
1307             /* Calculate temporary vectorial force */
1308             tx               = _mm_mul_ps(fscal,dx10);
1309             ty               = _mm_mul_ps(fscal,dy10);
1310             tz               = _mm_mul_ps(fscal,dz10);
1311
1312             /* Update vectorial force */
1313             fix1             = _mm_add_ps(fix1,tx);
1314             fiy1             = _mm_add_ps(fiy1,ty);
1315             fiz1             = _mm_add_ps(fiz1,tz);
1316
1317             fjx0             = _mm_add_ps(fjx0,tx);
1318             fjy0             = _mm_add_ps(fjy0,ty);
1319             fjz0             = _mm_add_ps(fjz0,tz);
1320
1321             }
1322
1323             /**************************
1324              * CALCULATE INTERACTIONS *
1325              **************************/
1326
1327             if (gmx_mm_any_lt(rsq20,rcutoff2))
1328             {
1329
1330             r20              = _mm_mul_ps(rsq20,rinv20);
1331             r20              = _mm_andnot_ps(dummy_mask,r20);
1332
1333             /* Compute parameters for interactions between i and j atoms */
1334             qq20             = _mm_mul_ps(iq2,jq0);
1335
1336             /* EWALD ELECTROSTATICS */
1337
1338             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1339             ewrt             = _mm_mul_ps(r20,ewtabscale);
1340             ewitab           = _mm_cvttps_epi32(ewrt);
1341             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1342             ewitab           = _mm_slli_epi32(ewitab,2);
1343             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1344             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1345             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1346             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1347             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1348             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1349             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1350             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1351             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1352
1353             d                = _mm_sub_ps(r20,rswitch);
1354             d                = _mm_max_ps(d,_mm_setzero_ps());
1355             d2               = _mm_mul_ps(d,d);
1356             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1357
1358             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1359
1360             /* Evaluate switch function */
1361             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1362             felec            = _mm_sub_ps( _mm_mul_ps(felec,sw) , _mm_mul_ps(rinv20,_mm_mul_ps(velec,dsw)) );
1363             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1364
1365             fscal            = felec;
1366
1367             fscal            = _mm_and_ps(fscal,cutoff_mask);
1368
1369             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1370
1371             /* Calculate temporary vectorial force */
1372             tx               = _mm_mul_ps(fscal,dx20);
1373             ty               = _mm_mul_ps(fscal,dy20);
1374             tz               = _mm_mul_ps(fscal,dz20);
1375
1376             /* Update vectorial force */
1377             fix2             = _mm_add_ps(fix2,tx);
1378             fiy2             = _mm_add_ps(fiy2,ty);
1379             fiz2             = _mm_add_ps(fiz2,tz);
1380
1381             fjx0             = _mm_add_ps(fjx0,tx);
1382             fjy0             = _mm_add_ps(fjy0,ty);
1383             fjz0             = _mm_add_ps(fjz0,tz);
1384
1385             }
1386
1387             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1388             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1389             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1390             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1391
1392             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1393
1394             /* Inner loop uses 189 flops */
1395         }
1396
1397         /* End of innermost loop */
1398
1399         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1400                                               f+i_coord_offset,fshift+i_shift_offset);
1401
1402         /* Increment number of inner iterations */
1403         inneriter                  += j_index_end - j_index_start;
1404
1405         /* Outer loop uses 18 flops */
1406     }
1407
1408     /* Increment number of outer iterations */
1409     outeriter        += nri;
1410
1411     /* Update outer/inner flops */
1412
1413     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*189);
1414 }