src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwNone_GeomW4P1_sse4_1_single.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS 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_ElecEw_VdwNone_GeomW4P1_VF_sse4_1_single
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Water4-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwNone_GeomW4P1_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              vdwioffset1;
  83     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  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           dummy_mask,cutoff_mask;
  99     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 100     __m128           one     = _mm_set1_ps(1.0);
 101     __m128           two     = _mm_set1_ps(2.0);
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     facel            = _mm_set1_ps(fr->ic->epsfac);
 114     charge           = mdatoms->chargeA;
 115
 116     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 117     ewtab            = fr->ic->tabq_coul_FDV0;
 118     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 119     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 120
 121     /* Setup water-specific parameters */
 122     inr              = nlist->iinr[0];
 123     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 124     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 125     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 126
 127     /* Avoid stupid compiler warnings */
 128     jnrA = jnrB = jnrC = jnrD = 0;
 129     j_coord_offsetA = 0;
 130     j_coord_offsetB = 0;
 131     j_coord_offsetC = 0;
 132     j_coord_offsetD = 0;
 133
 134     outeriter        = 0;
 135     inneriter        = 0;
 136
 137     for(iidx=0;iidx<4*DIM;iidx++)
 138     {
 139         scratch[iidx] = 0.0;
 140     }
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 158                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 159
 160         fix1             = _mm_setzero_ps();
 161         fiy1             = _mm_setzero_ps();
 162         fiz1             = _mm_setzero_ps();
 163         fix2             = _mm_setzero_ps();
 164         fiy2             = _mm_setzero_ps();
 165         fiz2             = _mm_setzero_ps();
 166         fix3             = _mm_setzero_ps();
 167         fiy3             = _mm_setzero_ps();
 168         fiz3             = _mm_setzero_ps();
 169
 170         /* Reset potential sums */
 171         velecsum         = _mm_setzero_ps();
 172
 173         /* Start inner kernel loop */
 174         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 175         {
 176
 177             /* Get j neighbor index, and coordinate index */
 178             jnrA             = jjnr[jidx];
 179             jnrB             = jjnr[jidx+1];
 180             jnrC             = jjnr[jidx+2];
 181             jnrD             = jjnr[jidx+3];
 182             j_coord_offsetA  = DIM*jnrA;
 183             j_coord_offsetB  = DIM*jnrB;
 184             j_coord_offsetC  = DIM*jnrC;
 185             j_coord_offsetD  = DIM*jnrD;
 186
 187             /* load j atom coordinates */
 188             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 189                                               x+j_coord_offsetC,x+j_coord_offsetD,
 190                                               &jx0,&jy0,&jz0);
 191
 192             /* Calculate displacement vector */
 193             dx10             = _mm_sub_ps(ix1,jx0);
 194             dy10             = _mm_sub_ps(iy1,jy0);
 195             dz10             = _mm_sub_ps(iz1,jz0);
 196             dx20             = _mm_sub_ps(ix2,jx0);
 197             dy20             = _mm_sub_ps(iy2,jy0);
 198             dz20             = _mm_sub_ps(iz2,jz0);
 199             dx30             = _mm_sub_ps(ix3,jx0);
 200             dy30             = _mm_sub_ps(iy3,jy0);
 201             dz30             = _mm_sub_ps(iz3,jz0);
 202
 203             /* Calculate squared distance and things based on it */
 204             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 205             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 206             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 207
 208             rinv10           = sse41_invsqrt_f(rsq10);
 209             rinv20           = sse41_invsqrt_f(rsq20);
 210             rinv30           = sse41_invsqrt_f(rsq30);
 211
 212             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 213             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 214             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 215
 216             /* Load parameters for j particles */
 217             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 218                                                               charge+jnrC+0,charge+jnrD+0);
 219
 220             fjx0             = _mm_setzero_ps();
 221             fjy0             = _mm_setzero_ps();
 222             fjz0             = _mm_setzero_ps();
 223
 224             /**************************
 225              * CALCULATE INTERACTIONS *
 226              **************************/
 227
 228             r10              = _mm_mul_ps(rsq10,rinv10);
 229
 230             /* Compute parameters for interactions between i and j atoms */
 231             qq10             = _mm_mul_ps(iq1,jq0);
 232
 233             /* EWALD ELECTROSTATICS */
 234
 235             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 236             ewrt             = _mm_mul_ps(r10,ewtabscale);
 237             ewitab           = _mm_cvttps_epi32(ewrt);
 238             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 239             ewitab           = _mm_slli_epi32(ewitab,2);
 240             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 241             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 242             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 243             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 244             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 245             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 246             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 247             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 248             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 249
 250             /* Update potential sum for this i atom from the interaction with this j atom. */
 251             velecsum         = _mm_add_ps(velecsum,velec);
 252
 253             fscal            = felec;
 254
 255             /* Calculate temporary vectorial force */
 256             tx               = _mm_mul_ps(fscal,dx10);
 257             ty               = _mm_mul_ps(fscal,dy10);
 258             tz               = _mm_mul_ps(fscal,dz10);
 259
 260             /* Update vectorial force */
 261             fix1             = _mm_add_ps(fix1,tx);
 262             fiy1             = _mm_add_ps(fiy1,ty);
 263             fiz1             = _mm_add_ps(fiz1,tz);
 264
 265             fjx0             = _mm_add_ps(fjx0,tx);
 266             fjy0             = _mm_add_ps(fjy0,ty);
 267             fjz0             = _mm_add_ps(fjz0,tz);
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             r20              = _mm_mul_ps(rsq20,rinv20);
 274
 275             /* Compute parameters for interactions between i and j atoms */
 276             qq20             = _mm_mul_ps(iq2,jq0);
 277
 278             /* EWALD ELECTROSTATICS */
 279
 280             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 281             ewrt             = _mm_mul_ps(r20,ewtabscale);
 282             ewitab           = _mm_cvttps_epi32(ewrt);
 283             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 284             ewitab           = _mm_slli_epi32(ewitab,2);
 285             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 286             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 287             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 288             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 289             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 290             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 291             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 292             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 293             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 294
 295             /* Update potential sum for this i atom from the interaction with this j atom. */
 296             velecsum         = _mm_add_ps(velecsum,velec);
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = _mm_mul_ps(fscal,dx20);
 302             ty               = _mm_mul_ps(fscal,dy20);
 303             tz               = _mm_mul_ps(fscal,dz20);
 304
 305             /* Update vectorial force */
 306             fix2             = _mm_add_ps(fix2,tx);
 307             fiy2             = _mm_add_ps(fiy2,ty);
 308             fiz2             = _mm_add_ps(fiz2,tz);
 309
 310             fjx0             = _mm_add_ps(fjx0,tx);
 311             fjy0             = _mm_add_ps(fjy0,ty);
 312             fjz0             = _mm_add_ps(fjz0,tz);
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             r30              = _mm_mul_ps(rsq30,rinv30);
 319
 320             /* Compute parameters for interactions between i and j atoms */
 321             qq30             = _mm_mul_ps(iq3,jq0);
 322
 323             /* EWALD ELECTROSTATICS */
 324
 325             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 326             ewrt             = _mm_mul_ps(r30,ewtabscale);
 327             ewitab           = _mm_cvttps_epi32(ewrt);
 328             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 329             ewitab           = _mm_slli_epi32(ewitab,2);
 330             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 331             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 332             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 333             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 334             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 335             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 336             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 337             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 338             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 339
 340             /* Update potential sum for this i atom from the interaction with this j atom. */
 341             velecsum         = _mm_add_ps(velecsum,velec);
 342
 343             fscal            = felec;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = _mm_mul_ps(fscal,dx30);
 347             ty               = _mm_mul_ps(fscal,dy30);
 348             tz               = _mm_mul_ps(fscal,dz30);
 349
 350             /* Update vectorial force */
 351             fix3             = _mm_add_ps(fix3,tx);
 352             fiy3             = _mm_add_ps(fiy3,ty);
 353             fiz3             = _mm_add_ps(fiz3,tz);
 354
 355             fjx0             = _mm_add_ps(fjx0,tx);
 356             fjy0             = _mm_add_ps(fjy0,ty);
 357             fjz0             = _mm_add_ps(fjz0,tz);
 358
 359             fjptrA             = f+j_coord_offsetA;
 360             fjptrB             = f+j_coord_offsetB;
 361             fjptrC             = f+j_coord_offsetC;
 362             fjptrD             = f+j_coord_offsetD;
 363
 364             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 365
 366             /* Inner loop uses 123 flops */
 367         }
 368
 369         if(jidx<j_index_end)
 370         {
 371
 372             /* Get j neighbor index, and coordinate index */
 373             jnrlistA         = jjnr[jidx];
 374             jnrlistB         = jjnr[jidx+1];
 375             jnrlistC         = jjnr[jidx+2];
 376             jnrlistD         = jjnr[jidx+3];
 377             /* Sign of each element will be negative for non-real atoms.
 378              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 379              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 380              */
 381             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 382             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 383             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 384             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 385             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 386             j_coord_offsetA  = DIM*jnrA;
 387             j_coord_offsetB  = DIM*jnrB;
 388             j_coord_offsetC  = DIM*jnrC;
 389             j_coord_offsetD  = DIM*jnrD;
 390
 391             /* load j atom coordinates */
 392             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 393                                               x+j_coord_offsetC,x+j_coord_offsetD,
 394                                               &jx0,&jy0,&jz0);
 395
 396             /* Calculate displacement vector */
 397             dx10             = _mm_sub_ps(ix1,jx0);
 398             dy10             = _mm_sub_ps(iy1,jy0);
 399             dz10             = _mm_sub_ps(iz1,jz0);
 400             dx20             = _mm_sub_ps(ix2,jx0);
 401             dy20             = _mm_sub_ps(iy2,jy0);
 402             dz20             = _mm_sub_ps(iz2,jz0);
 403             dx30             = _mm_sub_ps(ix3,jx0);
 404             dy30             = _mm_sub_ps(iy3,jy0);
 405             dz30             = _mm_sub_ps(iz3,jz0);
 406
 407             /* Calculate squared distance and things based on it */
 408             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 409             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 410             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 411
 412             rinv10           = sse41_invsqrt_f(rsq10);
 413             rinv20           = sse41_invsqrt_f(rsq20);
 414             rinv30           = sse41_invsqrt_f(rsq30);
 415
 416             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 417             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 418             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 419
 420             /* Load parameters for j particles */
 421             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 422                                                               charge+jnrC+0,charge+jnrD+0);
 423
 424             fjx0             = _mm_setzero_ps();
 425             fjy0             = _mm_setzero_ps();
 426             fjz0             = _mm_setzero_ps();
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             r10              = _mm_mul_ps(rsq10,rinv10);
 433             r10              = _mm_andnot_ps(dummy_mask,r10);
 434
 435             /* Compute parameters for interactions between i and j atoms */
 436             qq10             = _mm_mul_ps(iq1,jq0);
 437
 438             /* EWALD ELECTROSTATICS */
 439
 440             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 441             ewrt             = _mm_mul_ps(r10,ewtabscale);
 442             ewitab           = _mm_cvttps_epi32(ewrt);
 443             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 444             ewitab           = _mm_slli_epi32(ewitab,2);
 445             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 446             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 447             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 448             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 449             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 450             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 451             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 452             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 453             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velec            = _mm_andnot_ps(dummy_mask,velec);
 457             velecsum         = _mm_add_ps(velecsum,velec);
 458
 459             fscal            = felec;
 460
 461             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 462
 463             /* Calculate temporary vectorial force */
 464             tx               = _mm_mul_ps(fscal,dx10);
 465             ty               = _mm_mul_ps(fscal,dy10);
 466             tz               = _mm_mul_ps(fscal,dz10);
 467
 468             /* Update vectorial force */
 469             fix1             = _mm_add_ps(fix1,tx);
 470             fiy1             = _mm_add_ps(fiy1,ty);
 471             fiz1             = _mm_add_ps(fiz1,tz);
 472
 473             fjx0             = _mm_add_ps(fjx0,tx);
 474             fjy0             = _mm_add_ps(fjy0,ty);
 475             fjz0             = _mm_add_ps(fjz0,tz);
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             r20              = _mm_mul_ps(rsq20,rinv20);
 482             r20              = _mm_andnot_ps(dummy_mask,r20);
 483
 484             /* Compute parameters for interactions between i and j atoms */
 485             qq20             = _mm_mul_ps(iq2,jq0);
 486
 487             /* EWALD ELECTROSTATICS */
 488
 489             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 490             ewrt             = _mm_mul_ps(r20,ewtabscale);
 491             ewitab           = _mm_cvttps_epi32(ewrt);
 492             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 493             ewitab           = _mm_slli_epi32(ewitab,2);
 494             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 495             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 496             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 497             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 498             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 499             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 500             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 501             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 502             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velec            = _mm_andnot_ps(dummy_mask,velec);
 506             velecsum         = _mm_add_ps(velecsum,velec);
 507
 508             fscal            = felec;
 509
 510             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = _mm_mul_ps(fscal,dx20);
 514             ty               = _mm_mul_ps(fscal,dy20);
 515             tz               = _mm_mul_ps(fscal,dz20);
 516
 517             /* Update vectorial force */
 518             fix2             = _mm_add_ps(fix2,tx);
 519             fiy2             = _mm_add_ps(fiy2,ty);
 520             fiz2             = _mm_add_ps(fiz2,tz);
 521
 522             fjx0             = _mm_add_ps(fjx0,tx);
 523             fjy0             = _mm_add_ps(fjy0,ty);
 524             fjz0             = _mm_add_ps(fjz0,tz);
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             r30              = _mm_mul_ps(rsq30,rinv30);
 531             r30              = _mm_andnot_ps(dummy_mask,r30);
 532
 533             /* Compute parameters for interactions between i and j atoms */
 534             qq30             = _mm_mul_ps(iq3,jq0);
 535
 536             /* EWALD ELECTROSTATICS */
 537
 538             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 539             ewrt             = _mm_mul_ps(r30,ewtabscale);
 540             ewitab           = _mm_cvttps_epi32(ewrt);
 541             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 542             ewitab           = _mm_slli_epi32(ewitab,2);
 543             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 544             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 545             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 546             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 547             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 548             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 549             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 550             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 551             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 552
 553             /* Update potential sum for this i atom from the interaction with this j atom. */
 554             velec            = _mm_andnot_ps(dummy_mask,velec);
 555             velecsum         = _mm_add_ps(velecsum,velec);
 556
 557             fscal            = felec;
 558
 559             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 560
 561             /* Calculate temporary vectorial force */
 562             tx               = _mm_mul_ps(fscal,dx30);
 563             ty               = _mm_mul_ps(fscal,dy30);
 564             tz               = _mm_mul_ps(fscal,dz30);
 565
 566             /* Update vectorial force */
 567             fix3             = _mm_add_ps(fix3,tx);
 568             fiy3             = _mm_add_ps(fiy3,ty);
 569             fiz3             = _mm_add_ps(fiz3,tz);
 570
 571             fjx0             = _mm_add_ps(fjx0,tx);
 572             fjy0             = _mm_add_ps(fjy0,ty);
 573             fjz0             = _mm_add_ps(fjz0,tz);
 574
 575             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 576             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 577             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 578             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 579
 580             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 581
 582             /* Inner loop uses 126 flops */
 583         }
 584
 585         /* End of innermost loop */
 586
 587         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 588                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 589
 590         ggid                        = gid[iidx];
 591         /* Update potential energies */
 592         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 593
 594         /* Increment number of inner iterations */
 595         inneriter                  += j_index_end - j_index_start;
 596
 597         /* Outer loop uses 19 flops */
 598     }
 599
 600     /* Increment number of outer iterations */
 601     outeriter        += nri;
 602
 603     /* Update outer/inner flops */
 604
 605     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*19 + inneriter*126);
 606 }
 607 /*
 608  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4P1_F_sse4_1_single
 609  * Electrostatics interaction: Ewald
 610  * VdW interaction:            None
 611  * Geometry:                   Water4-Particle
 612  * Calculate force/pot:        Force
 613  */
 614 void
 615 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_sse4_1_single
 616                     (t_nblist                    * gmx_restrict       nlist,
 617                      rvec                        * gmx_restrict          xx,
 618                      rvec                        * gmx_restrict          ff,
 619                      struct t_forcerec           * gmx_restrict          fr,
 620                      t_mdatoms                   * gmx_restrict     mdatoms,
 621                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 622                      t_nrnb                      * gmx_restrict        nrnb)
 623 {
 624     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 625      * just 0 for non-waters.
 626      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 627      * jnr indices corresponding to data put in the four positions in the SIMD register.
 628      */
 629     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 630     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 631     int              jnrA,jnrB,jnrC,jnrD;
 632     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 633     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 634     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 635     real             rcutoff_scalar;
 636     real             *shiftvec,*fshift,*x,*f;
 637     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 638     real             scratch[4*DIM];
 639     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 640     int              vdwioffset1;
 641     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 642     int              vdwioffset2;
 643     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 644     int              vdwioffset3;
 645     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 646     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 647     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 648     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 649     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 650     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 651     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 652     real             *charge;
 653     __m128i          ewitab;
 654     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 655     real             *ewtab;
 656     __m128           dummy_mask,cutoff_mask;
 657     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 658     __m128           one     = _mm_set1_ps(1.0);
 659     __m128           two     = _mm_set1_ps(2.0);
 660     x                = xx[0];
 661     f                = ff[0];
 662
 663     nri              = nlist->nri;
 664     iinr             = nlist->iinr;
 665     jindex           = nlist->jindex;
 666     jjnr             = nlist->jjnr;
 667     shiftidx         = nlist->shift;
 668     gid              = nlist->gid;
 669     shiftvec         = fr->shift_vec[0];
 670     fshift           = fr->fshift[0];
 671     facel            = _mm_set1_ps(fr->ic->epsfac);
 672     charge           = mdatoms->chargeA;
 673
 674     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 675     ewtab            = fr->ic->tabq_coul_F;
 676     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 677     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 678
 679     /* Setup water-specific parameters */
 680     inr              = nlist->iinr[0];
 681     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 682     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 683     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 684
 685     /* Avoid stupid compiler warnings */
 686     jnrA = jnrB = jnrC = jnrD = 0;
 687     j_coord_offsetA = 0;
 688     j_coord_offsetB = 0;
 689     j_coord_offsetC = 0;
 690     j_coord_offsetD = 0;
 691
 692     outeriter        = 0;
 693     inneriter        = 0;
 694
 695     for(iidx=0;iidx<4*DIM;iidx++)
 696     {
 697         scratch[iidx] = 0.0;
 698     }
 699
 700     /* Start outer loop over neighborlists */
 701     for(iidx=0; iidx<nri; iidx++)
 702     {
 703         /* Load shift vector for this list */
 704         i_shift_offset   = DIM*shiftidx[iidx];
 705
 706         /* Load limits for loop over neighbors */
 707         j_index_start    = jindex[iidx];
 708         j_index_end      = jindex[iidx+1];
 709
 710         /* Get outer coordinate index */
 711         inr              = iinr[iidx];
 712         i_coord_offset   = DIM*inr;
 713
 714         /* Load i particle coords and add shift vector */
 715         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 716                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 717
 718         fix1             = _mm_setzero_ps();
 719         fiy1             = _mm_setzero_ps();
 720         fiz1             = _mm_setzero_ps();
 721         fix2             = _mm_setzero_ps();
 722         fiy2             = _mm_setzero_ps();
 723         fiz2             = _mm_setzero_ps();
 724         fix3             = _mm_setzero_ps();
 725         fiy3             = _mm_setzero_ps();
 726         fiz3             = _mm_setzero_ps();
 727
 728         /* Start inner kernel loop */
 729         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 730         {
 731
 732             /* Get j neighbor index, and coordinate index */
 733             jnrA             = jjnr[jidx];
 734             jnrB             = jjnr[jidx+1];
 735             jnrC             = jjnr[jidx+2];
 736             jnrD             = jjnr[jidx+3];
 737             j_coord_offsetA  = DIM*jnrA;
 738             j_coord_offsetB  = DIM*jnrB;
 739             j_coord_offsetC  = DIM*jnrC;
 740             j_coord_offsetD  = DIM*jnrD;
 741
 742             /* load j atom coordinates */
 743             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 744                                               x+j_coord_offsetC,x+j_coord_offsetD,
 745                                               &jx0,&jy0,&jz0);
 746
 747             /* Calculate displacement vector */
 748             dx10             = _mm_sub_ps(ix1,jx0);
 749             dy10             = _mm_sub_ps(iy1,jy0);
 750             dz10             = _mm_sub_ps(iz1,jz0);
 751             dx20             = _mm_sub_ps(ix2,jx0);
 752             dy20             = _mm_sub_ps(iy2,jy0);
 753             dz20             = _mm_sub_ps(iz2,jz0);
 754             dx30             = _mm_sub_ps(ix3,jx0);
 755             dy30             = _mm_sub_ps(iy3,jy0);
 756             dz30             = _mm_sub_ps(iz3,jz0);
 757
 758             /* Calculate squared distance and things based on it */
 759             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 760             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 761             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 762
 763             rinv10           = sse41_invsqrt_f(rsq10);
 764             rinv20           = sse41_invsqrt_f(rsq20);
 765             rinv30           = sse41_invsqrt_f(rsq30);
 766
 767             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 768             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 769             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 770
 771             /* Load parameters for j particles */
 772             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 773                                                               charge+jnrC+0,charge+jnrD+0);
 774
 775             fjx0             = _mm_setzero_ps();
 776             fjy0             = _mm_setzero_ps();
 777             fjz0             = _mm_setzero_ps();
 778
 779             /**************************
 780              * CALCULATE INTERACTIONS *
 781              **************************/
 782
 783             r10              = _mm_mul_ps(rsq10,rinv10);
 784
 785             /* Compute parameters for interactions between i and j atoms */
 786             qq10             = _mm_mul_ps(iq1,jq0);
 787
 788             /* EWALD ELECTROSTATICS */
 789
 790             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 791             ewrt             = _mm_mul_ps(r10,ewtabscale);
 792             ewitab           = _mm_cvttps_epi32(ewrt);
 793             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 794             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 795                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 796                                          &ewtabF,&ewtabFn);
 797             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 798             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 799
 800             fscal            = felec;
 801
 802             /* Calculate temporary vectorial force */
 803             tx               = _mm_mul_ps(fscal,dx10);
 804             ty               = _mm_mul_ps(fscal,dy10);
 805             tz               = _mm_mul_ps(fscal,dz10);
 806
 807             /* Update vectorial force */
 808             fix1             = _mm_add_ps(fix1,tx);
 809             fiy1             = _mm_add_ps(fiy1,ty);
 810             fiz1             = _mm_add_ps(fiz1,tz);
 811
 812             fjx0             = _mm_add_ps(fjx0,tx);
 813             fjy0             = _mm_add_ps(fjy0,ty);
 814             fjz0             = _mm_add_ps(fjz0,tz);
 815
 816             /**************************
 817              * CALCULATE INTERACTIONS *
 818              **************************/
 819
 820             r20              = _mm_mul_ps(rsq20,rinv20);
 821
 822             /* Compute parameters for interactions between i and j atoms */
 823             qq20             = _mm_mul_ps(iq2,jq0);
 824
 825             /* EWALD ELECTROSTATICS */
 826
 827             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 828             ewrt             = _mm_mul_ps(r20,ewtabscale);
 829             ewitab           = _mm_cvttps_epi32(ewrt);
 830             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 831             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 832                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 833                                          &ewtabF,&ewtabFn);
 834             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 835             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 836
 837             fscal            = felec;
 838
 839             /* Calculate temporary vectorial force */
 840             tx               = _mm_mul_ps(fscal,dx20);
 841             ty               = _mm_mul_ps(fscal,dy20);
 842             tz               = _mm_mul_ps(fscal,dz20);
 843
 844             /* Update vectorial force */
 845             fix2             = _mm_add_ps(fix2,tx);
 846             fiy2             = _mm_add_ps(fiy2,ty);
 847             fiz2             = _mm_add_ps(fiz2,tz);
 848
 849             fjx0             = _mm_add_ps(fjx0,tx);
 850             fjy0             = _mm_add_ps(fjy0,ty);
 851             fjz0             = _mm_add_ps(fjz0,tz);
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             r30              = _mm_mul_ps(rsq30,rinv30);
 858
 859             /* Compute parameters for interactions between i and j atoms */
 860             qq30             = _mm_mul_ps(iq3,jq0);
 861
 862             /* EWALD ELECTROSTATICS */
 863
 864             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 865             ewrt             = _mm_mul_ps(r30,ewtabscale);
 866             ewitab           = _mm_cvttps_epi32(ewrt);
 867             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 868             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 869                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 870                                          &ewtabF,&ewtabFn);
 871             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 872             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 873
 874             fscal            = felec;
 875
 876             /* Calculate temporary vectorial force */
 877             tx               = _mm_mul_ps(fscal,dx30);
 878             ty               = _mm_mul_ps(fscal,dy30);
 879             tz               = _mm_mul_ps(fscal,dz30);
 880
 881             /* Update vectorial force */
 882             fix3             = _mm_add_ps(fix3,tx);
 883             fiy3             = _mm_add_ps(fiy3,ty);
 884             fiz3             = _mm_add_ps(fiz3,tz);
 885
 886             fjx0             = _mm_add_ps(fjx0,tx);
 887             fjy0             = _mm_add_ps(fjy0,ty);
 888             fjz0             = _mm_add_ps(fjz0,tz);
 889
 890             fjptrA             = f+j_coord_offsetA;
 891             fjptrB             = f+j_coord_offsetB;
 892             fjptrC             = f+j_coord_offsetC;
 893             fjptrD             = f+j_coord_offsetD;
 894
 895             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 896
 897             /* Inner loop uses 108 flops */
 898         }
 899
 900         if(jidx<j_index_end)
 901         {
 902
 903             /* Get j neighbor index, and coordinate index */
 904             jnrlistA         = jjnr[jidx];
 905             jnrlistB         = jjnr[jidx+1];
 906             jnrlistC         = jjnr[jidx+2];
 907             jnrlistD         = jjnr[jidx+3];
 908             /* Sign of each element will be negative for non-real atoms.
 909              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 910              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 911              */
 912             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 913             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 914             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 915             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 916             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 917             j_coord_offsetA  = DIM*jnrA;
 918             j_coord_offsetB  = DIM*jnrB;
 919             j_coord_offsetC  = DIM*jnrC;
 920             j_coord_offsetD  = DIM*jnrD;
 921
 922             /* load j atom coordinates */
 923             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 924                                               x+j_coord_offsetC,x+j_coord_offsetD,
 925                                               &jx0,&jy0,&jz0);
 926
 927             /* Calculate displacement vector */
 928             dx10             = _mm_sub_ps(ix1,jx0);
 929             dy10             = _mm_sub_ps(iy1,jy0);
 930             dz10             = _mm_sub_ps(iz1,jz0);
 931             dx20             = _mm_sub_ps(ix2,jx0);
 932             dy20             = _mm_sub_ps(iy2,jy0);
 933             dz20             = _mm_sub_ps(iz2,jz0);
 934             dx30             = _mm_sub_ps(ix3,jx0);
 935             dy30             = _mm_sub_ps(iy3,jy0);
 936             dz30             = _mm_sub_ps(iz3,jz0);
 937
 938             /* Calculate squared distance and things based on it */
 939             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 940             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 941             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 942
 943             rinv10           = sse41_invsqrt_f(rsq10);
 944             rinv20           = sse41_invsqrt_f(rsq20);
 945             rinv30           = sse41_invsqrt_f(rsq30);
 946
 947             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 948             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 949             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 950
 951             /* Load parameters for j particles */
 952             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 953                                                               charge+jnrC+0,charge+jnrD+0);
 954
 955             fjx0             = _mm_setzero_ps();
 956             fjy0             = _mm_setzero_ps();
 957             fjz0             = _mm_setzero_ps();
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             r10              = _mm_mul_ps(rsq10,rinv10);
 964             r10              = _mm_andnot_ps(dummy_mask,r10);
 965
 966             /* Compute parameters for interactions between i and j atoms */
 967             qq10             = _mm_mul_ps(iq1,jq0);
 968
 969             /* EWALD ELECTROSTATICS */
 970
 971             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 972             ewrt             = _mm_mul_ps(r10,ewtabscale);
 973             ewitab           = _mm_cvttps_epi32(ewrt);
 974             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 975             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 976                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 977                                          &ewtabF,&ewtabFn);
 978             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 979             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 980
 981             fscal            = felec;
 982
 983             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = _mm_mul_ps(fscal,dx10);
 987             ty               = _mm_mul_ps(fscal,dy10);
 988             tz               = _mm_mul_ps(fscal,dz10);
 989
 990             /* Update vectorial force */
 991             fix1             = _mm_add_ps(fix1,tx);
 992             fiy1             = _mm_add_ps(fiy1,ty);
 993             fiz1             = _mm_add_ps(fiz1,tz);
 994
 995             fjx0             = _mm_add_ps(fjx0,tx);
 996             fjy0             = _mm_add_ps(fjy0,ty);
 997             fjz0             = _mm_add_ps(fjz0,tz);
 998
 999             /**************************
1000              * CALCULATE INTERACTIONS *
1001              **************************/
1002
1003             r20              = _mm_mul_ps(rsq20,rinv20);
1004             r20              = _mm_andnot_ps(dummy_mask,r20);
1005
1006             /* Compute parameters for interactions between i and j atoms */
1007             qq20             = _mm_mul_ps(iq2,jq0);
1008
1009             /* EWALD ELECTROSTATICS */
1010
1011             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1012             ewrt             = _mm_mul_ps(r20,ewtabscale);
1013             ewitab           = _mm_cvttps_epi32(ewrt);
1014             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1015             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1016                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1017                                          &ewtabF,&ewtabFn);
1018             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1019             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1020
1021             fscal            = felec;
1022
1023             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1024
1025             /* Calculate temporary vectorial force */
1026             tx               = _mm_mul_ps(fscal,dx20);
1027             ty               = _mm_mul_ps(fscal,dy20);
1028             tz               = _mm_mul_ps(fscal,dz20);
1029
1030             /* Update vectorial force */
1031             fix2             = _mm_add_ps(fix2,tx);
1032             fiy2             = _mm_add_ps(fiy2,ty);
1033             fiz2             = _mm_add_ps(fiz2,tz);
1034
1035             fjx0             = _mm_add_ps(fjx0,tx);
1036             fjy0             = _mm_add_ps(fjy0,ty);
1037             fjz0             = _mm_add_ps(fjz0,tz);
1038
1039             /**************************
1040              * CALCULATE INTERACTIONS *
1041              **************************/
1042
1043             r30              = _mm_mul_ps(rsq30,rinv30);
1044             r30              = _mm_andnot_ps(dummy_mask,r30);
1045
1046             /* Compute parameters for interactions between i and j atoms */
1047             qq30             = _mm_mul_ps(iq3,jq0);
1048
1049             /* EWALD ELECTROSTATICS */
1050
1051             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1052             ewrt             = _mm_mul_ps(r30,ewtabscale);
1053             ewitab           = _mm_cvttps_epi32(ewrt);
1054             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1055             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1056                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1057                                          &ewtabF,&ewtabFn);
1058             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1059             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1060
1061             fscal            = felec;
1062
1063             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1064
1065             /* Calculate temporary vectorial force */
1066             tx               = _mm_mul_ps(fscal,dx30);
1067             ty               = _mm_mul_ps(fscal,dy30);
1068             tz               = _mm_mul_ps(fscal,dz30);
1069
1070             /* Update vectorial force */
1071             fix3             = _mm_add_ps(fix3,tx);
1072             fiy3             = _mm_add_ps(fiy3,ty);
1073             fiz3             = _mm_add_ps(fiz3,tz);
1074
1075             fjx0             = _mm_add_ps(fjx0,tx);
1076             fjy0             = _mm_add_ps(fjy0,ty);
1077             fjz0             = _mm_add_ps(fjz0,tz);
1078
1079             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1080             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1081             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1082             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1083
1084             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1085
1086             /* Inner loop uses 111 flops */
1087         }
1088
1089         /* End of innermost loop */
1090
1091         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1092                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1093
1094         /* Increment number of inner iterations */
1095         inneriter                  += j_index_end - j_index_start;
1096
1097         /* Outer loop uses 18 flops */
1098     }
1099
1100     /* Increment number of outer iterations */
1101     outeriter        += nri;
1102
1103     /* Update outer/inner flops */
1104
1105     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*18 + inneriter*111);
1106 }