src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_sse2_single
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            None
  54  * Geometry:                   Water3-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_sse2_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  93     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  94     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  95     real             *charge;
  96     __m128i          ewitab;
  97     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  98     real             *ewtab;
  99     __m128           dummy_mask,cutoff_mask;
 100     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 101     __m128           one     = _mm_set1_ps(1.0);
 102     __m128           two     = _mm_set1_ps(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = _mm_set1_ps(fr->epsfac);
 115     charge           = mdatoms->chargeA;
 116
 117     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 118     ewtab            = fr->ic->tabq_coul_FDV0;
 119     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 120     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 121
 122     /* Setup water-specific parameters */
 123     inr              = nlist->iinr[0];
 124     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 125     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 126     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 127
 128     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 129     rcutoff_scalar   = fr->rcoulomb;
 130     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 131     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 132
 133     /* Avoid stupid compiler warnings */
 134     jnrA = jnrB = jnrC = jnrD = 0;
 135     j_coord_offsetA = 0;
 136     j_coord_offsetB = 0;
 137     j_coord_offsetC = 0;
 138     j_coord_offsetD = 0;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     for(iidx=0;iidx<4*DIM;iidx++)
 144     {
 145         scratch[iidx] = 0.0;
 146     }
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 164                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 165
 166         fix0             = _mm_setzero_ps();
 167         fiy0             = _mm_setzero_ps();
 168         fiz0             = _mm_setzero_ps();
 169         fix1             = _mm_setzero_ps();
 170         fiy1             = _mm_setzero_ps();
 171         fiz1             = _mm_setzero_ps();
 172         fix2             = _mm_setzero_ps();
 173         fiy2             = _mm_setzero_ps();
 174         fiz2             = _mm_setzero_ps();
 175
 176         /* Reset potential sums */
 177         velecsum         = _mm_setzero_ps();
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 181         {
 182
 183             /* Get j neighbor index, and coordinate index */
 184             jnrA             = jjnr[jidx];
 185             jnrB             = jjnr[jidx+1];
 186             jnrC             = jjnr[jidx+2];
 187             jnrD             = jjnr[jidx+3];
 188             j_coord_offsetA  = DIM*jnrA;
 189             j_coord_offsetB  = DIM*jnrB;
 190             j_coord_offsetC  = DIM*jnrC;
 191             j_coord_offsetD  = DIM*jnrD;
 192
 193             /* load j atom coordinates */
 194             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 195                                               x+j_coord_offsetC,x+j_coord_offsetD,
 196                                               &jx0,&jy0,&jz0);
 197
 198             /* Calculate displacement vector */
 199             dx00             = _mm_sub_ps(ix0,jx0);
 200             dy00             = _mm_sub_ps(iy0,jy0);
 201             dz00             = _mm_sub_ps(iz0,jz0);
 202             dx10             = _mm_sub_ps(ix1,jx0);
 203             dy10             = _mm_sub_ps(iy1,jy0);
 204             dz10             = _mm_sub_ps(iz1,jz0);
 205             dx20             = _mm_sub_ps(ix2,jx0);
 206             dy20             = _mm_sub_ps(iy2,jy0);
 207             dz20             = _mm_sub_ps(iz2,jz0);
 208
 209             /* Calculate squared distance and things based on it */
 210             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 211             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 212             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 213
 214             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 215             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 216             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 217
 218             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 219             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 220             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 221
 222             /* Load parameters for j particles */
 223             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 224                                                               charge+jnrC+0,charge+jnrD+0);
 225
 226             fjx0             = _mm_setzero_ps();
 227             fjy0             = _mm_setzero_ps();
 228             fjz0             = _mm_setzero_ps();
 229
 230             /**************************
 231              * CALCULATE INTERACTIONS *
 232              **************************/
 233
 234             if (gmx_mm_any_lt(rsq00,rcutoff2))
 235             {
 236
 237             r00              = _mm_mul_ps(rsq00,rinv00);
 238
 239             /* Compute parameters for interactions between i and j atoms */
 240             qq00             = _mm_mul_ps(iq0,jq0);
 241
 242             /* EWALD ELECTROSTATICS */
 243
 244             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 245             ewrt             = _mm_mul_ps(r00,ewtabscale);
 246             ewitab           = _mm_cvttps_epi32(ewrt);
 247             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 248             ewitab           = _mm_slli_epi32(ewitab,2);
 249             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 250             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 251             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 252             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 253             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 254             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 255             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 256             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
 257             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 258
 259             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 260
 261             /* Update potential sum for this i atom from the interaction with this j atom. */
 262             velec            = _mm_and_ps(velec,cutoff_mask);
 263             velecsum         = _mm_add_ps(velecsum,velec);
 264
 265             fscal            = felec;
 266
 267             fscal            = _mm_and_ps(fscal,cutoff_mask);
 268
 269             /* Calculate temporary vectorial force */
 270             tx               = _mm_mul_ps(fscal,dx00);
 271             ty               = _mm_mul_ps(fscal,dy00);
 272             tz               = _mm_mul_ps(fscal,dz00);
 273
 274             /* Update vectorial force */
 275             fix0             = _mm_add_ps(fix0,tx);
 276             fiy0             = _mm_add_ps(fiy0,ty);
 277             fiz0             = _mm_add_ps(fiz0,tz);
 278
 279             fjx0             = _mm_add_ps(fjx0,tx);
 280             fjy0             = _mm_add_ps(fjy0,ty);
 281             fjz0             = _mm_add_ps(fjz0,tz);
 282
 283             }
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             if (gmx_mm_any_lt(rsq10,rcutoff2))
 290             {
 291
 292             r10              = _mm_mul_ps(rsq10,rinv10);
 293
 294             /* Compute parameters for interactions between i and j atoms */
 295             qq10             = _mm_mul_ps(iq1,jq0);
 296
 297             /* EWALD ELECTROSTATICS */
 298
 299             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 300             ewrt             = _mm_mul_ps(r10,ewtabscale);
 301             ewitab           = _mm_cvttps_epi32(ewrt);
 302             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 303             ewitab           = _mm_slli_epi32(ewitab,2);
 304             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 305             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 306             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 307             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 308             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 309             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 310             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 311             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
 312             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 313
 314             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 315
 316             /* Update potential sum for this i atom from the interaction with this j atom. */
 317             velec            = _mm_and_ps(velec,cutoff_mask);
 318             velecsum         = _mm_add_ps(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             fscal            = _mm_and_ps(fscal,cutoff_mask);
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = _mm_mul_ps(fscal,dx10);
 326             ty               = _mm_mul_ps(fscal,dy10);
 327             tz               = _mm_mul_ps(fscal,dz10);
 328
 329             /* Update vectorial force */
 330             fix1             = _mm_add_ps(fix1,tx);
 331             fiy1             = _mm_add_ps(fiy1,ty);
 332             fiz1             = _mm_add_ps(fiz1,tz);
 333
 334             fjx0             = _mm_add_ps(fjx0,tx);
 335             fjy0             = _mm_add_ps(fjy0,ty);
 336             fjz0             = _mm_add_ps(fjz0,tz);
 337
 338             }
 339
 340             /**************************
 341              * CALCULATE INTERACTIONS *
 342              **************************/
 343
 344             if (gmx_mm_any_lt(rsq20,rcutoff2))
 345             {
 346
 347             r20              = _mm_mul_ps(rsq20,rinv20);
 348
 349             /* Compute parameters for interactions between i and j atoms */
 350             qq20             = _mm_mul_ps(iq2,jq0);
 351
 352             /* EWALD ELECTROSTATICS */
 353
 354             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 355             ewrt             = _mm_mul_ps(r20,ewtabscale);
 356             ewitab           = _mm_cvttps_epi32(ewrt);
 357             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 358             ewitab           = _mm_slli_epi32(ewitab,2);
 359             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 360             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 361             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 362             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 363             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 364             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 365             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 366             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
 367             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 368
 369             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 370
 371             /* Update potential sum for this i atom from the interaction with this j atom. */
 372             velec            = _mm_and_ps(velec,cutoff_mask);
 373             velecsum         = _mm_add_ps(velecsum,velec);
 374
 375             fscal            = felec;
 376
 377             fscal            = _mm_and_ps(fscal,cutoff_mask);
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = _mm_mul_ps(fscal,dx20);
 381             ty               = _mm_mul_ps(fscal,dy20);
 382             tz               = _mm_mul_ps(fscal,dz20);
 383
 384             /* Update vectorial force */
 385             fix2             = _mm_add_ps(fix2,tx);
 386             fiy2             = _mm_add_ps(fiy2,ty);
 387             fiz2             = _mm_add_ps(fiz2,tz);
 388
 389             fjx0             = _mm_add_ps(fjx0,tx);
 390             fjy0             = _mm_add_ps(fjy0,ty);
 391             fjz0             = _mm_add_ps(fjz0,tz);
 392
 393             }
 394
 395             fjptrA             = f+j_coord_offsetA;
 396             fjptrB             = f+j_coord_offsetB;
 397             fjptrC             = f+j_coord_offsetC;
 398             fjptrD             = f+j_coord_offsetD;
 399
 400             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 401
 402             /* Inner loop uses 138 flops */
 403         }
 404
 405         if(jidx<j_index_end)
 406         {
 407
 408             /* Get j neighbor index, and coordinate index */
 409             jnrlistA         = jjnr[jidx];
 410             jnrlistB         = jjnr[jidx+1];
 411             jnrlistC         = jjnr[jidx+2];
 412             jnrlistD         = jjnr[jidx+3];
 413             /* Sign of each element will be negative for non-real atoms.
 414              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 415              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 416              */
 417             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 418             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 419             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 420             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 421             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 422             j_coord_offsetA  = DIM*jnrA;
 423             j_coord_offsetB  = DIM*jnrB;
 424             j_coord_offsetC  = DIM*jnrC;
 425             j_coord_offsetD  = DIM*jnrD;
 426
 427             /* load j atom coordinates */
 428             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 429                                               x+j_coord_offsetC,x+j_coord_offsetD,
 430                                               &jx0,&jy0,&jz0);
 431
 432             /* Calculate displacement vector */
 433             dx00             = _mm_sub_ps(ix0,jx0);
 434             dy00             = _mm_sub_ps(iy0,jy0);
 435             dz00             = _mm_sub_ps(iz0,jz0);
 436             dx10             = _mm_sub_ps(ix1,jx0);
 437             dy10             = _mm_sub_ps(iy1,jy0);
 438             dz10             = _mm_sub_ps(iz1,jz0);
 439             dx20             = _mm_sub_ps(ix2,jx0);
 440             dy20             = _mm_sub_ps(iy2,jy0);
 441             dz20             = _mm_sub_ps(iz2,jz0);
 442
 443             /* Calculate squared distance and things based on it */
 444             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 445             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 446             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 447
 448             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 449             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 450             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 451
 452             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 453             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 454             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 455
 456             /* Load parameters for j particles */
 457             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 458                                                               charge+jnrC+0,charge+jnrD+0);
 459
 460             fjx0             = _mm_setzero_ps();
 461             fjy0             = _mm_setzero_ps();
 462             fjz0             = _mm_setzero_ps();
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             if (gmx_mm_any_lt(rsq00,rcutoff2))
 469             {
 470
 471             r00              = _mm_mul_ps(rsq00,rinv00);
 472             r00              = _mm_andnot_ps(dummy_mask,r00);
 473
 474             /* Compute parameters for interactions between i and j atoms */
 475             qq00             = _mm_mul_ps(iq0,jq0);
 476
 477             /* EWALD ELECTROSTATICS */
 478
 479             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 480             ewrt             = _mm_mul_ps(r00,ewtabscale);
 481             ewitab           = _mm_cvttps_epi32(ewrt);
 482             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 483             ewitab           = _mm_slli_epi32(ewitab,2);
 484             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 485             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 486             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 487             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 488             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 489             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 490             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 491             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
 492             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 493
 494             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 495
 496             /* Update potential sum for this i atom from the interaction with this j atom. */
 497             velec            = _mm_and_ps(velec,cutoff_mask);
 498             velec            = _mm_andnot_ps(dummy_mask,velec);
 499             velecsum         = _mm_add_ps(velecsum,velec);
 500
 501             fscal            = felec;
 502
 503             fscal            = _mm_and_ps(fscal,cutoff_mask);
 504
 505             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 506
 507             /* Calculate temporary vectorial force */
 508             tx               = _mm_mul_ps(fscal,dx00);
 509             ty               = _mm_mul_ps(fscal,dy00);
 510             tz               = _mm_mul_ps(fscal,dz00);
 511
 512             /* Update vectorial force */
 513             fix0             = _mm_add_ps(fix0,tx);
 514             fiy0             = _mm_add_ps(fiy0,ty);
 515             fiz0             = _mm_add_ps(fiz0,tz);
 516
 517             fjx0             = _mm_add_ps(fjx0,tx);
 518             fjy0             = _mm_add_ps(fjy0,ty);
 519             fjz0             = _mm_add_ps(fjz0,tz);
 520
 521             }
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             if (gmx_mm_any_lt(rsq10,rcutoff2))
 528             {
 529
 530             r10              = _mm_mul_ps(rsq10,rinv10);
 531             r10              = _mm_andnot_ps(dummy_mask,r10);
 532
 533             /* Compute parameters for interactions between i and j atoms */
 534             qq10             = _mm_mul_ps(iq1,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(r10,ewtabscale);
 540             ewitab           = _mm_cvttps_epi32(ewrt);
 541             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 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(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
 551             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 552
 553             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 554
 555             /* Update potential sum for this i atom from the interaction with this j atom. */
 556             velec            = _mm_and_ps(velec,cutoff_mask);
 557             velec            = _mm_andnot_ps(dummy_mask,velec);
 558             velecsum         = _mm_add_ps(velecsum,velec);
 559
 560             fscal            = felec;
 561
 562             fscal            = _mm_and_ps(fscal,cutoff_mask);
 563
 564             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 565
 566             /* Calculate temporary vectorial force */
 567             tx               = _mm_mul_ps(fscal,dx10);
 568             ty               = _mm_mul_ps(fscal,dy10);
 569             tz               = _mm_mul_ps(fscal,dz10);
 570
 571             /* Update vectorial force */
 572             fix1             = _mm_add_ps(fix1,tx);
 573             fiy1             = _mm_add_ps(fiy1,ty);
 574             fiz1             = _mm_add_ps(fiz1,tz);
 575
 576             fjx0             = _mm_add_ps(fjx0,tx);
 577             fjy0             = _mm_add_ps(fjy0,ty);
 578             fjz0             = _mm_add_ps(fjz0,tz);
 579
 580             }
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             if (gmx_mm_any_lt(rsq20,rcutoff2))
 587             {
 588
 589             r20              = _mm_mul_ps(rsq20,rinv20);
 590             r20              = _mm_andnot_ps(dummy_mask,r20);
 591
 592             /* Compute parameters for interactions between i and j atoms */
 593             qq20             = _mm_mul_ps(iq2,jq0);
 594
 595             /* EWALD ELECTROSTATICS */
 596
 597             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 598             ewrt             = _mm_mul_ps(r20,ewtabscale);
 599             ewitab           = _mm_cvttps_epi32(ewrt);
 600             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 601             ewitab           = _mm_slli_epi32(ewitab,2);
 602             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 603             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 604             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 605             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 606             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 607             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 608             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 609             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
 610             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 611
 612             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 613
 614             /* Update potential sum for this i atom from the interaction with this j atom. */
 615             velec            = _mm_and_ps(velec,cutoff_mask);
 616             velec            = _mm_andnot_ps(dummy_mask,velec);
 617             velecsum         = _mm_add_ps(velecsum,velec);
 618
 619             fscal            = felec;
 620
 621             fscal            = _mm_and_ps(fscal,cutoff_mask);
 622
 623             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 624
 625             /* Calculate temporary vectorial force */
 626             tx               = _mm_mul_ps(fscal,dx20);
 627             ty               = _mm_mul_ps(fscal,dy20);
 628             tz               = _mm_mul_ps(fscal,dz20);
 629
 630             /* Update vectorial force */
 631             fix2             = _mm_add_ps(fix2,tx);
 632             fiy2             = _mm_add_ps(fiy2,ty);
 633             fiz2             = _mm_add_ps(fiz2,tz);
 634
 635             fjx0             = _mm_add_ps(fjx0,tx);
 636             fjy0             = _mm_add_ps(fjy0,ty);
 637             fjz0             = _mm_add_ps(fjz0,tz);
 638
 639             }
 640
 641             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 642             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 643             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 644             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 645
 646             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 647
 648             /* Inner loop uses 141 flops */
 649         }
 650
 651         /* End of innermost loop */
 652
 653         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 654                                               f+i_coord_offset,fshift+i_shift_offset);
 655
 656         ggid                        = gid[iidx];
 657         /* Update potential energies */
 658         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 659
 660         /* Increment number of inner iterations */
 661         inneriter                  += j_index_end - j_index_start;
 662
 663         /* Outer loop uses 19 flops */
 664     }
 665
 666     /* Increment number of outer iterations */
 667     outeriter        += nri;
 668
 669     /* Update outer/inner flops */
 670
 671     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*141);
 672 }
 673 /*
 674  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sse2_single
 675  * Electrostatics interaction: Ewald
 676  * VdW interaction:            None
 677  * Geometry:                   Water3-Particle
 678  * Calculate force/pot:        Force
 679  */
 680 void
 681 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sse2_single
 682                     (t_nblist                    * gmx_restrict       nlist,
 683                      rvec                        * gmx_restrict          xx,
 684                      rvec                        * gmx_restrict          ff,
 685                      t_forcerec                  * gmx_restrict          fr,
 686                      t_mdatoms                   * gmx_restrict     mdatoms,
 687                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 688                      t_nrnb                      * gmx_restrict        nrnb)
 689 {
 690     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 691      * just 0 for non-waters.
 692      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 693      * jnr indices corresponding to data put in the four positions in the SIMD register.
 694      */
 695     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 696     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 697     int              jnrA,jnrB,jnrC,jnrD;
 698     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 699     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 700     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 701     real             rcutoff_scalar;
 702     real             *shiftvec,*fshift,*x,*f;
 703     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 704     real             scratch[4*DIM];
 705     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 706     int              vdwioffset0;
 707     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 708     int              vdwioffset1;
 709     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 710     int              vdwioffset2;
 711     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 712     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 713     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 714     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 715     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 716     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 717     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 718     real             *charge;
 719     __m128i          ewitab;
 720     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 721     real             *ewtab;
 722     __m128           dummy_mask,cutoff_mask;
 723     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 724     __m128           one     = _mm_set1_ps(1.0);
 725     __m128           two     = _mm_set1_ps(2.0);
 726     x                = xx[0];
 727     f                = ff[0];
 728
 729     nri              = nlist->nri;
 730     iinr             = nlist->iinr;
 731     jindex           = nlist->jindex;
 732     jjnr             = nlist->jjnr;
 733     shiftidx         = nlist->shift;
 734     gid              = nlist->gid;
 735     shiftvec         = fr->shift_vec[0];
 736     fshift           = fr->fshift[0];
 737     facel            = _mm_set1_ps(fr->epsfac);
 738     charge           = mdatoms->chargeA;
 739
 740     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 741     ewtab            = fr->ic->tabq_coul_F;
 742     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 743     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 744
 745     /* Setup water-specific parameters */
 746     inr              = nlist->iinr[0];
 747     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 748     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 749     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 750
 751     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 752     rcutoff_scalar   = fr->rcoulomb;
 753     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 754     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 755
 756     /* Avoid stupid compiler warnings */
 757     jnrA = jnrB = jnrC = jnrD = 0;
 758     j_coord_offsetA = 0;
 759     j_coord_offsetB = 0;
 760     j_coord_offsetC = 0;
 761     j_coord_offsetD = 0;
 762
 763     outeriter        = 0;
 764     inneriter        = 0;
 765
 766     for(iidx=0;iidx<4*DIM;iidx++)
 767     {
 768         scratch[iidx] = 0.0;
 769     }
 770
 771     /* Start outer loop over neighborlists */
 772     for(iidx=0; iidx<nri; iidx++)
 773     {
 774         /* Load shift vector for this list */
 775         i_shift_offset   = DIM*shiftidx[iidx];
 776
 777         /* Load limits for loop over neighbors */
 778         j_index_start    = jindex[iidx];
 779         j_index_end      = jindex[iidx+1];
 780
 781         /* Get outer coordinate index */
 782         inr              = iinr[iidx];
 783         i_coord_offset   = DIM*inr;
 784
 785         /* Load i particle coords and add shift vector */
 786         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 787                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 788
 789         fix0             = _mm_setzero_ps();
 790         fiy0             = _mm_setzero_ps();
 791         fiz0             = _mm_setzero_ps();
 792         fix1             = _mm_setzero_ps();
 793         fiy1             = _mm_setzero_ps();
 794         fiz1             = _mm_setzero_ps();
 795         fix2             = _mm_setzero_ps();
 796         fiy2             = _mm_setzero_ps();
 797         fiz2             = _mm_setzero_ps();
 798
 799         /* Start inner kernel loop */
 800         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 801         {
 802
 803             /* Get j neighbor index, and coordinate index */
 804             jnrA             = jjnr[jidx];
 805             jnrB             = jjnr[jidx+1];
 806             jnrC             = jjnr[jidx+2];
 807             jnrD             = jjnr[jidx+3];
 808             j_coord_offsetA  = DIM*jnrA;
 809             j_coord_offsetB  = DIM*jnrB;
 810             j_coord_offsetC  = DIM*jnrC;
 811             j_coord_offsetD  = DIM*jnrD;
 812
 813             /* load j atom coordinates */
 814             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 815                                               x+j_coord_offsetC,x+j_coord_offsetD,
 816                                               &jx0,&jy0,&jz0);
 817
 818             /* Calculate displacement vector */
 819             dx00             = _mm_sub_ps(ix0,jx0);
 820             dy00             = _mm_sub_ps(iy0,jy0);
 821             dz00             = _mm_sub_ps(iz0,jz0);
 822             dx10             = _mm_sub_ps(ix1,jx0);
 823             dy10             = _mm_sub_ps(iy1,jy0);
 824             dz10             = _mm_sub_ps(iz1,jz0);
 825             dx20             = _mm_sub_ps(ix2,jx0);
 826             dy20             = _mm_sub_ps(iy2,jy0);
 827             dz20             = _mm_sub_ps(iz2,jz0);
 828
 829             /* Calculate squared distance and things based on it */
 830             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 831             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 832             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 833
 834             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 835             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 836             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 837
 838             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 839             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 840             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 841
 842             /* Load parameters for j particles */
 843             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 844                                                               charge+jnrC+0,charge+jnrD+0);
 845
 846             fjx0             = _mm_setzero_ps();
 847             fjy0             = _mm_setzero_ps();
 848             fjz0             = _mm_setzero_ps();
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             if (gmx_mm_any_lt(rsq00,rcutoff2))
 855             {
 856
 857             r00              = _mm_mul_ps(rsq00,rinv00);
 858
 859             /* Compute parameters for interactions between i and j atoms */
 860             qq00             = _mm_mul_ps(iq0,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(r00,ewtabscale);
 866             ewitab           = _mm_cvttps_epi32(ewrt);
 867             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 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(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 873
 874             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 875
 876             fscal            = felec;
 877
 878             fscal            = _mm_and_ps(fscal,cutoff_mask);
 879
 880             /* Calculate temporary vectorial force */
 881             tx               = _mm_mul_ps(fscal,dx00);
 882             ty               = _mm_mul_ps(fscal,dy00);
 883             tz               = _mm_mul_ps(fscal,dz00);
 884
 885             /* Update vectorial force */
 886             fix0             = _mm_add_ps(fix0,tx);
 887             fiy0             = _mm_add_ps(fiy0,ty);
 888             fiz0             = _mm_add_ps(fiz0,tz);
 889
 890             fjx0             = _mm_add_ps(fjx0,tx);
 891             fjy0             = _mm_add_ps(fjy0,ty);
 892             fjz0             = _mm_add_ps(fjz0,tz);
 893
 894             }
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             if (gmx_mm_any_lt(rsq10,rcutoff2))
 901             {
 902
 903             r10              = _mm_mul_ps(rsq10,rinv10);
 904
 905             /* Compute parameters for interactions between i and j atoms */
 906             qq10             = _mm_mul_ps(iq1,jq0);
 907
 908             /* EWALD ELECTROSTATICS */
 909
 910             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 911             ewrt             = _mm_mul_ps(r10,ewtabscale);
 912             ewitab           = _mm_cvttps_epi32(ewrt);
 913             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 914             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 915                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
 916                                          &ewtabF,&ewtabFn);
 917             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 918             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 919
 920             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 921
 922             fscal            = felec;
 923
 924             fscal            = _mm_and_ps(fscal,cutoff_mask);
 925
 926             /* Calculate temporary vectorial force */
 927             tx               = _mm_mul_ps(fscal,dx10);
 928             ty               = _mm_mul_ps(fscal,dy10);
 929             tz               = _mm_mul_ps(fscal,dz10);
 930
 931             /* Update vectorial force */
 932             fix1             = _mm_add_ps(fix1,tx);
 933             fiy1             = _mm_add_ps(fiy1,ty);
 934             fiz1             = _mm_add_ps(fiz1,tz);
 935
 936             fjx0             = _mm_add_ps(fjx0,tx);
 937             fjy0             = _mm_add_ps(fjy0,ty);
 938             fjz0             = _mm_add_ps(fjz0,tz);
 939
 940             }
 941
 942             /**************************
 943              * CALCULATE INTERACTIONS *
 944              **************************/
 945
 946             if (gmx_mm_any_lt(rsq20,rcutoff2))
 947             {
 948
 949             r20              = _mm_mul_ps(rsq20,rinv20);
 950
 951             /* Compute parameters for interactions between i and j atoms */
 952             qq20             = _mm_mul_ps(iq2,jq0);
 953
 954             /* EWALD ELECTROSTATICS */
 955
 956             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 957             ewrt             = _mm_mul_ps(r20,ewtabscale);
 958             ewitab           = _mm_cvttps_epi32(ewrt);
 959             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 960             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
 961                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
 962                                          &ewtabF,&ewtabFn);
 963             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 964             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 965
 966             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 967
 968             fscal            = felec;
 969
 970             fscal            = _mm_and_ps(fscal,cutoff_mask);
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = _mm_mul_ps(fscal,dx20);
 974             ty               = _mm_mul_ps(fscal,dy20);
 975             tz               = _mm_mul_ps(fscal,dz20);
 976
 977             /* Update vectorial force */
 978             fix2             = _mm_add_ps(fix2,tx);
 979             fiy2             = _mm_add_ps(fiy2,ty);
 980             fiz2             = _mm_add_ps(fiz2,tz);
 981
 982             fjx0             = _mm_add_ps(fjx0,tx);
 983             fjy0             = _mm_add_ps(fjy0,ty);
 984             fjz0             = _mm_add_ps(fjz0,tz);
 985
 986             }
 987
 988             fjptrA             = f+j_coord_offsetA;
 989             fjptrB             = f+j_coord_offsetB;
 990             fjptrC             = f+j_coord_offsetC;
 991             fjptrD             = f+j_coord_offsetD;
 992
 993             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 994
 995             /* Inner loop uses 117 flops */
 996         }
 997
 998         if(jidx<j_index_end)
 999         {
1000
1001             /* Get j neighbor index, and coordinate index */
1002             jnrlistA         = jjnr[jidx];
1003             jnrlistB         = jjnr[jidx+1];
1004             jnrlistC         = jjnr[jidx+2];
1005             jnrlistD         = jjnr[jidx+3];
1006             /* Sign of each element will be negative for non-real atoms.
1007              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1008              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1009              */
1010             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1011             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1012             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1013             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1014             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1015             j_coord_offsetA  = DIM*jnrA;
1016             j_coord_offsetB  = DIM*jnrB;
1017             j_coord_offsetC  = DIM*jnrC;
1018             j_coord_offsetD  = DIM*jnrD;
1019
1020             /* load j atom coordinates */
1021             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1022                                               x+j_coord_offsetC,x+j_coord_offsetD,
1023                                               &jx0,&jy0,&jz0);
1024
1025             /* Calculate displacement vector */
1026             dx00             = _mm_sub_ps(ix0,jx0);
1027             dy00             = _mm_sub_ps(iy0,jy0);
1028             dz00             = _mm_sub_ps(iz0,jz0);
1029             dx10             = _mm_sub_ps(ix1,jx0);
1030             dy10             = _mm_sub_ps(iy1,jy0);
1031             dz10             = _mm_sub_ps(iz1,jz0);
1032             dx20             = _mm_sub_ps(ix2,jx0);
1033             dy20             = _mm_sub_ps(iy2,jy0);
1034             dz20             = _mm_sub_ps(iz2,jz0);
1035
1036             /* Calculate squared distance and things based on it */
1037             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1038             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1039             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1040
1041             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1042             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1043             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1044
1045             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1046             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1047             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1048
1049             /* Load parameters for j particles */
1050             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1051                                                               charge+jnrC+0,charge+jnrD+0);
1052
1053             fjx0             = _mm_setzero_ps();
1054             fjy0             = _mm_setzero_ps();
1055             fjz0             = _mm_setzero_ps();
1056
1057             /**************************
1058              * CALCULATE INTERACTIONS *
1059              **************************/
1060
1061             if (gmx_mm_any_lt(rsq00,rcutoff2))
1062             {
1063
1064             r00              = _mm_mul_ps(rsq00,rinv00);
1065             r00              = _mm_andnot_ps(dummy_mask,r00);
1066
1067             /* Compute parameters for interactions between i and j atoms */
1068             qq00             = _mm_mul_ps(iq0,jq0);
1069
1070             /* EWALD ELECTROSTATICS */
1071
1072             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1073             ewrt             = _mm_mul_ps(r00,ewtabscale);
1074             ewitab           = _mm_cvttps_epi32(ewrt);
1075             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1076             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1077                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1078                                          &ewtabF,&ewtabFn);
1079             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1080             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1081
1082             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1083
1084             fscal            = felec;
1085
1086             fscal            = _mm_and_ps(fscal,cutoff_mask);
1087
1088             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1089
1090             /* Calculate temporary vectorial force */
1091             tx               = _mm_mul_ps(fscal,dx00);
1092             ty               = _mm_mul_ps(fscal,dy00);
1093             tz               = _mm_mul_ps(fscal,dz00);
1094
1095             /* Update vectorial force */
1096             fix0             = _mm_add_ps(fix0,tx);
1097             fiy0             = _mm_add_ps(fiy0,ty);
1098             fiz0             = _mm_add_ps(fiz0,tz);
1099
1100             fjx0             = _mm_add_ps(fjx0,tx);
1101             fjy0             = _mm_add_ps(fjy0,ty);
1102             fjz0             = _mm_add_ps(fjz0,tz);
1103
1104             }
1105
1106             /**************************
1107              * CALCULATE INTERACTIONS *
1108              **************************/
1109
1110             if (gmx_mm_any_lt(rsq10,rcutoff2))
1111             {
1112
1113             r10              = _mm_mul_ps(rsq10,rinv10);
1114             r10              = _mm_andnot_ps(dummy_mask,r10);
1115
1116             /* Compute parameters for interactions between i and j atoms */
1117             qq10             = _mm_mul_ps(iq1,jq0);
1118
1119             /* EWALD ELECTROSTATICS */
1120
1121             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1122             ewrt             = _mm_mul_ps(r10,ewtabscale);
1123             ewitab           = _mm_cvttps_epi32(ewrt);
1124             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1125             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1126                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1127                                          &ewtabF,&ewtabFn);
1128             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1129             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1130
1131             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1132
1133             fscal            = felec;
1134
1135             fscal            = _mm_and_ps(fscal,cutoff_mask);
1136
1137             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1138
1139             /* Calculate temporary vectorial force */
1140             tx               = _mm_mul_ps(fscal,dx10);
1141             ty               = _mm_mul_ps(fscal,dy10);
1142             tz               = _mm_mul_ps(fscal,dz10);
1143
1144             /* Update vectorial force */
1145             fix1             = _mm_add_ps(fix1,tx);
1146             fiy1             = _mm_add_ps(fiy1,ty);
1147             fiz1             = _mm_add_ps(fiz1,tz);
1148
1149             fjx0             = _mm_add_ps(fjx0,tx);
1150             fjy0             = _mm_add_ps(fjy0,ty);
1151             fjz0             = _mm_add_ps(fjz0,tz);
1152
1153             }
1154
1155             /**************************
1156              * CALCULATE INTERACTIONS *
1157              **************************/
1158
1159             if (gmx_mm_any_lt(rsq20,rcutoff2))
1160             {
1161
1162             r20              = _mm_mul_ps(rsq20,rinv20);
1163             r20              = _mm_andnot_ps(dummy_mask,r20);
1164
1165             /* Compute parameters for interactions between i and j atoms */
1166             qq20             = _mm_mul_ps(iq2,jq0);
1167
1168             /* EWALD ELECTROSTATICS */
1169
1170             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1171             ewrt             = _mm_mul_ps(r20,ewtabscale);
1172             ewitab           = _mm_cvttps_epi32(ewrt);
1173             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1174             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1175                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1176                                          &ewtabF,&ewtabFn);
1177             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1178             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1179
1180             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1181
1182             fscal            = felec;
1183
1184             fscal            = _mm_and_ps(fscal,cutoff_mask);
1185
1186             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1187
1188             /* Calculate temporary vectorial force */
1189             tx               = _mm_mul_ps(fscal,dx20);
1190             ty               = _mm_mul_ps(fscal,dy20);
1191             tz               = _mm_mul_ps(fscal,dz20);
1192
1193             /* Update vectorial force */
1194             fix2             = _mm_add_ps(fix2,tx);
1195             fiy2             = _mm_add_ps(fiy2,ty);
1196             fiz2             = _mm_add_ps(fiz2,tz);
1197
1198             fjx0             = _mm_add_ps(fjx0,tx);
1199             fjy0             = _mm_add_ps(fjy0,ty);
1200             fjz0             = _mm_add_ps(fjz0,tz);
1201
1202             }
1203
1204             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1205             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1206             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1207             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1208
1209             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1210
1211             /* Inner loop uses 120 flops */
1212         }
1213
1214         /* End of innermost loop */
1215
1216         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1217                                               f+i_coord_offset,fshift+i_shift_offset);
1218
1219         /* Increment number of inner iterations */
1220         inneriter                  += j_index_end - j_index_start;
1221
1222         /* Outer loop uses 18 flops */
1223     }
1224
1225     /* Increment number of outer iterations */
1226     outeriter        += nri;
1227
1228     /* Update outer/inner flops */
1229
1230     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);
1231 }