src/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwNone_GeomW3P1_sse4_1_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse4_1_single.h"
  34 #include "kernelutil_x86_sse4_1_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_sse4_1_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_sse4_1_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  76     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  77     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  78     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  79     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     __m128i          ewitab;
  83     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  84     real             *ewtab;
  85     __m128           dummy_mask,cutoff_mask;
  86     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  87     __m128           one     = _mm_set1_ps(1.0);
  88     __m128           two     = _mm_set1_ps(2.0);
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = _mm_set1_ps(fr->epsfac);
 101     charge           = mdatoms->chargeA;
 102
 103     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 104     ewtab            = fr->ic->tabq_coul_FDV0;
 105     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 106     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 107
 108     /* Setup water-specific parameters */
 109     inr              = nlist->iinr[0];
 110     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 111     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 112     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 113
 114     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 115     rcutoff_scalar   = fr->rcoulomb;
 116     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 117     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 118
 119     /* Avoid stupid compiler warnings */
 120     jnrA = jnrB = jnrC = jnrD = 0;
 121     j_coord_offsetA = 0;
 122     j_coord_offsetB = 0;
 123     j_coord_offsetC = 0;
 124     j_coord_offsetD = 0;
 125
 126     outeriter        = 0;
 127     inneriter        = 0;
 128
 129     for(iidx=0;iidx<4*DIM;iidx++)
 130     {
 131         scratch[iidx] = 0.0;
 132     }
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139
 140         /* Load limits for loop over neighbors */
 141         j_index_start    = jindex[iidx];
 142         j_index_end      = jindex[iidx+1];
 143
 144         /* Get outer coordinate index */
 145         inr              = iinr[iidx];
 146         i_coord_offset   = DIM*inr;
 147
 148         /* Load i particle coords and add shift vector */
 149         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 150                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 151
 152         fix0             = _mm_setzero_ps();
 153         fiy0             = _mm_setzero_ps();
 154         fiz0             = _mm_setzero_ps();
 155         fix1             = _mm_setzero_ps();
 156         fiy1             = _mm_setzero_ps();
 157         fiz1             = _mm_setzero_ps();
 158         fix2             = _mm_setzero_ps();
 159         fiy2             = _mm_setzero_ps();
 160         fiz2             = _mm_setzero_ps();
 161
 162         /* Reset potential sums */
 163         velecsum         = _mm_setzero_ps();
 164
 165         /* Start inner kernel loop */
 166         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 167         {
 168
 169             /* Get j neighbor index, and coordinate index */
 170             jnrA             = jjnr[jidx];
 171             jnrB             = jjnr[jidx+1];
 172             jnrC             = jjnr[jidx+2];
 173             jnrD             = jjnr[jidx+3];
 174             j_coord_offsetA  = DIM*jnrA;
 175             j_coord_offsetB  = DIM*jnrB;
 176             j_coord_offsetC  = DIM*jnrC;
 177             j_coord_offsetD  = DIM*jnrD;
 178
 179             /* load j atom coordinates */
 180             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 181                                               x+j_coord_offsetC,x+j_coord_offsetD,
 182                                               &jx0,&jy0,&jz0);
 183
 184             /* Calculate displacement vector */
 185             dx00             = _mm_sub_ps(ix0,jx0);
 186             dy00             = _mm_sub_ps(iy0,jy0);
 187             dz00             = _mm_sub_ps(iz0,jz0);
 188             dx10             = _mm_sub_ps(ix1,jx0);
 189             dy10             = _mm_sub_ps(iy1,jy0);
 190             dz10             = _mm_sub_ps(iz1,jz0);
 191             dx20             = _mm_sub_ps(ix2,jx0);
 192             dy20             = _mm_sub_ps(iy2,jy0);
 193             dz20             = _mm_sub_ps(iz2,jz0);
 194
 195             /* Calculate squared distance and things based on it */
 196             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 197             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 198             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 199
 200             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 201             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 202             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 203
 204             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 205             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 206             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 207
 208             /* Load parameters for j particles */
 209             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 210                                                               charge+jnrC+0,charge+jnrD+0);
 211
 212             /**************************
 213              * CALCULATE INTERACTIONS *
 214              **************************/
 215
 216             if (gmx_mm_any_lt(rsq00,rcutoff2))
 217             {
 218
 219             r00              = _mm_mul_ps(rsq00,rinv00);
 220
 221             /* Compute parameters for interactions between i and j atoms */
 222             qq00             = _mm_mul_ps(iq0,jq0);
 223
 224             /* EWALD ELECTROSTATICS */
 225
 226             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 227             ewrt             = _mm_mul_ps(r00,ewtabscale);
 228             ewitab           = _mm_cvttps_epi32(ewrt);
 229             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 230             ewitab           = _mm_slli_epi32(ewitab,2);
 231             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 232             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 233             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 234             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 235             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 236             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 237             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 238             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
 239             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 240
 241             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 242
 243             /* Update potential sum for this i atom from the interaction with this j atom. */
 244             velec            = _mm_and_ps(velec,cutoff_mask);
 245             velecsum         = _mm_add_ps(velecsum,velec);
 246
 247             fscal            = felec;
 248
 249             fscal            = _mm_and_ps(fscal,cutoff_mask);
 250
 251             /* Calculate temporary vectorial force */
 252             tx               = _mm_mul_ps(fscal,dx00);
 253             ty               = _mm_mul_ps(fscal,dy00);
 254             tz               = _mm_mul_ps(fscal,dz00);
 255
 256             /* Update vectorial force */
 257             fix0             = _mm_add_ps(fix0,tx);
 258             fiy0             = _mm_add_ps(fiy0,ty);
 259             fiz0             = _mm_add_ps(fiz0,tz);
 260
 261             fjptrA             = f+j_coord_offsetA;
 262             fjptrB             = f+j_coord_offsetB;
 263             fjptrC             = f+j_coord_offsetC;
 264             fjptrD             = f+j_coord_offsetD;
 265             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 266
 267             }
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             if (gmx_mm_any_lt(rsq10,rcutoff2))
 274             {
 275
 276             r10              = _mm_mul_ps(rsq10,rinv10);
 277
 278             /* Compute parameters for interactions between i and j atoms */
 279             qq10             = _mm_mul_ps(iq1,jq0);
 280
 281             /* EWALD ELECTROSTATICS */
 282
 283             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 284             ewrt             = _mm_mul_ps(r10,ewtabscale);
 285             ewitab           = _mm_cvttps_epi32(ewrt);
 286             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 287             ewitab           = _mm_slli_epi32(ewitab,2);
 288             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 289             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 290             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 291             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 292             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 293             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 294             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 295             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
 296             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 297
 298             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 299
 300             /* Update potential sum for this i atom from the interaction with this j atom. */
 301             velec            = _mm_and_ps(velec,cutoff_mask);
 302             velecsum         = _mm_add_ps(velecsum,velec);
 303
 304             fscal            = felec;
 305
 306             fscal            = _mm_and_ps(fscal,cutoff_mask);
 307
 308             /* Calculate temporary vectorial force */
 309             tx               = _mm_mul_ps(fscal,dx10);
 310             ty               = _mm_mul_ps(fscal,dy10);
 311             tz               = _mm_mul_ps(fscal,dz10);
 312
 313             /* Update vectorial force */
 314             fix1             = _mm_add_ps(fix1,tx);
 315             fiy1             = _mm_add_ps(fiy1,ty);
 316             fiz1             = _mm_add_ps(fiz1,tz);
 317
 318             fjptrA             = f+j_coord_offsetA;
 319             fjptrB             = f+j_coord_offsetB;
 320             fjptrC             = f+j_coord_offsetC;
 321             fjptrD             = f+j_coord_offsetD;
 322             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 323
 324             }
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             if (gmx_mm_any_lt(rsq20,rcutoff2))
 331             {
 332
 333             r20              = _mm_mul_ps(rsq20,rinv20);
 334
 335             /* Compute parameters for interactions between i and j atoms */
 336             qq20             = _mm_mul_ps(iq2,jq0);
 337
 338             /* EWALD ELECTROSTATICS */
 339
 340             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 341             ewrt             = _mm_mul_ps(r20,ewtabscale);
 342             ewitab           = _mm_cvttps_epi32(ewrt);
 343             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 344             ewitab           = _mm_slli_epi32(ewitab,2);
 345             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 346             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 347             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 348             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 349             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 350             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 351             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 352             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
 353             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 354
 355             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 356
 357             /* Update potential sum for this i atom from the interaction with this j atom. */
 358             velec            = _mm_and_ps(velec,cutoff_mask);
 359             velecsum         = _mm_add_ps(velecsum,velec);
 360
 361             fscal            = felec;
 362
 363             fscal            = _mm_and_ps(fscal,cutoff_mask);
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = _mm_mul_ps(fscal,dx20);
 367             ty               = _mm_mul_ps(fscal,dy20);
 368             tz               = _mm_mul_ps(fscal,dz20);
 369
 370             /* Update vectorial force */
 371             fix2             = _mm_add_ps(fix2,tx);
 372             fiy2             = _mm_add_ps(fiy2,ty);
 373             fiz2             = _mm_add_ps(fiz2,tz);
 374
 375             fjptrA             = f+j_coord_offsetA;
 376             fjptrB             = f+j_coord_offsetB;
 377             fjptrC             = f+j_coord_offsetC;
 378             fjptrD             = f+j_coord_offsetD;
 379             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 380
 381             }
 382
 383             /* Inner loop uses 138 flops */
 384         }
 385
 386         if(jidx<j_index_end)
 387         {
 388
 389             /* Get j neighbor index, and coordinate index */
 390             jnrlistA         = jjnr[jidx];
 391             jnrlistB         = jjnr[jidx+1];
 392             jnrlistC         = jjnr[jidx+2];
 393             jnrlistD         = jjnr[jidx+3];
 394             /* Sign of each element will be negative for non-real atoms.
 395              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 396              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 397              */
 398             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 399             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 400             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 401             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 402             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 403             j_coord_offsetA  = DIM*jnrA;
 404             j_coord_offsetB  = DIM*jnrB;
 405             j_coord_offsetC  = DIM*jnrC;
 406             j_coord_offsetD  = DIM*jnrD;
 407
 408             /* load j atom coordinates */
 409             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 410                                               x+j_coord_offsetC,x+j_coord_offsetD,
 411                                               &jx0,&jy0,&jz0);
 412
 413             /* Calculate displacement vector */
 414             dx00             = _mm_sub_ps(ix0,jx0);
 415             dy00             = _mm_sub_ps(iy0,jy0);
 416             dz00             = _mm_sub_ps(iz0,jz0);
 417             dx10             = _mm_sub_ps(ix1,jx0);
 418             dy10             = _mm_sub_ps(iy1,jy0);
 419             dz10             = _mm_sub_ps(iz1,jz0);
 420             dx20             = _mm_sub_ps(ix2,jx0);
 421             dy20             = _mm_sub_ps(iy2,jy0);
 422             dz20             = _mm_sub_ps(iz2,jz0);
 423
 424             /* Calculate squared distance and things based on it */
 425             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 426             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 427             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 428
 429             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 430             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 431             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 432
 433             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 434             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 435             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 436
 437             /* Load parameters for j particles */
 438             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 439                                                               charge+jnrC+0,charge+jnrD+0);
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             if (gmx_mm_any_lt(rsq00,rcutoff2))
 446             {
 447
 448             r00              = _mm_mul_ps(rsq00,rinv00);
 449             r00              = _mm_andnot_ps(dummy_mask,r00);
 450
 451             /* Compute parameters for interactions between i and j atoms */
 452             qq00             = _mm_mul_ps(iq0,jq0);
 453
 454             /* EWALD ELECTROSTATICS */
 455
 456             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 457             ewrt             = _mm_mul_ps(r00,ewtabscale);
 458             ewitab           = _mm_cvttps_epi32(ewrt);
 459             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 460             ewitab           = _mm_slli_epi32(ewitab,2);
 461             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 462             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 463             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 464             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 465             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 466             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 467             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 468             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
 469             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 470
 471             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 472
 473             /* Update potential sum for this i atom from the interaction with this j atom. */
 474             velec            = _mm_and_ps(velec,cutoff_mask);
 475             velec            = _mm_andnot_ps(dummy_mask,velec);
 476             velecsum         = _mm_add_ps(velecsum,velec);
 477
 478             fscal            = felec;
 479
 480             fscal            = _mm_and_ps(fscal,cutoff_mask);
 481
 482             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 483
 484             /* Calculate temporary vectorial force */
 485             tx               = _mm_mul_ps(fscal,dx00);
 486             ty               = _mm_mul_ps(fscal,dy00);
 487             tz               = _mm_mul_ps(fscal,dz00);
 488
 489             /* Update vectorial force */
 490             fix0             = _mm_add_ps(fix0,tx);
 491             fiy0             = _mm_add_ps(fiy0,ty);
 492             fiz0             = _mm_add_ps(fiz0,tz);
 493
 494             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 495             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 496             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 497             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 498             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 499
 500             }
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             if (gmx_mm_any_lt(rsq10,rcutoff2))
 507             {
 508
 509             r10              = _mm_mul_ps(rsq10,rinv10);
 510             r10              = _mm_andnot_ps(dummy_mask,r10);
 511
 512             /* Compute parameters for interactions between i and j atoms */
 513             qq10             = _mm_mul_ps(iq1,jq0);
 514
 515             /* EWALD ELECTROSTATICS */
 516
 517             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 518             ewrt             = _mm_mul_ps(r10,ewtabscale);
 519             ewitab           = _mm_cvttps_epi32(ewrt);
 520             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 521             ewitab           = _mm_slli_epi32(ewitab,2);
 522             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 523             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 524             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 525             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 526             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 527             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 528             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 529             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
 530             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 531
 532             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 533
 534             /* Update potential sum for this i atom from the interaction with this j atom. */
 535             velec            = _mm_and_ps(velec,cutoff_mask);
 536             velec            = _mm_andnot_ps(dummy_mask,velec);
 537             velecsum         = _mm_add_ps(velecsum,velec);
 538
 539             fscal            = felec;
 540
 541             fscal            = _mm_and_ps(fscal,cutoff_mask);
 542
 543             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 544
 545             /* Calculate temporary vectorial force */
 546             tx               = _mm_mul_ps(fscal,dx10);
 547             ty               = _mm_mul_ps(fscal,dy10);
 548             tz               = _mm_mul_ps(fscal,dz10);
 549
 550             /* Update vectorial force */
 551             fix1             = _mm_add_ps(fix1,tx);
 552             fiy1             = _mm_add_ps(fiy1,ty);
 553             fiz1             = _mm_add_ps(fiz1,tz);
 554
 555             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 556             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 557             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 558             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 559             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 560
 561             }
 562
 563             /**************************
 564              * CALCULATE INTERACTIONS *
 565              **************************/
 566
 567             if (gmx_mm_any_lt(rsq20,rcutoff2))
 568             {
 569
 570             r20              = _mm_mul_ps(rsq20,rinv20);
 571             r20              = _mm_andnot_ps(dummy_mask,r20);
 572
 573             /* Compute parameters for interactions between i and j atoms */
 574             qq20             = _mm_mul_ps(iq2,jq0);
 575
 576             /* EWALD ELECTROSTATICS */
 577
 578             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 579             ewrt             = _mm_mul_ps(r20,ewtabscale);
 580             ewitab           = _mm_cvttps_epi32(ewrt);
 581             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 582             ewitab           = _mm_slli_epi32(ewitab,2);
 583             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 584             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 585             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 586             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 587             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 588             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 589             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 590             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
 591             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 592
 593             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 594
 595             /* Update potential sum for this i atom from the interaction with this j atom. */
 596             velec            = _mm_and_ps(velec,cutoff_mask);
 597             velec            = _mm_andnot_ps(dummy_mask,velec);
 598             velecsum         = _mm_add_ps(velecsum,velec);
 599
 600             fscal            = felec;
 601
 602             fscal            = _mm_and_ps(fscal,cutoff_mask);
 603
 604             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = _mm_mul_ps(fscal,dx20);
 608             ty               = _mm_mul_ps(fscal,dy20);
 609             tz               = _mm_mul_ps(fscal,dz20);
 610
 611             /* Update vectorial force */
 612             fix2             = _mm_add_ps(fix2,tx);
 613             fiy2             = _mm_add_ps(fiy2,ty);
 614             fiz2             = _mm_add_ps(fiz2,tz);
 615
 616             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 617             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 618             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 619             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 620             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 621
 622             }
 623
 624             /* Inner loop uses 141 flops */
 625         }
 626
 627         /* End of innermost loop */
 628
 629         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 630                                               f+i_coord_offset,fshift+i_shift_offset);
 631
 632         ggid                        = gid[iidx];
 633         /* Update potential energies */
 634         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 635
 636         /* Increment number of inner iterations */
 637         inneriter                  += j_index_end - j_index_start;
 638
 639         /* Outer loop uses 19 flops */
 640     }
 641
 642     /* Increment number of outer iterations */
 643     outeriter        += nri;
 644
 645     /* Update outer/inner flops */
 646
 647     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*141);
 648 }
 649 /*
 650  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sse4_1_single
 651  * Electrostatics interaction: Ewald
 652  * VdW interaction:            None
 653  * Geometry:                   Water3-Particle
 654  * Calculate force/pot:        Force
 655  */
 656 void
 657 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sse4_1_single
 658                     (t_nblist * gmx_restrict                nlist,
 659                      rvec * gmx_restrict                    xx,
 660                      rvec * gmx_restrict                    ff,
 661                      t_forcerec * gmx_restrict              fr,
 662                      t_mdatoms * gmx_restrict               mdatoms,
 663                      nb_kernel_data_t * gmx_restrict        kernel_data,
 664                      t_nrnb * gmx_restrict                  nrnb)
 665 {
 666     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 667      * just 0 for non-waters.
 668      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 669      * jnr indices corresponding to data put in the four positions in the SIMD register.
 670      */
 671     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 672     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 673     int              jnrA,jnrB,jnrC,jnrD;
 674     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 675     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 676     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 677     real             rcutoff_scalar;
 678     real             *shiftvec,*fshift,*x,*f;
 679     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 680     real             scratch[4*DIM];
 681     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 682     int              vdwioffset0;
 683     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 684     int              vdwioffset1;
 685     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 686     int              vdwioffset2;
 687     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 688     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 689     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 690     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 691     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 692     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 693     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 694     real             *charge;
 695     __m128i          ewitab;
 696     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 697     real             *ewtab;
 698     __m128           dummy_mask,cutoff_mask;
 699     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 700     __m128           one     = _mm_set1_ps(1.0);
 701     __m128           two     = _mm_set1_ps(2.0);
 702     x                = xx[0];
 703     f                = ff[0];
 704
 705     nri              = nlist->nri;
 706     iinr             = nlist->iinr;
 707     jindex           = nlist->jindex;
 708     jjnr             = nlist->jjnr;
 709     shiftidx         = nlist->shift;
 710     gid              = nlist->gid;
 711     shiftvec         = fr->shift_vec[0];
 712     fshift           = fr->fshift[0];
 713     facel            = _mm_set1_ps(fr->epsfac);
 714     charge           = mdatoms->chargeA;
 715
 716     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 717     ewtab            = fr->ic->tabq_coul_F;
 718     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 719     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 720
 721     /* Setup water-specific parameters */
 722     inr              = nlist->iinr[0];
 723     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 724     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 725     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 726
 727     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 728     rcutoff_scalar   = fr->rcoulomb;
 729     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 730     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 731
 732     /* Avoid stupid compiler warnings */
 733     jnrA = jnrB = jnrC = jnrD = 0;
 734     j_coord_offsetA = 0;
 735     j_coord_offsetB = 0;
 736     j_coord_offsetC = 0;
 737     j_coord_offsetD = 0;
 738
 739     outeriter        = 0;
 740     inneriter        = 0;
 741
 742     for(iidx=0;iidx<4*DIM;iidx++)
 743     {
 744         scratch[iidx] = 0.0;
 745     }
 746
 747     /* Start outer loop over neighborlists */
 748     for(iidx=0; iidx<nri; iidx++)
 749     {
 750         /* Load shift vector for this list */
 751         i_shift_offset   = DIM*shiftidx[iidx];
 752
 753         /* Load limits for loop over neighbors */
 754         j_index_start    = jindex[iidx];
 755         j_index_end      = jindex[iidx+1];
 756
 757         /* Get outer coordinate index */
 758         inr              = iinr[iidx];
 759         i_coord_offset   = DIM*inr;
 760
 761         /* Load i particle coords and add shift vector */
 762         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 763                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 764
 765         fix0             = _mm_setzero_ps();
 766         fiy0             = _mm_setzero_ps();
 767         fiz0             = _mm_setzero_ps();
 768         fix1             = _mm_setzero_ps();
 769         fiy1             = _mm_setzero_ps();
 770         fiz1             = _mm_setzero_ps();
 771         fix2             = _mm_setzero_ps();
 772         fiy2             = _mm_setzero_ps();
 773         fiz2             = _mm_setzero_ps();
 774
 775         /* Start inner kernel loop */
 776         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 777         {
 778
 779             /* Get j neighbor index, and coordinate index */
 780             jnrA             = jjnr[jidx];
 781             jnrB             = jjnr[jidx+1];
 782             jnrC             = jjnr[jidx+2];
 783             jnrD             = jjnr[jidx+3];
 784             j_coord_offsetA  = DIM*jnrA;
 785             j_coord_offsetB  = DIM*jnrB;
 786             j_coord_offsetC  = DIM*jnrC;
 787             j_coord_offsetD  = DIM*jnrD;
 788
 789             /* load j atom coordinates */
 790             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 791                                               x+j_coord_offsetC,x+j_coord_offsetD,
 792                                               &jx0,&jy0,&jz0);
 793
 794             /* Calculate displacement vector */
 795             dx00             = _mm_sub_ps(ix0,jx0);
 796             dy00             = _mm_sub_ps(iy0,jy0);
 797             dz00             = _mm_sub_ps(iz0,jz0);
 798             dx10             = _mm_sub_ps(ix1,jx0);
 799             dy10             = _mm_sub_ps(iy1,jy0);
 800             dz10             = _mm_sub_ps(iz1,jz0);
 801             dx20             = _mm_sub_ps(ix2,jx0);
 802             dy20             = _mm_sub_ps(iy2,jy0);
 803             dz20             = _mm_sub_ps(iz2,jz0);
 804
 805             /* Calculate squared distance and things based on it */
 806             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 807             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 808             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 809
 810             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 811             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 812             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 813
 814             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 815             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 816             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 817
 818             /* Load parameters for j particles */
 819             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 820                                                               charge+jnrC+0,charge+jnrD+0);
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             if (gmx_mm_any_lt(rsq00,rcutoff2))
 827             {
 828
 829             r00              = _mm_mul_ps(rsq00,rinv00);
 830
 831             /* Compute parameters for interactions between i and j atoms */
 832             qq00             = _mm_mul_ps(iq0,jq0);
 833
 834             /* EWALD ELECTROSTATICS */
 835
 836             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 837             ewrt             = _mm_mul_ps(r00,ewtabscale);
 838             ewitab           = _mm_cvttps_epi32(ewrt);
 839             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 840             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 841                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 842                                          &ewtabF,&ewtabFn);
 843             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 844             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 845
 846             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 847
 848             fscal            = felec;
 849
 850             fscal            = _mm_and_ps(fscal,cutoff_mask);
 851
 852             /* Calculate temporary vectorial force */
 853             tx               = _mm_mul_ps(fscal,dx00);
 854             ty               = _mm_mul_ps(fscal,dy00);
 855             tz               = _mm_mul_ps(fscal,dz00);
 856
 857             /* Update vectorial force */
 858             fix0             = _mm_add_ps(fix0,tx);
 859             fiy0             = _mm_add_ps(fiy0,ty);
 860             fiz0             = _mm_add_ps(fiz0,tz);
 861
 862             fjptrA             = f+j_coord_offsetA;
 863             fjptrB             = f+j_coord_offsetB;
 864             fjptrC             = f+j_coord_offsetC;
 865             fjptrD             = f+j_coord_offsetD;
 866             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 867
 868             }
 869
 870             /**************************
 871              * CALCULATE INTERACTIONS *
 872              **************************/
 873
 874             if (gmx_mm_any_lt(rsq10,rcutoff2))
 875             {
 876
 877             r10              = _mm_mul_ps(rsq10,rinv10);
 878
 879             /* Compute parameters for interactions between i and j atoms */
 880             qq10             = _mm_mul_ps(iq1,jq0);
 881
 882             /* EWALD ELECTROSTATICS */
 883
 884             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 885             ewrt             = _mm_mul_ps(r10,ewtabscale);
 886             ewitab           = _mm_cvttps_epi32(ewrt);
 887             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 888             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 889                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 890                                          &ewtabF,&ewtabFn);
 891             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 892             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 893
 894             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 895
 896             fscal            = felec;
 897
 898             fscal            = _mm_and_ps(fscal,cutoff_mask);
 899
 900             /* Calculate temporary vectorial force */
 901             tx               = _mm_mul_ps(fscal,dx10);
 902             ty               = _mm_mul_ps(fscal,dy10);
 903             tz               = _mm_mul_ps(fscal,dz10);
 904
 905             /* Update vectorial force */
 906             fix1             = _mm_add_ps(fix1,tx);
 907             fiy1             = _mm_add_ps(fiy1,ty);
 908             fiz1             = _mm_add_ps(fiz1,tz);
 909
 910             fjptrA             = f+j_coord_offsetA;
 911             fjptrB             = f+j_coord_offsetB;
 912             fjptrC             = f+j_coord_offsetC;
 913             fjptrD             = f+j_coord_offsetD;
 914             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 915
 916             }
 917
 918             /**************************
 919              * CALCULATE INTERACTIONS *
 920              **************************/
 921
 922             if (gmx_mm_any_lt(rsq20,rcutoff2))
 923             {
 924
 925             r20              = _mm_mul_ps(rsq20,rinv20);
 926
 927             /* Compute parameters for interactions between i and j atoms */
 928             qq20             = _mm_mul_ps(iq2,jq0);
 929
 930             /* EWALD ELECTROSTATICS */
 931
 932             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 933             ewrt             = _mm_mul_ps(r20,ewtabscale);
 934             ewitab           = _mm_cvttps_epi32(ewrt);
 935             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 936             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
 937                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
 938                                          &ewtabF,&ewtabFn);
 939             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
 940             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 941
 942             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 943
 944             fscal            = felec;
 945
 946             fscal            = _mm_and_ps(fscal,cutoff_mask);
 947
 948             /* Calculate temporary vectorial force */
 949             tx               = _mm_mul_ps(fscal,dx20);
 950             ty               = _mm_mul_ps(fscal,dy20);
 951             tz               = _mm_mul_ps(fscal,dz20);
 952
 953             /* Update vectorial force */
 954             fix2             = _mm_add_ps(fix2,tx);
 955             fiy2             = _mm_add_ps(fiy2,ty);
 956             fiz2             = _mm_add_ps(fiz2,tz);
 957
 958             fjptrA             = f+j_coord_offsetA;
 959             fjptrB             = f+j_coord_offsetB;
 960             fjptrC             = f+j_coord_offsetC;
 961             fjptrD             = f+j_coord_offsetD;
 962             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 963
 964             }
 965
 966             /* Inner loop uses 117 flops */
 967         }
 968
 969         if(jidx<j_index_end)
 970         {
 971
 972             /* Get j neighbor index, and coordinate index */
 973             jnrlistA         = jjnr[jidx];
 974             jnrlistB         = jjnr[jidx+1];
 975             jnrlistC         = jjnr[jidx+2];
 976             jnrlistD         = jjnr[jidx+3];
 977             /* Sign of each element will be negative for non-real atoms.
 978              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 979              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 980              */
 981             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 982             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 983             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 984             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 985             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 986             j_coord_offsetA  = DIM*jnrA;
 987             j_coord_offsetB  = DIM*jnrB;
 988             j_coord_offsetC  = DIM*jnrC;
 989             j_coord_offsetD  = DIM*jnrD;
 990
 991             /* load j atom coordinates */
 992             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 993                                               x+j_coord_offsetC,x+j_coord_offsetD,
 994                                               &jx0,&jy0,&jz0);
 995
 996             /* Calculate displacement vector */
 997             dx00             = _mm_sub_ps(ix0,jx0);
 998             dy00             = _mm_sub_ps(iy0,jy0);
 999             dz00             = _mm_sub_ps(iz0,jz0);
1000             dx10             = _mm_sub_ps(ix1,jx0);
1001             dy10             = _mm_sub_ps(iy1,jy0);
1002             dz10             = _mm_sub_ps(iz1,jz0);
1003             dx20             = _mm_sub_ps(ix2,jx0);
1004             dy20             = _mm_sub_ps(iy2,jy0);
1005             dz20             = _mm_sub_ps(iz2,jz0);
1006
1007             /* Calculate squared distance and things based on it */
1008             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1009             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1010             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1011
1012             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1013             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1014             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1015
1016             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1017             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1018             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1019
1020             /* Load parameters for j particles */
1021             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1022                                                               charge+jnrC+0,charge+jnrD+0);
1023
1024             /**************************
1025              * CALCULATE INTERACTIONS *
1026              **************************/
1027
1028             if (gmx_mm_any_lt(rsq00,rcutoff2))
1029             {
1030
1031             r00              = _mm_mul_ps(rsq00,rinv00);
1032             r00              = _mm_andnot_ps(dummy_mask,r00);
1033
1034             /* Compute parameters for interactions between i and j atoms */
1035             qq00             = _mm_mul_ps(iq0,jq0);
1036
1037             /* EWALD ELECTROSTATICS */
1038
1039             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1040             ewrt             = _mm_mul_ps(r00,ewtabscale);
1041             ewitab           = _mm_cvttps_epi32(ewrt);
1042             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1043             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1044                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1045                                          &ewtabF,&ewtabFn);
1046             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1047             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1048
1049             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1050
1051             fscal            = felec;
1052
1053             fscal            = _mm_and_ps(fscal,cutoff_mask);
1054
1055             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1056
1057             /* Calculate temporary vectorial force */
1058             tx               = _mm_mul_ps(fscal,dx00);
1059             ty               = _mm_mul_ps(fscal,dy00);
1060             tz               = _mm_mul_ps(fscal,dz00);
1061
1062             /* Update vectorial force */
1063             fix0             = _mm_add_ps(fix0,tx);
1064             fiy0             = _mm_add_ps(fiy0,ty);
1065             fiz0             = _mm_add_ps(fiz0,tz);
1066
1067             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1068             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1069             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1070             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1071             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1072
1073             }
1074
1075             /**************************
1076              * CALCULATE INTERACTIONS *
1077              **************************/
1078
1079             if (gmx_mm_any_lt(rsq10,rcutoff2))
1080             {
1081
1082             r10              = _mm_mul_ps(rsq10,rinv10);
1083             r10              = _mm_andnot_ps(dummy_mask,r10);
1084
1085             /* Compute parameters for interactions between i and j atoms */
1086             qq10             = _mm_mul_ps(iq1,jq0);
1087
1088             /* EWALD ELECTROSTATICS */
1089
1090             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1091             ewrt             = _mm_mul_ps(r10,ewtabscale);
1092             ewitab           = _mm_cvttps_epi32(ewrt);
1093             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1094             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1095                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1096                                          &ewtabF,&ewtabFn);
1097             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1098             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1099
1100             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1101
1102             fscal            = felec;
1103
1104             fscal            = _mm_and_ps(fscal,cutoff_mask);
1105
1106             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = _mm_mul_ps(fscal,dx10);
1110             ty               = _mm_mul_ps(fscal,dy10);
1111             tz               = _mm_mul_ps(fscal,dz10);
1112
1113             /* Update vectorial force */
1114             fix1             = _mm_add_ps(fix1,tx);
1115             fiy1             = _mm_add_ps(fiy1,ty);
1116             fiz1             = _mm_add_ps(fiz1,tz);
1117
1118             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1119             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1120             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1121             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1122             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1123
1124             }
1125
1126             /**************************
1127              * CALCULATE INTERACTIONS *
1128              **************************/
1129
1130             if (gmx_mm_any_lt(rsq20,rcutoff2))
1131             {
1132
1133             r20              = _mm_mul_ps(rsq20,rinv20);
1134             r20              = _mm_andnot_ps(dummy_mask,r20);
1135
1136             /* Compute parameters for interactions between i and j atoms */
1137             qq20             = _mm_mul_ps(iq2,jq0);
1138
1139             /* EWALD ELECTROSTATICS */
1140
1141             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1142             ewrt             = _mm_mul_ps(r20,ewtabscale);
1143             ewitab           = _mm_cvttps_epi32(ewrt);
1144             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1145             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1146                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1147                                          &ewtabF,&ewtabFn);
1148             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1149             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1150
1151             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1152
1153             fscal            = felec;
1154
1155             fscal            = _mm_and_ps(fscal,cutoff_mask);
1156
1157             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1158
1159             /* Calculate temporary vectorial force */
1160             tx               = _mm_mul_ps(fscal,dx20);
1161             ty               = _mm_mul_ps(fscal,dy20);
1162             tz               = _mm_mul_ps(fscal,dz20);
1163
1164             /* Update vectorial force */
1165             fix2             = _mm_add_ps(fix2,tx);
1166             fiy2             = _mm_add_ps(fiy2,ty);
1167             fiz2             = _mm_add_ps(fiz2,tz);
1168
1169             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1170             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1171             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1172             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1173             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1174
1175             }
1176
1177             /* Inner loop uses 120 flops */
1178         }
1179
1180         /* End of innermost loop */
1181
1182         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1183                                               f+i_coord_offset,fshift+i_shift_offset);
1184
1185         /* Increment number of inner iterations */
1186         inneriter                  += j_index_end - j_index_start;
1187
1188         /* Outer loop uses 18 flops */
1189     }
1190
1191     /* Increment number of outer iterations */
1192     outeriter        += nri;
1193
1194     /* Update outer/inner flops */
1195
1196     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);
1197 }