src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCSTab_VdwNone_GeomP1P1_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_avx_128_fma_single
  54  * Electrostatics interaction: CubicSplineTable
  55  * VdW interaction:            None
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_avx_128_fma_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  88     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     __m128i          vfitab;
  93     __m128i          ifour       = _mm_set1_epi32(4);
  94     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
  95     real             *vftab;
  96     __m128           dummy_mask,cutoff_mask;
  97     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  98     __m128           one     = _mm_set1_ps(1.0);
  99     __m128           two     = _mm_set1_ps(2.0);
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = _mm_set1_ps(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113
 114     vftab            = kernel_data->table_elec->data;
 115     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
 116
 117     /* Avoid stupid compiler warnings */
 118     jnrA = jnrB = jnrC = jnrD = 0;
 119     j_coord_offsetA = 0;
 120     j_coord_offsetB = 0;
 121     j_coord_offsetC = 0;
 122     j_coord_offsetD = 0;
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     for(iidx=0;iidx<4*DIM;iidx++)
 128     {
 129         scratch[iidx] = 0.0;
 130     }
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137
 138         /* Load limits for loop over neighbors */
 139         j_index_start    = jindex[iidx];
 140         j_index_end      = jindex[iidx+1];
 141
 142         /* Get outer coordinate index */
 143         inr              = iinr[iidx];
 144         i_coord_offset   = DIM*inr;
 145
 146         /* Load i particle coords and add shift vector */
 147         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 148
 149         fix0             = _mm_setzero_ps();
 150         fiy0             = _mm_setzero_ps();
 151         fiz0             = _mm_setzero_ps();
 152
 153         /* Load parameters for i particles */
 154         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 155
 156         /* Reset potential sums */
 157         velecsum         = _mm_setzero_ps();
 158
 159         /* Start inner kernel loop */
 160         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 161         {
 162
 163             /* Get j neighbor index, and coordinate index */
 164             jnrA             = jjnr[jidx];
 165             jnrB             = jjnr[jidx+1];
 166             jnrC             = jjnr[jidx+2];
 167             jnrD             = jjnr[jidx+3];
 168             j_coord_offsetA  = DIM*jnrA;
 169             j_coord_offsetB  = DIM*jnrB;
 170             j_coord_offsetC  = DIM*jnrC;
 171             j_coord_offsetD  = DIM*jnrD;
 172
 173             /* load j atom coordinates */
 174             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 175                                               x+j_coord_offsetC,x+j_coord_offsetD,
 176                                               &jx0,&jy0,&jz0);
 177
 178             /* Calculate displacement vector */
 179             dx00             = _mm_sub_ps(ix0,jx0);
 180             dy00             = _mm_sub_ps(iy0,jy0);
 181             dz00             = _mm_sub_ps(iz0,jz0);
 182
 183             /* Calculate squared distance and things based on it */
 184             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 185
 186             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 187
 188             /* Load parameters for j particles */
 189             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 190                                                               charge+jnrC+0,charge+jnrD+0);
 191
 192             /**************************
 193              * CALCULATE INTERACTIONS *
 194              **************************/
 195
 196             r00              = _mm_mul_ps(rsq00,rinv00);
 197
 198             /* Compute parameters for interactions between i and j atoms */
 199             qq00             = _mm_mul_ps(iq0,jq0);
 200
 201             /* Calculate table index by multiplying r with table scale and truncate to integer */
 202             rt               = _mm_mul_ps(r00,vftabscale);
 203             vfitab           = _mm_cvttps_epi32(rt);
 204 #ifdef __XOP__
 205             vfeps            = _mm_frcz_ps(rt);
 206 #else
 207             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 208 #endif
 209             twovfeps         = _mm_add_ps(vfeps,vfeps);
 210             vfitab           = _mm_slli_epi32(vfitab,2);
 211
 212             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 213             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 214             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 215             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 216             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 217             _MM_TRANSPOSE4_PS(Y,F,G,H);
 218             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 219             VV               = _mm_macc_ps(vfeps,Fp,Y);
 220             velec            = _mm_mul_ps(qq00,VV);
 221             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 222             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 223
 224             /* Update potential sum for this i atom from the interaction with this j atom. */
 225             velecsum         = _mm_add_ps(velecsum,velec);
 226
 227             fscal            = felec;
 228
 229              /* Update vectorial force */
 230             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 231             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 232             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 233
 234             fjptrA             = f+j_coord_offsetA;
 235             fjptrB             = f+j_coord_offsetB;
 236             fjptrC             = f+j_coord_offsetC;
 237             fjptrD             = f+j_coord_offsetD;
 238             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 239                                                    _mm_mul_ps(dx00,fscal),
 240                                                    _mm_mul_ps(dy00,fscal),
 241                                                    _mm_mul_ps(dz00,fscal));
 242
 243             /* Inner loop uses 46 flops */
 244         }
 245
 246         if(jidx<j_index_end)
 247         {
 248
 249             /* Get j neighbor index, and coordinate index */
 250             jnrlistA         = jjnr[jidx];
 251             jnrlistB         = jjnr[jidx+1];
 252             jnrlistC         = jjnr[jidx+2];
 253             jnrlistD         = jjnr[jidx+3];
 254             /* Sign of each element will be negative for non-real atoms.
 255              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 256              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 257              */
 258             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 259             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 260             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 261             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 262             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 263             j_coord_offsetA  = DIM*jnrA;
 264             j_coord_offsetB  = DIM*jnrB;
 265             j_coord_offsetC  = DIM*jnrC;
 266             j_coord_offsetD  = DIM*jnrD;
 267
 268             /* load j atom coordinates */
 269             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 270                                               x+j_coord_offsetC,x+j_coord_offsetD,
 271                                               &jx0,&jy0,&jz0);
 272
 273             /* Calculate displacement vector */
 274             dx00             = _mm_sub_ps(ix0,jx0);
 275             dy00             = _mm_sub_ps(iy0,jy0);
 276             dz00             = _mm_sub_ps(iz0,jz0);
 277
 278             /* Calculate squared distance and things based on it */
 279             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 280
 281             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 282
 283             /* Load parameters for j particles */
 284             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 285                                                               charge+jnrC+0,charge+jnrD+0);
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             r00              = _mm_mul_ps(rsq00,rinv00);
 292             r00              = _mm_andnot_ps(dummy_mask,r00);
 293
 294             /* Compute parameters for interactions between i and j atoms */
 295             qq00             = _mm_mul_ps(iq0,jq0);
 296
 297             /* Calculate table index by multiplying r with table scale and truncate to integer */
 298             rt               = _mm_mul_ps(r00,vftabscale);
 299             vfitab           = _mm_cvttps_epi32(rt);
 300 #ifdef __XOP__
 301             vfeps            = _mm_frcz_ps(rt);
 302 #else
 303             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 304 #endif
 305             twovfeps         = _mm_add_ps(vfeps,vfeps);
 306             vfitab           = _mm_slli_epi32(vfitab,2);
 307
 308             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 309             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 310             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 311             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 312             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 313             _MM_TRANSPOSE4_PS(Y,F,G,H);
 314             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 315             VV               = _mm_macc_ps(vfeps,Fp,Y);
 316             velec            = _mm_mul_ps(qq00,VV);
 317             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 318             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velec            = _mm_andnot_ps(dummy_mask,velec);
 322             velecsum         = _mm_add_ps(velecsum,velec);
 323
 324             fscal            = felec;
 325
 326             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 327
 328              /* Update vectorial force */
 329             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 330             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 331             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 332
 333             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 334             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 335             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 336             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 337             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 338                                                    _mm_mul_ps(dx00,fscal),
 339                                                    _mm_mul_ps(dy00,fscal),
 340                                                    _mm_mul_ps(dz00,fscal));
 341
 342             /* Inner loop uses 47 flops */
 343         }
 344
 345         /* End of innermost loop */
 346
 347         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 348                                               f+i_coord_offset,fshift+i_shift_offset);
 349
 350         ggid                        = gid[iidx];
 351         /* Update potential energies */
 352         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 353
 354         /* Increment number of inner iterations */
 355         inneriter                  += j_index_end - j_index_start;
 356
 357         /* Outer loop uses 8 flops */
 358     }
 359
 360     /* Increment number of outer iterations */
 361     outeriter        += nri;
 362
 363     /* Update outer/inner flops */
 364
 365     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*47);
 366 }
 367 /*
 368  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_128_fma_single
 369  * Electrostatics interaction: CubicSplineTable
 370  * VdW interaction:            None
 371  * Geometry:                   Particle-Particle
 372  * Calculate force/pot:        Force
 373  */
 374 void
 375 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_avx_128_fma_single
 376                     (t_nblist                    * gmx_restrict       nlist,
 377                      rvec                        * gmx_restrict          xx,
 378                      rvec                        * gmx_restrict          ff,
 379                      t_forcerec                  * gmx_restrict          fr,
 380                      t_mdatoms                   * gmx_restrict     mdatoms,
 381                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 382                      t_nrnb                      * gmx_restrict        nrnb)
 383 {
 384     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 385      * just 0 for non-waters.
 386      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 387      * jnr indices corresponding to data put in the four positions in the SIMD register.
 388      */
 389     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 390     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 391     int              jnrA,jnrB,jnrC,jnrD;
 392     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 393     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 394     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 395     real             rcutoff_scalar;
 396     real             *shiftvec,*fshift,*x,*f;
 397     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 398     real             scratch[4*DIM];
 399     __m128           fscal,rcutoff,rcutoff2,jidxall;
 400     int              vdwioffset0;
 401     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 402     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 403     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 404     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 405     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 406     real             *charge;
 407     __m128i          vfitab;
 408     __m128i          ifour       = _mm_set1_epi32(4);
 409     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 410     real             *vftab;
 411     __m128           dummy_mask,cutoff_mask;
 412     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 413     __m128           one     = _mm_set1_ps(1.0);
 414     __m128           two     = _mm_set1_ps(2.0);
 415     x                = xx[0];
 416     f                = ff[0];
 417
 418     nri              = nlist->nri;
 419     iinr             = nlist->iinr;
 420     jindex           = nlist->jindex;
 421     jjnr             = nlist->jjnr;
 422     shiftidx         = nlist->shift;
 423     gid              = nlist->gid;
 424     shiftvec         = fr->shift_vec[0];
 425     fshift           = fr->fshift[0];
 426     facel            = _mm_set1_ps(fr->epsfac);
 427     charge           = mdatoms->chargeA;
 428
 429     vftab            = kernel_data->table_elec->data;
 430     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
 431
 432     /* Avoid stupid compiler warnings */
 433     jnrA = jnrB = jnrC = jnrD = 0;
 434     j_coord_offsetA = 0;
 435     j_coord_offsetB = 0;
 436     j_coord_offsetC = 0;
 437     j_coord_offsetD = 0;
 438
 439     outeriter        = 0;
 440     inneriter        = 0;
 441
 442     for(iidx=0;iidx<4*DIM;iidx++)
 443     {
 444         scratch[iidx] = 0.0;
 445     }
 446
 447     /* Start outer loop over neighborlists */
 448     for(iidx=0; iidx<nri; iidx++)
 449     {
 450         /* Load shift vector for this list */
 451         i_shift_offset   = DIM*shiftidx[iidx];
 452
 453         /* Load limits for loop over neighbors */
 454         j_index_start    = jindex[iidx];
 455         j_index_end      = jindex[iidx+1];
 456
 457         /* Get outer coordinate index */
 458         inr              = iinr[iidx];
 459         i_coord_offset   = DIM*inr;
 460
 461         /* Load i particle coords and add shift vector */
 462         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 463
 464         fix0             = _mm_setzero_ps();
 465         fiy0             = _mm_setzero_ps();
 466         fiz0             = _mm_setzero_ps();
 467
 468         /* Load parameters for i particles */
 469         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 470
 471         /* Start inner kernel loop */
 472         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 473         {
 474
 475             /* Get j neighbor index, and coordinate index */
 476             jnrA             = jjnr[jidx];
 477             jnrB             = jjnr[jidx+1];
 478             jnrC             = jjnr[jidx+2];
 479             jnrD             = jjnr[jidx+3];
 480             j_coord_offsetA  = DIM*jnrA;
 481             j_coord_offsetB  = DIM*jnrB;
 482             j_coord_offsetC  = DIM*jnrC;
 483             j_coord_offsetD  = DIM*jnrD;
 484
 485             /* load j atom coordinates */
 486             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 487                                               x+j_coord_offsetC,x+j_coord_offsetD,
 488                                               &jx0,&jy0,&jz0);
 489
 490             /* Calculate displacement vector */
 491             dx00             = _mm_sub_ps(ix0,jx0);
 492             dy00             = _mm_sub_ps(iy0,jy0);
 493             dz00             = _mm_sub_ps(iz0,jz0);
 494
 495             /* Calculate squared distance and things based on it */
 496             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 497
 498             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 499
 500             /* Load parameters for j particles */
 501             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 502                                                               charge+jnrC+0,charge+jnrD+0);
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             r00              = _mm_mul_ps(rsq00,rinv00);
 509
 510             /* Compute parameters for interactions between i and j atoms */
 511             qq00             = _mm_mul_ps(iq0,jq0);
 512
 513             /* Calculate table index by multiplying r with table scale and truncate to integer */
 514             rt               = _mm_mul_ps(r00,vftabscale);
 515             vfitab           = _mm_cvttps_epi32(rt);
 516 #ifdef __XOP__
 517             vfeps            = _mm_frcz_ps(rt);
 518 #else
 519             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 520 #endif
 521             twovfeps         = _mm_add_ps(vfeps,vfeps);
 522             vfitab           = _mm_slli_epi32(vfitab,2);
 523
 524             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 525             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 526             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 527             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 528             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 529             _MM_TRANSPOSE4_PS(Y,F,G,H);
 530             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 531             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 532             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 533
 534             fscal            = felec;
 535
 536              /* Update vectorial force */
 537             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 538             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 539             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 540
 541             fjptrA             = f+j_coord_offsetA;
 542             fjptrB             = f+j_coord_offsetB;
 543             fjptrC             = f+j_coord_offsetC;
 544             fjptrD             = f+j_coord_offsetD;
 545             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 546                                                    _mm_mul_ps(dx00,fscal),
 547                                                    _mm_mul_ps(dy00,fscal),
 548                                                    _mm_mul_ps(dz00,fscal));
 549
 550             /* Inner loop uses 42 flops */
 551         }
 552
 553         if(jidx<j_index_end)
 554         {
 555
 556             /* Get j neighbor index, and coordinate index */
 557             jnrlistA         = jjnr[jidx];
 558             jnrlistB         = jjnr[jidx+1];
 559             jnrlistC         = jjnr[jidx+2];
 560             jnrlistD         = jjnr[jidx+3];
 561             /* Sign of each element will be negative for non-real atoms.
 562              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 563              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 564              */
 565             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 566             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 567             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 568             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 569             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 570             j_coord_offsetA  = DIM*jnrA;
 571             j_coord_offsetB  = DIM*jnrB;
 572             j_coord_offsetC  = DIM*jnrC;
 573             j_coord_offsetD  = DIM*jnrD;
 574
 575             /* load j atom coordinates */
 576             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 577                                               x+j_coord_offsetC,x+j_coord_offsetD,
 578                                               &jx0,&jy0,&jz0);
 579
 580             /* Calculate displacement vector */
 581             dx00             = _mm_sub_ps(ix0,jx0);
 582             dy00             = _mm_sub_ps(iy0,jy0);
 583             dz00             = _mm_sub_ps(iz0,jz0);
 584
 585             /* Calculate squared distance and things based on it */
 586             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 587
 588             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 589
 590             /* Load parameters for j particles */
 591             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 592                                                               charge+jnrC+0,charge+jnrD+0);
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             r00              = _mm_mul_ps(rsq00,rinv00);
 599             r00              = _mm_andnot_ps(dummy_mask,r00);
 600
 601             /* Compute parameters for interactions between i and j atoms */
 602             qq00             = _mm_mul_ps(iq0,jq0);
 603
 604             /* Calculate table index by multiplying r with table scale and truncate to integer */
 605             rt               = _mm_mul_ps(r00,vftabscale);
 606             vfitab           = _mm_cvttps_epi32(rt);
 607 #ifdef __XOP__
 608             vfeps            = _mm_frcz_ps(rt);
 609 #else
 610             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 611 #endif
 612             twovfeps         = _mm_add_ps(vfeps,vfeps);
 613             vfitab           = _mm_slli_epi32(vfitab,2);
 614
 615             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 616             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 617             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 618             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 619             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 620             _MM_TRANSPOSE4_PS(Y,F,G,H);
 621             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 622             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 623             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 624
 625             fscal            = felec;
 626
 627             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 628
 629              /* Update vectorial force */
 630             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 631             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 632             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 633
 634             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 635             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 636             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 637             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 638             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 639                                                    _mm_mul_ps(dx00,fscal),
 640                                                    _mm_mul_ps(dy00,fscal),
 641                                                    _mm_mul_ps(dz00,fscal));
 642
 643             /* Inner loop uses 43 flops */
 644         }
 645
 646         /* End of innermost loop */
 647
 648         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 649                                               f+i_coord_offset,fshift+i_shift_offset);
 650
 651         /* Increment number of inner iterations */
 652         inneriter                  += j_index_end - j_index_start;
 653
 654         /* Outer loop uses 7 flops */
 655     }
 656
 657     /* Increment number of outer iterations */
 658     outeriter        += nri;
 659
 660     /* Update outer/inner flops */
 661
 662     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*43);
 663 }