src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecEw_VdwNone_GeomP1P1_avx_256_double.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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_avx_256_double
  52  * Electrostatics interaction: Ewald
  53  * VdW interaction:            None
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_avx_256_double
  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 AVX, 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              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  82     real             scratch[4*DIM];
  83     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  84     real *           vdwioffsetptr0;
  85     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  86     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  87     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  88     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  90     real             *charge;
  91     __m128i          ewitab;
  92     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  93     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
  94     real             *ewtab;
  95     __m256d          dummy_mask,cutoff_mask;
  96     __m128           tmpmask0,tmpmask1;
  97     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  98     __m256d          one     = _mm256_set1_pd(1.0);
  99     __m256d          two     = _mm256_set1_pd(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            = _mm256_set1_pd(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113
 114     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 115     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 116     beta2            = _mm256_mul_pd(beta,beta);
 117     beta3            = _mm256_mul_pd(beta,beta2);
 118
 119     ewtab            = fr->ic->tabq_coul_FDV0;
 120     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 121     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 122
 123     /* Avoid stupid compiler warnings */
 124     jnrA = jnrB = jnrC = jnrD = 0;
 125     j_coord_offsetA = 0;
 126     j_coord_offsetB = 0;
 127     j_coord_offsetC = 0;
 128     j_coord_offsetD = 0;
 129
 130     outeriter        = 0;
 131     inneriter        = 0;
 132
 133     for(iidx=0;iidx<4*DIM;iidx++)
 134     {
 135         scratch[iidx] = 0.0;
 136     }
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 154
 155         fix0             = _mm256_setzero_pd();
 156         fiy0             = _mm256_setzero_pd();
 157         fiz0             = _mm256_setzero_pd();
 158
 159         /* Load parameters for i particles */
 160         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 161
 162         /* Reset potential sums */
 163         velecsum         = _mm256_setzero_pd();
 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_mm256_load_1rvec_4ptr_swizzle_pd(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             = _mm256_sub_pd(ix0,jx0);
 186             dy00             = _mm256_sub_pd(iy0,jy0);
 187             dz00             = _mm256_sub_pd(iz0,jz0);
 188
 189             /* Calculate squared distance and things based on it */
 190             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 191
 192             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 193
 194             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 195
 196             /* Load parameters for j particles */
 197             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 198                                                                  charge+jnrC+0,charge+jnrD+0);
 199
 200             /**************************
 201              * CALCULATE INTERACTIONS *
 202              **************************/
 203
 204             r00              = _mm256_mul_pd(rsq00,rinv00);
 205
 206             /* Compute parameters for interactions between i and j atoms */
 207             qq00             = _mm256_mul_pd(iq0,jq0);
 208
 209             /* EWALD ELECTROSTATICS */
 210
 211             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 212             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 213             ewitab           = _mm256_cvttpd_epi32(ewrt);
 214             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 215             ewitab           = _mm_slli_epi32(ewitab,2);
 216             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 217             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 218             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 219             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 220             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 221             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 222             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 223             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 224             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 225
 226             /* Update potential sum for this i atom from the interaction with this j atom. */
 227             velecsum         = _mm256_add_pd(velecsum,velec);
 228
 229             fscal            = felec;
 230
 231             /* Calculate temporary vectorial force */
 232             tx               = _mm256_mul_pd(fscal,dx00);
 233             ty               = _mm256_mul_pd(fscal,dy00);
 234             tz               = _mm256_mul_pd(fscal,dz00);
 235
 236             /* Update vectorial force */
 237             fix0             = _mm256_add_pd(fix0,tx);
 238             fiy0             = _mm256_add_pd(fiy0,ty);
 239             fiz0             = _mm256_add_pd(fiz0,tz);
 240
 241             fjptrA             = f+j_coord_offsetA;
 242             fjptrB             = f+j_coord_offsetB;
 243             fjptrC             = f+j_coord_offsetC;
 244             fjptrD             = f+j_coord_offsetD;
 245             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 246
 247             /* Inner loop uses 41 flops */
 248         }
 249
 250         if(jidx<j_index_end)
 251         {
 252
 253             /* Get j neighbor index, and coordinate index */
 254             jnrlistA         = jjnr[jidx];
 255             jnrlistB         = jjnr[jidx+1];
 256             jnrlistC         = jjnr[jidx+2];
 257             jnrlistD         = jjnr[jidx+3];
 258             /* Sign of each element will be negative for non-real atoms.
 259              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 260              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 261              */
 262             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 263
 264             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 265             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 266             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 267
 268             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 269             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 270             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 271             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 272             j_coord_offsetA  = DIM*jnrA;
 273             j_coord_offsetB  = DIM*jnrB;
 274             j_coord_offsetC  = DIM*jnrC;
 275             j_coord_offsetD  = DIM*jnrD;
 276
 277             /* load j atom coordinates */
 278             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 279                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 280                                                  &jx0,&jy0,&jz0);
 281
 282             /* Calculate displacement vector */
 283             dx00             = _mm256_sub_pd(ix0,jx0);
 284             dy00             = _mm256_sub_pd(iy0,jy0);
 285             dz00             = _mm256_sub_pd(iz0,jz0);
 286
 287             /* Calculate squared distance and things based on it */
 288             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 289
 290             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 291
 292             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 293
 294             /* Load parameters for j particles */
 295             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 296                                                                  charge+jnrC+0,charge+jnrD+0);
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             r00              = _mm256_mul_pd(rsq00,rinv00);
 303             r00              = _mm256_andnot_pd(dummy_mask,r00);
 304
 305             /* Compute parameters for interactions between i and j atoms */
 306             qq00             = _mm256_mul_pd(iq0,jq0);
 307
 308             /* EWALD ELECTROSTATICS */
 309
 310             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 311             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 312             ewitab           = _mm256_cvttpd_epi32(ewrt);
 313             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 314             ewitab           = _mm_slli_epi32(ewitab,2);
 315             ewtabF           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 316             ewtabD           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 317             ewtabV           = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
 318             ewtabFn          = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
 319             GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
 320             felec            = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
 321             velec            = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
 322             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
 323             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 324
 325             /* Update potential sum for this i atom from the interaction with this j atom. */
 326             velec            = _mm256_andnot_pd(dummy_mask,velec);
 327             velecsum         = _mm256_add_pd(velecsum,velec);
 328
 329             fscal            = felec;
 330
 331             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 332
 333             /* Calculate temporary vectorial force */
 334             tx               = _mm256_mul_pd(fscal,dx00);
 335             ty               = _mm256_mul_pd(fscal,dy00);
 336             tz               = _mm256_mul_pd(fscal,dz00);
 337
 338             /* Update vectorial force */
 339             fix0             = _mm256_add_pd(fix0,tx);
 340             fiy0             = _mm256_add_pd(fiy0,ty);
 341             fiz0             = _mm256_add_pd(fiz0,tz);
 342
 343             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 344             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 345             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 346             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 347             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 348
 349             /* Inner loop uses 42 flops */
 350         }
 351
 352         /* End of innermost loop */
 353
 354         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 355                                                  f+i_coord_offset,fshift+i_shift_offset);
 356
 357         ggid                        = gid[iidx];
 358         /* Update potential energies */
 359         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 360
 361         /* Increment number of inner iterations */
 362         inneriter                  += j_index_end - j_index_start;
 363
 364         /* Outer loop uses 8 flops */
 365     }
 366
 367     /* Increment number of outer iterations */
 368     outeriter        += nri;
 369
 370     /* Update outer/inner flops */
 371
 372     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*42);
 373 }
 374 /*
 375  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomP1P1_F_avx_256_double
 376  * Electrostatics interaction: Ewald
 377  * VdW interaction:            None
 378  * Geometry:                   Particle-Particle
 379  * Calculate force/pot:        Force
 380  */
 381 void
 382 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_avx_256_double
 383                     (t_nblist                    * gmx_restrict       nlist,
 384                      rvec                        * gmx_restrict          xx,
 385                      rvec                        * gmx_restrict          ff,
 386                      t_forcerec                  * gmx_restrict          fr,
 387                      t_mdatoms                   * gmx_restrict     mdatoms,
 388                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 389                      t_nrnb                      * gmx_restrict        nrnb)
 390 {
 391     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 392      * just 0 for non-waters.
 393      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 394      * jnr indices corresponding to data put in the four positions in the SIMD register.
 395      */
 396     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 397     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 398     int              jnrA,jnrB,jnrC,jnrD;
 399     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 400     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 401     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 402     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 403     real             rcutoff_scalar;
 404     real             *shiftvec,*fshift,*x,*f;
 405     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 406     real             scratch[4*DIM];
 407     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 408     real *           vdwioffsetptr0;
 409     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 410     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 411     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 412     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 413     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 414     real             *charge;
 415     __m128i          ewitab;
 416     __m256d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 417     __m256d          beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 418     real             *ewtab;
 419     __m256d          dummy_mask,cutoff_mask;
 420     __m128           tmpmask0,tmpmask1;
 421     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 422     __m256d          one     = _mm256_set1_pd(1.0);
 423     __m256d          two     = _mm256_set1_pd(2.0);
 424     x                = xx[0];
 425     f                = ff[0];
 426
 427     nri              = nlist->nri;
 428     iinr             = nlist->iinr;
 429     jindex           = nlist->jindex;
 430     jjnr             = nlist->jjnr;
 431     shiftidx         = nlist->shift;
 432     gid              = nlist->gid;
 433     shiftvec         = fr->shift_vec[0];
 434     fshift           = fr->fshift[0];
 435     facel            = _mm256_set1_pd(fr->epsfac);
 436     charge           = mdatoms->chargeA;
 437
 438     sh_ewald         = _mm256_set1_pd(fr->ic->sh_ewald);
 439     beta             = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
 440     beta2            = _mm256_mul_pd(beta,beta);
 441     beta3            = _mm256_mul_pd(beta,beta2);
 442
 443     ewtab            = fr->ic->tabq_coul_F;
 444     ewtabscale       = _mm256_set1_pd(fr->ic->tabq_scale);
 445     ewtabhalfspace   = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
 446
 447     /* Avoid stupid compiler warnings */
 448     jnrA = jnrB = jnrC = jnrD = 0;
 449     j_coord_offsetA = 0;
 450     j_coord_offsetB = 0;
 451     j_coord_offsetC = 0;
 452     j_coord_offsetD = 0;
 453
 454     outeriter        = 0;
 455     inneriter        = 0;
 456
 457     for(iidx=0;iidx<4*DIM;iidx++)
 458     {
 459         scratch[iidx] = 0.0;
 460     }
 461
 462     /* Start outer loop over neighborlists */
 463     for(iidx=0; iidx<nri; iidx++)
 464     {
 465         /* Load shift vector for this list */
 466         i_shift_offset   = DIM*shiftidx[iidx];
 467
 468         /* Load limits for loop over neighbors */
 469         j_index_start    = jindex[iidx];
 470         j_index_end      = jindex[iidx+1];
 471
 472         /* Get outer coordinate index */
 473         inr              = iinr[iidx];
 474         i_coord_offset   = DIM*inr;
 475
 476         /* Load i particle coords and add shift vector */
 477         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 478
 479         fix0             = _mm256_setzero_pd();
 480         fiy0             = _mm256_setzero_pd();
 481         fiz0             = _mm256_setzero_pd();
 482
 483         /* Load parameters for i particles */
 484         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 485
 486         /* Start inner kernel loop */
 487         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 488         {
 489
 490             /* Get j neighbor index, and coordinate index */
 491             jnrA             = jjnr[jidx];
 492             jnrB             = jjnr[jidx+1];
 493             jnrC             = jjnr[jidx+2];
 494             jnrD             = jjnr[jidx+3];
 495             j_coord_offsetA  = DIM*jnrA;
 496             j_coord_offsetB  = DIM*jnrB;
 497             j_coord_offsetC  = DIM*jnrC;
 498             j_coord_offsetD  = DIM*jnrD;
 499
 500             /* load j atom coordinates */
 501             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 502                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 503                                                  &jx0,&jy0,&jz0);
 504
 505             /* Calculate displacement vector */
 506             dx00             = _mm256_sub_pd(ix0,jx0);
 507             dy00             = _mm256_sub_pd(iy0,jy0);
 508             dz00             = _mm256_sub_pd(iz0,jz0);
 509
 510             /* Calculate squared distance and things based on it */
 511             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 512
 513             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 514
 515             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 516
 517             /* Load parameters for j particles */
 518             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 519                                                                  charge+jnrC+0,charge+jnrD+0);
 520
 521             /**************************
 522              * CALCULATE INTERACTIONS *
 523              **************************/
 524
 525             r00              = _mm256_mul_pd(rsq00,rinv00);
 526
 527             /* Compute parameters for interactions between i and j atoms */
 528             qq00             = _mm256_mul_pd(iq0,jq0);
 529
 530             /* EWALD ELECTROSTATICS */
 531
 532             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 533             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 534             ewitab           = _mm256_cvttpd_epi32(ewrt);
 535             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 536             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 537                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 538                                             &ewtabF,&ewtabFn);
 539             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 540             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 541
 542             fscal            = felec;
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = _mm256_mul_pd(fscal,dx00);
 546             ty               = _mm256_mul_pd(fscal,dy00);
 547             tz               = _mm256_mul_pd(fscal,dz00);
 548
 549             /* Update vectorial force */
 550             fix0             = _mm256_add_pd(fix0,tx);
 551             fiy0             = _mm256_add_pd(fiy0,ty);
 552             fiz0             = _mm256_add_pd(fiz0,tz);
 553
 554             fjptrA             = f+j_coord_offsetA;
 555             fjptrB             = f+j_coord_offsetB;
 556             fjptrC             = f+j_coord_offsetC;
 557             fjptrD             = f+j_coord_offsetD;
 558             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 559
 560             /* Inner loop uses 36 flops */
 561         }
 562
 563         if(jidx<j_index_end)
 564         {
 565
 566             /* Get j neighbor index, and coordinate index */
 567             jnrlistA         = jjnr[jidx];
 568             jnrlistB         = jjnr[jidx+1];
 569             jnrlistC         = jjnr[jidx+2];
 570             jnrlistD         = jjnr[jidx+3];
 571             /* Sign of each element will be negative for non-real atoms.
 572              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 573              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 574              */
 575             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 576
 577             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 578             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 579             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 580
 581             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 582             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 583             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 584             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 585             j_coord_offsetA  = DIM*jnrA;
 586             j_coord_offsetB  = DIM*jnrB;
 587             j_coord_offsetC  = DIM*jnrC;
 588             j_coord_offsetD  = DIM*jnrD;
 589
 590             /* load j atom coordinates */
 591             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 592                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 593                                                  &jx0,&jy0,&jz0);
 594
 595             /* Calculate displacement vector */
 596             dx00             = _mm256_sub_pd(ix0,jx0);
 597             dy00             = _mm256_sub_pd(iy0,jy0);
 598             dz00             = _mm256_sub_pd(iz0,jz0);
 599
 600             /* Calculate squared distance and things based on it */
 601             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 602
 603             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 604
 605             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 606
 607             /* Load parameters for j particles */
 608             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 609                                                                  charge+jnrC+0,charge+jnrD+0);
 610
 611             /**************************
 612              * CALCULATE INTERACTIONS *
 613              **************************/
 614
 615             r00              = _mm256_mul_pd(rsq00,rinv00);
 616             r00              = _mm256_andnot_pd(dummy_mask,r00);
 617
 618             /* Compute parameters for interactions between i and j atoms */
 619             qq00             = _mm256_mul_pd(iq0,jq0);
 620
 621             /* EWALD ELECTROSTATICS */
 622
 623             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 624             ewrt             = _mm256_mul_pd(r00,ewtabscale);
 625             ewitab           = _mm256_cvttpd_epi32(ewrt);
 626             eweps            = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
 627             gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
 628                                             ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
 629                                             &ewtabF,&ewtabFn);
 630             felec            = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
 631             felec            = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
 632
 633             fscal            = felec;
 634
 635             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 636
 637             /* Calculate temporary vectorial force */
 638             tx               = _mm256_mul_pd(fscal,dx00);
 639             ty               = _mm256_mul_pd(fscal,dy00);
 640             tz               = _mm256_mul_pd(fscal,dz00);
 641
 642             /* Update vectorial force */
 643             fix0             = _mm256_add_pd(fix0,tx);
 644             fiy0             = _mm256_add_pd(fiy0,ty);
 645             fiz0             = _mm256_add_pd(fiz0,tz);
 646
 647             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 648             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 649             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 650             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 651             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 652
 653             /* Inner loop uses 37 flops */
 654         }
 655
 656         /* End of innermost loop */
 657
 658         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 659                                                  f+i_coord_offset,fshift+i_shift_offset);
 660
 661         /* Increment number of inner iterations */
 662         inneriter                  += j_index_end - j_index_start;
 663
 664         /* Outer loop uses 7 flops */
 665     }
 666
 667     /* Increment number of outer iterations */
 668     outeriter        += nri;
 669
 670     /* Update outer/inner flops */
 671
 672     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*37);
 673 }