src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_outer.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, 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
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   8  *
   9  * GROMACS is free software; you can redistribute it and/or
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  11  * as published by the Free Software Foundation; either version 2.1
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  35
  36
  37 {
  38     using namespace gmx;
  39     const nbnxn_cj_t   *l_cj;
  40     const real         *q;
  41     const real         *shiftvec;
  42     const real         *x;
  43     real                facel;
  44     int                 ci, ci_sh;
  45     int                 ish, ish3;
  46     gmx_bool            do_LJ, half_LJ, do_coul;
  47     int                 cjind0, cjind1, cjind;
  48
  49 #ifdef ENERGY_GROUPS
  50     int         Vstride_i;
  51     int         egps_ishift, egps_imask;
  52     int         egps_jshift, egps_jmask, egps_jstride;
  53     int         egps_i;
  54     real       *vvdwtp[UNROLLI];
  55     real       *vctp[UNROLLI];
  56 #endif
  57
  58     SimdReal  shX_S;
  59     SimdReal  shY_S;
  60     SimdReal  shZ_S;
  61     SimdReal  ix_S0, iy_S0, iz_S0;
  62     SimdReal  ix_S2, iy_S2, iz_S2;
  63     SimdReal  fix_S0, fiy_S0, fiz_S0;
  64     SimdReal  fix_S2, fiy_S2, fiz_S2;
  65
  66     SimdReal  diagonal_jmi_S;
  67 #if UNROLLI == UNROLLJ
  68     SimdBool  diagonal_mask_S0, diagonal_mask_S2;
  69 #else
  70     SimdBool  diagonal_mask0_S0, diagonal_mask0_S2;
  71     SimdBool  diagonal_mask1_S0, diagonal_mask1_S2;
  72 #endif
  73
  74     unsigned            *exclusion_filter;
  75     SimdBitMask          filter_S0, filter_S2;
  76
  77     SimdReal             zero_S(0.0);
  78
  79     SimdReal             one_S(1.0);
  80     SimdReal             iq_S0 = setZero();
  81     SimdReal             iq_S2 = setZero();
  82
  83 #ifdef CALC_COUL_RF
  84     SimdReal      mrc_3_S;
  85 #ifdef CALC_ENERGIES
  86     SimdReal      hrc_3_S, moh_rc_S;
  87 #endif
  88 #endif
  89
  90 #ifdef CALC_COUL_TAB
  91     /* Coulomb table variables */
  92     SimdReal          invtsp_S;
  93     const real       *tab_coul_F;
  94 #if defined CALC_ENERGIES && !defined TAB_FDV0
  95     const real       *tab_coul_V;
  96 #endif
  97
  98 #ifdef CALC_ENERGIES
  99     SimdReal   mhalfsp_S;
 100 #endif
 101 #endif
 102
 103 #ifdef CALC_COUL_EWALD
 104     SimdReal beta2_S, beta_S;
 105 #endif
 106
 107 #if defined CALC_ENERGIES && (defined CALC_COUL_EWALD || defined CALC_COUL_TAB)
 108     SimdReal  sh_ewald_S;
 109 #endif
 110
 111 #if defined LJ_CUT && defined CALC_ENERGIES
 112     SimdReal   p6_cpot_S, p12_cpot_S;
 113 #endif
 114 #ifdef LJ_POT_SWITCH
 115     SimdReal   rswitch_S;
 116     SimdReal   swV3_S, swV4_S, swV5_S;
 117     SimdReal   swF2_S, swF3_S, swF4_S;
 118 #endif
 119 #ifdef LJ_FORCE_SWITCH
 120     SimdReal   rswitch_S;
 121     SimdReal   p6_fc2_S, p6_fc3_S;
 122     SimdReal   p12_fc2_S, p12_fc3_S;
 123 #ifdef CALC_ENERGIES
 124     SimdReal   p6_vc3_S, p6_vc4_S;
 125     SimdReal   p12_vc3_S, p12_vc4_S;
 126     SimdReal   p6_6cpot_S, p12_12cpot_S;
 127 #endif
 128 #endif
 129 #ifdef LJ_EWALD_GEOM
 130     real              lj_ewaldcoeff2, lj_ewaldcoeff6_6;
 131     SimdReal          mone_S, half_S, lje_c2_S, lje_c6_6_S;
 132 #endif
 133
 134 #ifdef LJ_COMB_LB
 135     const real       *ljc;
 136
 137     SimdReal          hsig_i_S0, seps_i_S0;
 138     SimdReal          hsig_i_S2, seps_i_S2;
 139 #else
 140 #ifdef FIX_LJ_C
 141     alignas(GMX_SIMD_ALIGNMENT) real  pvdw_c6[2*UNROLLI*UNROLLJ];
 142     real  *pvdw_c12 = pvdw_c6 + UNROLLI*UNROLLJ;
 143 #endif
 144
 145 #if defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
 146     const real       *ljc;
 147 #endif
 148 #endif /* LJ_COMB_LB */
 149
 150     SimdReal  minRsq_S;
 151     SimdReal  rc2_S;
 152 #ifdef VDW_CUTOFF_CHECK
 153     SimdReal  rcvdw2_S;
 154 #endif
 155
 156     int ninner;
 157
 158 #ifdef COUNT_PAIRS
 159     int npair = 0;
 160 #endif
 161
 162 #if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM
 163     ljc = nbat->lj_comb;
 164 #endif
 165 #if !(defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined FIX_LJ_C)
 166     /* No combination rule used */
 167     real      *nbfp_ptr = nbat->nbfp_aligned;
 168     const int *type     = nbat->type;
 169 #endif
 170
 171     /* Load j-i for the first i */
 172     diagonal_jmi_S    = load<SimdReal>(nbat->simd_2xnn_diagonal_j_minus_i);
 173     /* Generate all the diagonal masks as comparison results */
 174 #if UNROLLI == UNROLLJ
 175     diagonal_mask_S0  = (zero_S < diagonal_jmi_S);
 176     diagonal_jmi_S    = diagonal_jmi_S - one_S;
 177     diagonal_jmi_S    = diagonal_jmi_S - one_S;
 178     diagonal_mask_S2  = (zero_S < diagonal_jmi_S);
 179 #else
 180 #if 2*UNROLLI == UNROLLJ
 181     diagonal_mask0_S0 = (zero_S < diagonal_jmi_S);
 182     diagonal_jmi_S    = diagonal_jmi_S - one_S;
 183     diagonal_jmi_S    = diagonal_jmi_S - one_S;
 184     diagonal_mask0_S2 = (zero_S < diagonal_jmi_S);
 185     diagonal_jmi_S    = diagonal_jmi_S - one_S;
 186     diagonal_jmi_S    = diagonal_jmi_S - one_S;
 187     diagonal_mask1_S0 = (zero_S < diagonal_jmi_S);
 188     diagonal_jmi_S    = diagonal_jmi_S - one_S;
 189     diagonal_jmi_S    = diagonal_jmi_S - one_S;
 190     diagonal_mask1_S2 = (zero_S < diagonal_jmi_S);
 191 #endif
 192 #endif
 193
 194     /* Load masks for topology exclusion masking. filter_stride is
 195        static const, so the conditional will be optimized away. */
 196 #if GMX_DOUBLE && !GMX_SIMD_HAVE_INT32_LOGICAL
 197     exclusion_filter = nbat->simd_exclusion_filter64;
 198 #else
 199     exclusion_filter = nbat->simd_exclusion_filter;
 200 #endif
 201
 202     /* Here we cast the exclusion filters from unsigned * to int * or real *.
 203      * Since we only check bits, the actual value they represent does not
 204      * matter, as long as both filter and mask data are treated the same way.
 205      */
 206 #if GMX_SIMD_HAVE_INT32_LOGICAL
 207     filter_S0 = load<SimdBitMask>(reinterpret_cast<const int *>(exclusion_filter + 0*UNROLLJ));
 208     filter_S2 = load<SimdBitMask>(reinterpret_cast<const int *>(exclusion_filter + 2*UNROLLJ));
 209 #else
 210     filter_S0 = load<SimdBitMask>(reinterpret_cast<const real *>(exclusion_filter + 0*UNROLLJ));
 211     filter_S2 = load<SimdBitMask>(reinterpret_cast<const real *>(exclusion_filter + 2*UNROLLJ));
 212 #endif
 213
 214 #ifdef CALC_COUL_RF
 215     /* Reaction-field constants */
 216     mrc_3_S  = SimdReal(-2*ic->k_rf);
 217 #ifdef CALC_ENERGIES
 218     hrc_3_S  = SimdReal(ic->k_rf);
 219     moh_rc_S = SimdReal(-ic->c_rf);
 220 #endif
 221 #endif
 222
 223 #ifdef CALC_COUL_TAB
 224
 225     invtsp_S  = SimdReal(ic->tabq_scale);
 226 #ifdef CALC_ENERGIES
 227     mhalfsp_S = SimdReal(-0.5/ic->tabq_scale);
 228 #endif
 229
 230 #ifdef TAB_FDV0
 231     tab_coul_F = ic->tabq_coul_FDV0;
 232 #else
 233     tab_coul_F = ic->tabq_coul_F;
 234 #ifdef CALC_ENERGIES
 235     tab_coul_V = ic->tabq_coul_V;
 236 #endif
 237 #endif
 238 #endif /* CALC_COUL_TAB */
 239
 240 #ifdef CALC_COUL_EWALD
 241     beta2_S = SimdReal(ic->ewaldcoeff_q*ic->ewaldcoeff_q);
 242     beta_S  = SimdReal(ic->ewaldcoeff_q);
 243 #endif
 244
 245 #if (defined CALC_COUL_TAB || defined CALC_COUL_EWALD) && defined CALC_ENERGIES
 246     sh_ewald_S = SimdReal(ic->sh_ewald);
 247 #endif
 248
 249     /* LJ function constants */
 250 #if defined CALC_ENERGIES || defined LJ_POT_SWITCH
 251     SimdReal sixth_S      = SimdReal(1.0/6.0);
 252     SimdReal twelveth_S   = SimdReal(1.0/12.0);
 253 #endif
 254
 255 #if defined LJ_CUT && defined CALC_ENERGIES
 256     /* We shift the potential by cpot, which can be zero */
 257     p6_cpot_S    = SimdReal(ic->dispersion_shift.cpot);
 258     p12_cpot_S   = SimdReal(ic->repulsion_shift.cpot);
 259 #endif
 260 #ifdef LJ_POT_SWITCH
 261     rswitch_S = SimdReal(ic->rvdw_switch);
 262     swV3_S    = SimdReal(ic->vdw_switch.c3);
 263     swV4_S    = SimdReal(ic->vdw_switch.c4);
 264     swV5_S    = SimdReal(ic->vdw_switch.c5);
 265     swF2_S    = SimdReal(3*ic->vdw_switch.c3);
 266     swF3_S    = SimdReal(4*ic->vdw_switch.c4);
 267     swF4_S    = SimdReal(5*ic->vdw_switch.c5);
 268 #endif
 269 #ifdef LJ_FORCE_SWITCH
 270     rswitch_S = SimdReal(ic->rvdw_switch);
 271     p6_fc2_S  = SimdReal(ic->dispersion_shift.c2);
 272     p6_fc3_S  = SimdReal(ic->dispersion_shift.c3);
 273     p12_fc2_S = SimdReal(ic->repulsion_shift.c2);
 274     p12_fc3_S = SimdReal(ic->repulsion_shift.c3);
 275 #ifdef CALC_ENERGIES
 276     {
 277         SimdReal mthird_S  = SimdReal(-1.0/3.0);
 278         SimdReal mfourth_S = SimdReal(-1.0/4.0);
 279
 280         p6_vc3_S     = mthird_S * p6_fc2_S;
 281         p6_vc4_S     = mfourth_S * p6_fc3_S;
 282         p6_6cpot_S   = SimdReal(ic->dispersion_shift.cpot/6);
 283         p12_vc3_S    = mthird_S * p12_fc2_S;
 284         p12_vc4_S    = mfourth_S * p12_fc3_S;
 285         p12_12cpot_S = SimdReal(ic->repulsion_shift.cpot/12);
 286     }
 287 #endif
 288 #endif
 289 #ifdef LJ_EWALD_GEOM
 290     mone_S           = SimdReal(-1.0);
 291     half_S           = SimdReal(0.5);
 292     lj_ewaldcoeff2   = ic->ewaldcoeff_lj*ic->ewaldcoeff_lj;
 293     lj_ewaldcoeff6_6 = lj_ewaldcoeff2*lj_ewaldcoeff2*lj_ewaldcoeff2/6;
 294     lje_c2_S         = SimdReal(lj_ewaldcoeff2);
 295     lje_c6_6_S       = SimdReal(lj_ewaldcoeff6_6);
 296 #ifdef CALC_ENERGIES
 297     /* Determine the grid potential at the cut-off */
 298     SimdReal lje_vc_S = SimdReal(ic->sh_lj_ewald);
 299 #endif
 300 #endif
 301
 302     /* The kernel either supports rcoulomb = rvdw or rcoulomb >= rvdw */
 303     rc2_S    = SimdReal(ic->rcoulomb*ic->rcoulomb);
 304 #ifdef VDW_CUTOFF_CHECK
 305     rcvdw2_S = SimdReal(ic->rvdw*ic->rvdw);
 306 #endif
 307
 308     minRsq_S            = SimdReal(NBNXN_MIN_RSQ);
 309
 310     q                   = nbat->q;
 311     facel               = ic->epsfac;
 312     shiftvec            = shift_vec[0];
 313     x                   = nbat->x;
 314
 315 #ifdef FIX_LJ_C
 316
 317     for (jp = 0; jp < UNROLLJ; jp++)
 318     {
 319         pvdw_c6 [0*UNROLLJ+jp] = nbat->nbfp[0*2];
 320         pvdw_c6 [1*UNROLLJ+jp] = nbat->nbfp[0*2];
 321         pvdw_c6 [2*UNROLLJ+jp] = nbat->nbfp[0*2];
 322         pvdw_c6 [3*UNROLLJ+jp] = nbat->nbfp[0*2];
 323
 324         pvdw_c12[0*UNROLLJ+jp] = nbat->nbfp[0*2+1];
 325         pvdw_c12[1*UNROLLJ+jp] = nbat->nbfp[0*2+1];
 326         pvdw_c12[2*UNROLLJ+jp] = nbat->nbfp[0*2+1];
 327         pvdw_c12[3*UNROLLJ+jp] = nbat->nbfp[0*2+1];
 328     }
 329     SimdReal c6_S0  = load<SimdReal>(pvdw_c6 +0*UNROLLJ);
 330     SimdReal c6_S1  = load<SimdReal>(pvdw_c6 +1*UNROLLJ);
 331     SimdReal c6_S2  = load<SimdReal>(pvdw_c6 +2*UNROLLJ);
 332     SimdReal c6_S3  = load<SimdReal>(pvdw_c6 +3*UNROLLJ);
 333
 334     SimdReal c12_S0 = load<SimdReal>(pvdw_c12+0*UNROLLJ);
 335     SimdReal c12_S1 = load<SimdReal>(pvdw_c12+1*UNROLLJ);
 336     SimdReal c12_S2 = load<SimdReal>(pvdw_c12+2*UNROLLJ);
 337     SimdReal c12_S3 = load<SimdReal>(pvdw_c12+3*UNROLLJ);
 338 #endif /* FIX_LJ_C */
 339
 340 #ifdef ENERGY_GROUPS
 341     egps_ishift  = nbat->neg_2log;
 342     egps_imask   = (1<<egps_ishift) - 1;
 343     egps_jshift  = 2*nbat->neg_2log;
 344     egps_jmask   = (1<<egps_jshift) - 1;
 345     egps_jstride = (UNROLLJ>>1)*UNROLLJ;
 346     /* Major division is over i-particle energy groups, determine the stride */
 347     Vstride_i    = nbat->nenergrp*(1<<nbat->neg_2log)*egps_jstride;
 348 #endif
 349
 350     l_cj = nbl->cj.data();
 351
 352     ninner = 0;
 353     for (const nbnxn_ci_t &ciEntry : nbl->ci)
 354     {
 355         ish              = (ciEntry.shift & NBNXN_CI_SHIFT);
 356         ish3             = ish*3;
 357         cjind0           = ciEntry.cj_ind_start;
 358         cjind1           = ciEntry.cj_ind_end;
 359         ci               = ciEntry.ci;
 360         ci_sh            = (ish == CENTRAL ? ci : -1);
 361
 362         shX_S = SimdReal(shiftvec[ish3]);
 363         shY_S = SimdReal(shiftvec[ish3+1]);
 364         shZ_S = SimdReal(shiftvec[ish3+2]);
 365
 366 #if UNROLLJ <= 4
 367         int sci              = ci*STRIDE;
 368         int scix             = sci*DIM;
 369 #if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
 370         int sci2             = sci*2;
 371 #endif
 372 #else
 373         int sci              = (ci>>1)*STRIDE;
 374         int scix             = sci*DIM + (ci & 1)*(STRIDE>>1);
 375 #if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
 376         int sci2             = sci*2 + (ci & 1)*(STRIDE>>1);
 377 #endif
 378         sci             += (ci & 1)*(STRIDE>>1);
 379 #endif
 380
 381         /* We have 5 LJ/C combinations, but use only three inner loops,
 382          * as the other combinations are unlikely and/or not much faster:
 383          * inner half-LJ + C for half-LJ + C / no-LJ + C
 384          * inner LJ + C      for full-LJ + C
 385          * inner LJ          for full-LJ + no-C / half-LJ + no-C
 386          */
 387         do_LJ   = ((ciEntry.shift & NBNXN_CI_DO_LJ(0)) != 0);
 388         do_coul = ((ciEntry.shift & NBNXN_CI_DO_COUL(0)) != 0);
 389         half_LJ = (((ciEntry.shift & NBNXN_CI_HALF_LJ(0)) != 0) || !do_LJ) && do_coul;
 390
 391 #ifdef ENERGY_GROUPS
 392         egps_i = nbat->energrp[ci];
 393         {
 394             int ia, egp_ia;
 395
 396             for (ia = 0; ia < UNROLLI; ia++)
 397             {
 398                 egp_ia     = (egps_i >> (ia*egps_ishift)) & egps_imask;
 399                 vvdwtp[ia] = Vvdw + egp_ia*Vstride_i;
 400                 vctp[ia]   = Vc   + egp_ia*Vstride_i;
 401             }
 402         }
 403 #endif
 404
 405 #ifdef CALC_ENERGIES
 406 #ifdef LJ_EWALD_GEOM
 407         gmx_bool do_self = TRUE;
 408 #else
 409         gmx_bool do_self = do_coul;
 410 #endif
 411 #if UNROLLJ == 4
 412         if (do_self && l_cj[ciEntry.cj_ind_start].cj == ci_sh)
 413 #endif
 414 #if UNROLLJ == 8
 415         if (do_self && l_cj[ciEntry.cj_ind_start].cj == (ci_sh>>1))
 416 #endif
 417         {
 418             if (do_coul)
 419             {
 420                 real Vc_sub_self;
 421                 int  ia;
 422
 423 #ifdef CALC_COUL_RF
 424                 Vc_sub_self = 0.5*ic->c_rf;
 425 #endif
 426 #ifdef CALC_COUL_TAB
 427 #ifdef TAB_FDV0
 428                 Vc_sub_self = 0.5*tab_coul_F[2];
 429 #else
 430                 Vc_sub_self = 0.5*tab_coul_V[0];
 431 #endif
 432 #endif
 433 #ifdef CALC_COUL_EWALD
 434                 /* beta/sqrt(pi) */
 435                 Vc_sub_self = 0.5*ic->ewaldcoeff_q*M_2_SQRTPI;
 436 #endif
 437
 438                 for (ia = 0; ia < UNROLLI; ia++)
 439                 {
 440                     real qi;
 441
 442                     qi = q[sci+ia];
 443 #ifdef ENERGY_GROUPS
 444                     vctp[ia][((egps_i>>(ia*egps_ishift)) & egps_imask)*egps_jstride]
 445 #else
 446                     Vc[0]
 447 #endif
 448                         -= facel*qi*qi*Vc_sub_self;
 449                 }
 450             }
 451
 452 #ifdef LJ_EWALD_GEOM
 453             {
 454                 int  ia;
 455
 456                 for (ia = 0; ia < UNROLLI; ia++)
 457                 {
 458                     real c6_i;
 459
 460                     c6_i = nbat->nbfp[nbat->type[sci+ia]*(nbat->ntype + 1)*2]/6;
 461 #ifdef ENERGY_GROUPS
 462                     vvdwtp[ia][((egps_i>>(ia*egps_ishift)) & egps_imask)*egps_jstride]
 463 #else
 464                     Vvdw[0]
 465 #endif
 466                         += 0.5*c6_i*lj_ewaldcoeff6_6;
 467                 }
 468             }
 469 #endif      /* LJ_EWALD */
 470         }
 471 #endif
 472
 473         /* Load i atom data */
 474         int sciy             = scix + STRIDE;
 475         int sciz             = sciy + STRIDE;
 476         ix_S0          = loadU1DualHsimd(x+scix);
 477         ix_S2          = loadU1DualHsimd(x+scix+2);
 478         iy_S0          = loadU1DualHsimd(x+sciy);
 479         iy_S2          = loadU1DualHsimd(x+sciy+2);
 480         iz_S0          = loadU1DualHsimd(x+sciz);
 481         iz_S2          = loadU1DualHsimd(x+sciz+2);
 482         ix_S0          = ix_S0 + shX_S;
 483         ix_S2          = ix_S2 + shX_S;
 484         iy_S0          = iy_S0 + shY_S;
 485         iy_S2          = iy_S2 + shY_S;
 486         iz_S0          = iz_S0 + shZ_S;
 487         iz_S2          = iz_S2 + shZ_S;
 488
 489         if (do_coul)
 490         {
 491             SimdReal facel_S;
 492
 493             facel_S    = SimdReal(facel);
 494
 495             iq_S0      = loadU1DualHsimd(q+sci);
 496             iq_S2      = loadU1DualHsimd(q+sci+2);
 497             iq_S0      = facel_S * iq_S0;
 498             iq_S2      = facel_S * iq_S2;
 499         }
 500
 501 #ifdef LJ_COMB_LB
 502         hsig_i_S0 = loadU1DualHsimd(ljc+sci2);
 503         hsig_i_S2 = loadU1DualHsimd(ljc+sci2+2);
 504         seps_i_S0 = loadU1DualHsimd(ljc+sci2+STRIDE);
 505         seps_i_S2 = loadU1DualHsimd(ljc+sci2+STRIDE+2);
 506 #else
 507 #ifdef LJ_COMB_GEOM
 508         SimdReal   c6s_S0, c12s_S0;
 509         SimdReal   c6s_S2, c12s_S2;
 510
 511         c6s_S0 = loadU1DualHsimd(ljc+sci2);
 512
 513         if (!half_LJ)
 514         {
 515             c6s_S2 = loadU1DualHsimd(ljc+sci2+2);
 516         }
 517         c12s_S0 = loadU1DualHsimd(ljc+sci2+STRIDE);
 518         if (!half_LJ)
 519         {
 520             c12s_S2 = loadU1DualHsimd(ljc+sci2+STRIDE+2);
 521         }
 522 #elif !defined LJ_COMB_LB && !defined FIX_LJ_C
 523         const real *nbfp0     = nbfp_ptr + type[sci  ]*nbat->ntype*c_simdBestPairAlignment;
 524         const real *nbfp1     = nbfp_ptr + type[sci+1]*nbat->ntype*c_simdBestPairAlignment;
 525         const real *nbfp2     = nullptr, *nbfp3 = nullptr;
 526         if (!half_LJ)
 527         {
 528             nbfp2 = nbfp_ptr + type[sci+2]*nbat->ntype*c_simdBestPairAlignment;
 529             nbfp3 = nbfp_ptr + type[sci+3]*nbat->ntype*c_simdBestPairAlignment;
 530         }
 531 #endif
 532 #endif
 533 #ifdef LJ_EWALD_GEOM
 534         /* We need the geometrically combined C6 for the PME grid correction */
 535         SimdReal c6s_S0, c6s_S2;
 536         c6s_S0 = loadU1DualHsimd(ljc+sci2);
 537         if (!half_LJ)
 538         {
 539             c6s_S2 = loadU1DualHsimd(ljc+sci2+2);
 540         }
 541 #endif
 542
 543         /* Zero the potential energy for this list */
 544 #ifdef CALC_ENERGIES
 545         SimdReal Vvdwtot_S = setZero();
 546         SimdReal vctot_S   = setZero();
 547 #endif
 548
 549         /* Clear i atom forces */
 550         fix_S0           = setZero();
 551         fix_S2           = setZero();
 552         fiy_S0           = setZero();
 553         fiy_S2           = setZero();
 554         fiz_S0           = setZero();
 555         fiz_S2           = setZero();
 556
 557         cjind = cjind0;
 558
 559         /* Currently all kernels use (at least half) LJ */
 560 #define CALC_LJ
 561         if (half_LJ)
 562         {
 563             /* Coulomb: all i-atoms, LJ: first half i-atoms */
 564 #define CALC_COULOMB
 565 #define HALF_LJ
 566 #define CHECK_EXCLS
 567             while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
 568             {
 569 #include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
 570                 cjind++;
 571             }
 572 #undef CHECK_EXCLS
 573             for (; (cjind < cjind1); cjind++)
 574             {
 575 #include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
 576             }
 577 #undef HALF_LJ
 578 #undef CALC_COULOMB
 579         }
 580         else if (do_coul)
 581         {
 582             /* Coulomb: all i-atoms, LJ: all i-atoms */
 583 #define CALC_COULOMB
 584 #define CHECK_EXCLS
 585             while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
 586             {
 587 #include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
 588                 cjind++;
 589             }
 590 #undef CHECK_EXCLS
 591             for (; (cjind < cjind1); cjind++)
 592             {
 593 #include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
 594             }
 595 #undef CALC_COULOMB
 596         }
 597         else
 598         {
 599             /* Coulomb: none, LJ: all i-atoms */
 600 #define CHECK_EXCLS
 601             while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
 602             {
 603 #include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
 604                 cjind++;
 605             }
 606 #undef CHECK_EXCLS
 607             for (; (cjind < cjind1); cjind++)
 608             {
 609 #include "gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h"
 610             }
 611         }
 612 #undef CALC_LJ
 613         ninner += cjind1 - cjind0;
 614
 615         /* Add accumulated i-forces to the force array */
 616         real fShiftX = reduceIncr4ReturnSumHsimd(f+scix, fix_S0, fix_S2);
 617         real fShiftY = reduceIncr4ReturnSumHsimd(f+sciy, fiy_S0, fiy_S2);
 618         real fShiftZ = reduceIncr4ReturnSumHsimd(f+sciz, fiz_S0, fiz_S2);
 619
 620 #ifdef CALC_SHIFTFORCES
 621         fshift[ish3+0] += fShiftX;
 622         fshift[ish3+1] += fShiftY;
 623         fshift[ish3+2] += fShiftZ;
 624 #endif
 625
 626 #ifdef CALC_ENERGIES
 627         if (do_coul)
 628         {
 629             *Vc += reduce(vctot_S);
 630         }
 631         *Vvdw += reduce(Vvdwtot_S);
 632 #endif
 633
 634         /* Outer loop uses 6 flops/iteration */
 635     }
 636
 637 #ifdef COUNT_PAIRS
 638     printf("atom pairs %d\n", npair);
 639 #endif
 640 }