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41 /* Unpack pointers for output */
42 real* f = out->f.data();
43 real* fshift = out->fshift.data();
46 real* Vvdw = out->VSvdw.data();
47 real* Vc = out->VSc.data();
49 real* Vvdw = out->Vvdw.data();
50 real* Vc = out->Vc.data();
54 const nbnxn_cj_t* l_cj;
57 gmx_bool do_LJ, half_LJ, do_coul;
58 int cjind0, cjind1, cjind;
62 int egps_ishift, egps_imask;
63 int egps_jshift, egps_jmask, egps_jstride;
65 real* vvdwtp[UNROLLI];
72 SimdReal ix_S0, iy_S0, iz_S0;
73 SimdReal ix_S2, iy_S2, iz_S2;
74 SimdReal fix_S0, fiy_S0, fiz_S0;
75 SimdReal fix_S2, fiy_S2, fiz_S2;
77 SimdReal diagonal_jmi_S;
78 #if UNROLLI == UNROLLJ
79 SimdBool diagonal_mask_S0, diagonal_mask_S2;
81 SimdBool diagonal_mask0_S0, diagonal_mask0_S2;
82 SimdBool diagonal_mask1_S0, diagonal_mask1_S2;
85 SimdBitMask filter_S0, filter_S2;
90 SimdReal iq_S0 = setZero();
91 SimdReal iq_S2 = setZero();
96 SimdReal hrc_3_S, moh_rc_S;
101 /* Coulomb table variables */
103 const real* tab_coul_F;
104 # if defined CALC_ENERGIES && !defined TAB_FDV0
105 const real* tab_coul_V;
108 # ifdef CALC_ENERGIES
113 #ifdef CALC_COUL_EWALD
114 SimdReal beta2_S, beta_S;
117 #if defined CALC_ENERGIES && (defined CALC_COUL_EWALD || defined CALC_COUL_TAB)
121 #if defined LJ_CUT && defined CALC_ENERGIES
122 SimdReal p6_cpot_S, p12_cpot_S;
126 SimdReal swV3_S, swV4_S, swV5_S;
127 SimdReal swF2_S, swF3_S, swF4_S;
129 #ifdef LJ_FORCE_SWITCH
131 SimdReal p6_fc2_S, p6_fc3_S;
132 SimdReal p12_fc2_S, p12_fc3_S;
133 # ifdef CALC_ENERGIES
134 SimdReal p6_vc3_S, p6_vc4_S;
135 SimdReal p12_vc3_S, p12_vc4_S;
136 SimdReal p6_6cpot_S, p12_12cpot_S;
140 real lj_ewaldcoeff2, lj_ewaldcoeff6_6;
141 SimdReal mone_S, half_S, lje_c2_S, lje_c6_6_S;
145 SimdReal hsig_i_S0, seps_i_S0;
146 SimdReal hsig_i_S2, seps_i_S2;
149 alignas(GMX_SIMD_ALIGNMENT) real pvdw_c6[2 * UNROLLI * UNROLLJ];
150 real* pvdw_c12 = pvdw_c6 + UNROLLI * UNROLLJ;
152 #endif /* LJ_COMB_LB */
156 #ifdef VDW_CUTOFF_CHECK
166 const nbnxn_atomdata_t::Params& nbatParams = nbat->params();
168 #if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM
169 const real* gmx_restrict ljc = nbatParams.lj_comb.data();
171 #if !(defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined FIX_LJ_C)
172 /* No combination rule used */
173 const real* gmx_restrict nbfp_ptr = nbatParams.nbfp_aligned.data();
174 const int* gmx_restrict type = nbatParams.type.data();
177 /* Load j-i for the first i */
178 diagonal_jmi_S = load<SimdReal>(nbat->simdMasks.diagonal_2xnn_j_minus_i.data());
179 /* Generate all the diagonal masks as comparison results */
180 #if UNROLLI == UNROLLJ
181 diagonal_mask_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_mask_S2 = (zero_S < diagonal_jmi_S);
186 # if 2 * UNROLLI == UNROLLJ
187 diagonal_mask0_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_mask0_S2 = (zero_S < diagonal_jmi_S);
191 diagonal_jmi_S = diagonal_jmi_S - one_S;
192 diagonal_jmi_S = diagonal_jmi_S - one_S;
193 diagonal_mask1_S0 = (zero_S < diagonal_jmi_S);
194 diagonal_jmi_S = diagonal_jmi_S - one_S;
195 diagonal_jmi_S = diagonal_jmi_S - one_S;
196 diagonal_mask1_S2 = (zero_S < diagonal_jmi_S);
200 /* Load masks for topology exclusion masking. filter_stride is
201 static const, so the conditional will be optimized away. */
202 #if GMX_DOUBLE && !GMX_SIMD_HAVE_INT32_LOGICAL
203 const std::uint64_t* gmx_restrict exclusion_filter = nbat->simdMasks.exclusion_filter64.data();
205 const std::uint32_t* gmx_restrict exclusion_filter = nbat->simdMasks.exclusion_filter.data();
208 /* Here we cast the exclusion filters from unsigned * to int * or real *.
209 * Since we only check bits, the actual value they represent does not
210 * matter, as long as both filter and mask data are treated the same way.
212 #if GMX_SIMD_HAVE_INT32_LOGICAL
213 filter_S0 = load<SimdBitMask>(reinterpret_cast<const int*>(exclusion_filter + 0 * UNROLLJ));
214 filter_S2 = load<SimdBitMask>(reinterpret_cast<const int*>(exclusion_filter + 2 * UNROLLJ));
216 filter_S0 = load<SimdBitMask>(reinterpret_cast<const real*>(exclusion_filter + 0 * UNROLLJ));
217 filter_S2 = load<SimdBitMask>(reinterpret_cast<const real*>(exclusion_filter + 2 * UNROLLJ));
221 /* Reaction-field constants */
222 mrc_3_S = SimdReal(-2 * ic->k_rf);
223 # ifdef CALC_ENERGIES
224 hrc_3_S = SimdReal(ic->k_rf);
225 moh_rc_S = SimdReal(-ic->c_rf);
231 invtsp_S = SimdReal(ic->coulombEwaldTables->scale);
232 # ifdef CALC_ENERGIES
233 mhalfsp_S = SimdReal(-0.5_real / ic->coulombEwaldTables->scale);
237 tab_coul_F = ic->coulombEwaldTables->tableFDV0.data();
239 tab_coul_F = ic->coulombEwaldTables->tableF.data();
240 # ifdef CALC_ENERGIES
241 tab_coul_V = ic->coulombEwaldTables->tableV.data();
244 #endif /* CALC_COUL_TAB */
246 #ifdef CALC_COUL_EWALD
247 beta2_S = SimdReal(ic->ewaldcoeff_q * ic->ewaldcoeff_q);
248 beta_S = SimdReal(ic->ewaldcoeff_q);
251 #if (defined CALC_COUL_TAB || defined CALC_COUL_EWALD) && defined CALC_ENERGIES
252 sh_ewald_S = SimdReal(ic->sh_ewald);
255 /* LJ function constants */
256 #if defined CALC_ENERGIES || defined LJ_POT_SWITCH
257 SimdReal sixth_S = SimdReal(1.0 / 6.0);
258 SimdReal twelveth_S = SimdReal(1.0 / 12.0);
261 #if defined LJ_CUT && defined CALC_ENERGIES
262 /* We shift the potential by cpot, which can be zero */
263 p6_cpot_S = SimdReal(ic->dispersion_shift.cpot);
264 p12_cpot_S = SimdReal(ic->repulsion_shift.cpot);
267 rswitch_S = SimdReal(ic->rvdw_switch);
268 swV3_S = SimdReal(ic->vdw_switch.c3);
269 swV4_S = SimdReal(ic->vdw_switch.c4);
270 swV5_S = SimdReal(ic->vdw_switch.c5);
271 swF2_S = SimdReal(3 * ic->vdw_switch.c3);
272 swF3_S = SimdReal(4 * ic->vdw_switch.c4);
273 swF4_S = SimdReal(5 * ic->vdw_switch.c5);
275 #ifdef LJ_FORCE_SWITCH
276 rswitch_S = SimdReal(ic->rvdw_switch);
277 p6_fc2_S = SimdReal(ic->dispersion_shift.c2);
278 p6_fc3_S = SimdReal(ic->dispersion_shift.c3);
279 p12_fc2_S = SimdReal(ic->repulsion_shift.c2);
280 p12_fc3_S = SimdReal(ic->repulsion_shift.c3);
281 # ifdef CALC_ENERGIES
283 SimdReal mthird_S = SimdReal(-1.0 / 3.0);
284 SimdReal mfourth_S = SimdReal(-1.0 / 4.0);
286 p6_vc3_S = mthird_S * p6_fc2_S;
287 p6_vc4_S = mfourth_S * p6_fc3_S;
288 p6_6cpot_S = SimdReal(ic->dispersion_shift.cpot / 6);
289 p12_vc3_S = mthird_S * p12_fc2_S;
290 p12_vc4_S = mfourth_S * p12_fc3_S;
291 p12_12cpot_S = SimdReal(ic->repulsion_shift.cpot / 12);
296 mone_S = SimdReal(-1.0);
297 half_S = SimdReal(0.5);
298 lj_ewaldcoeff2 = ic->ewaldcoeff_lj * ic->ewaldcoeff_lj;
299 lj_ewaldcoeff6_6 = lj_ewaldcoeff2 * lj_ewaldcoeff2 * lj_ewaldcoeff2 / 6;
300 lje_c2_S = SimdReal(lj_ewaldcoeff2);
301 lje_c6_6_S = SimdReal(lj_ewaldcoeff6_6);
302 # ifdef CALC_ENERGIES
303 /* Determine the grid potential at the cut-off */
304 SimdReal lje_vc_S = SimdReal(ic->sh_lj_ewald);
308 /* The kernel either supports rcoulomb = rvdw or rcoulomb >= rvdw */
309 rc2_S = SimdReal(ic->rcoulomb * ic->rcoulomb);
310 #ifdef VDW_CUTOFF_CHECK
311 rcvdw2_S = SimdReal(ic->rvdw * ic->rvdw);
314 minRsq_S = SimdReal(NBNXN_MIN_RSQ);
316 const real* gmx_restrict q = nbatParams.q.data();
317 const real facel = ic->epsfac;
318 const real* gmx_restrict shiftvec = shift_vec[0];
319 const real* gmx_restrict x = nbat->x().data();
323 for (jp = 0; jp < UNROLLJ; jp++)
325 pvdw_c6[0 * UNROLLJ + jp] = nbat->nbfp[0 * 2];
326 pvdw_c6[1 * UNROLLJ + jp] = nbat->nbfp[0 * 2];
327 pvdw_c6[2 * UNROLLJ + jp] = nbat->nbfp[0 * 2];
328 pvdw_c6[3 * UNROLLJ + jp] = nbat->nbfp[0 * 2];
330 pvdw_c12[0 * UNROLLJ + jp] = nbat->nbfp[0 * 2 + 1];
331 pvdw_c12[1 * UNROLLJ + jp] = nbat->nbfp[0 * 2 + 1];
332 pvdw_c12[2 * UNROLLJ + jp] = nbat->nbfp[0 * 2 + 1];
333 pvdw_c12[3 * UNROLLJ + jp] = nbat->nbfp[0 * 2 + 1];
335 SimdReal c6_S0 = load<SimdReal>(pvdw_c6 + 0 * UNROLLJ);
336 SimdReal c6_S1 = load<SimdReal>(pvdw_c6 + 1 * UNROLLJ);
337 SimdReal c6_S2 = load<SimdReal>(pvdw_c6 + 2 * UNROLLJ);
338 SimdReal c6_S3 = load<SimdReal>(pvdw_c6 + 3 * UNROLLJ);
340 SimdReal c12_S0 = load<SimdReal>(pvdw_c12 + 0 * UNROLLJ);
341 SimdReal c12_S1 = load<SimdReal>(pvdw_c12 + 1 * UNROLLJ);
342 SimdReal c12_S2 = load<SimdReal>(pvdw_c12 + 2 * UNROLLJ);
343 SimdReal c12_S3 = load<SimdReal>(pvdw_c12 + 3 * UNROLLJ);
344 #endif /* FIX_LJ_C */
347 egps_ishift = nbatParams.neg_2log;
348 egps_imask = (1 << egps_ishift) - 1;
349 egps_jshift = 2 * nbatParams.neg_2log;
350 egps_jmask = (1 << egps_jshift) - 1;
351 egps_jstride = (UNROLLJ >> 1) * UNROLLJ;
352 /* Major division is over i-particle energy groups, determine the stride */
353 Vstride_i = nbatParams.nenergrp * (1 << nbatParams.neg_2log) * egps_jstride;
356 l_cj = nbl->cj.data();
359 for (const nbnxn_ci_t& ciEntry : nbl->ci)
361 ish = (ciEntry.shift & NBNXN_CI_SHIFT);
363 cjind0 = ciEntry.cj_ind_start;
364 cjind1 = ciEntry.cj_ind_end;
366 ci_sh = (ish == CENTRAL ? ci : -1);
368 shX_S = SimdReal(shiftvec[ish3]);
369 shY_S = SimdReal(shiftvec[ish3 + 1]);
370 shZ_S = SimdReal(shiftvec[ish3 + 2]);
373 int sci = ci * STRIDE;
374 int scix = sci * DIM;
375 # if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
379 int sci = (ci >> 1) * STRIDE;
380 int scix = sci * DIM + (ci & 1) * (STRIDE >> 1);
381 # if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
382 int sci2 = sci * 2 + (ci & 1) * (STRIDE >> 1);
384 sci += (ci & 1) * (STRIDE >> 1);
387 /* We have 5 LJ/C combinations, but use only three inner loops,
388 * as the other combinations are unlikely and/or not much faster:
389 * inner half-LJ + C for half-LJ + C / no-LJ + C
390 * inner LJ + C for full-LJ + C
391 * inner LJ for full-LJ + no-C / half-LJ + no-C
393 do_LJ = ((ciEntry.shift & NBNXN_CI_DO_LJ(0)) != 0);
394 do_coul = ((ciEntry.shift & NBNXN_CI_DO_COUL(0)) != 0);
395 half_LJ = (((ciEntry.shift & NBNXN_CI_HALF_LJ(0)) != 0) || !do_LJ) && do_coul;
398 egps_i = nbatParams.energrp[ci];
402 for (ia = 0; ia < UNROLLI; ia++)
404 egp_ia = (egps_i >> (ia * egps_ishift)) & egps_imask;
405 vvdwtp[ia] = Vvdw + egp_ia * Vstride_i;
406 vctp[ia] = Vc + egp_ia * Vstride_i;
412 # ifdef LJ_EWALD_GEOM
413 gmx_bool do_self = TRUE;
415 gmx_bool do_self = do_coul;
418 if (do_self && l_cj[ciEntry.cj_ind_start].cj == ci_sh)
421 if (do_self && l_cj[ciEntry.cj_ind_start].cj == (ci_sh >> 1))
430 Vc_sub_self = 0.5 * ic->c_rf;
432 # ifdef CALC_COUL_TAB
434 Vc_sub_self = 0.5 * tab_coul_F[2];
436 Vc_sub_self = 0.5 * tab_coul_V[0];
439 # ifdef CALC_COUL_EWALD
441 Vc_sub_self = 0.5 * ic->ewaldcoeff_q * M_2_SQRTPI;
444 for (ia = 0; ia < UNROLLI; ia++)
449 # ifdef ENERGY_GROUPS
450 vctp[ia][((egps_i >> (ia * egps_ishift)) & egps_imask) * egps_jstride]
454 -= facel * qi * qi * Vc_sub_self;
458 # ifdef LJ_EWALD_GEOM
462 for (ia = 0; ia < UNROLLI; ia++)
466 c6_i = nbatParams.nbfp[nbatParams.type[sci + ia] * (nbatParams.numTypes + 1) * 2]
468 # ifdef ENERGY_GROUPS
469 vvdwtp[ia][((egps_i >> (ia * egps_ishift)) & egps_imask) * egps_jstride]
473 += 0.5 * c6_i * lj_ewaldcoeff6_6;
476 # endif /* LJ_EWALD */
480 /* Load i atom data */
481 int sciy = scix + STRIDE;
482 int sciz = sciy + STRIDE;
483 ix_S0 = loadU1DualHsimd(x + scix);
484 ix_S2 = loadU1DualHsimd(x + scix + 2);
485 iy_S0 = loadU1DualHsimd(x + sciy);
486 iy_S2 = loadU1DualHsimd(x + sciy + 2);
487 iz_S0 = loadU1DualHsimd(x + sciz);
488 iz_S2 = loadU1DualHsimd(x + sciz + 2);
489 ix_S0 = ix_S0 + shX_S;
490 ix_S2 = ix_S2 + shX_S;
491 iy_S0 = iy_S0 + shY_S;
492 iy_S2 = iy_S2 + shY_S;
493 iz_S0 = iz_S0 + shZ_S;
494 iz_S2 = iz_S2 + shZ_S;
500 facel_S = SimdReal(facel);
502 iq_S0 = loadU1DualHsimd(q + sci);
503 iq_S2 = loadU1DualHsimd(q + sci + 2);
504 iq_S0 = facel_S * iq_S0;
505 iq_S2 = facel_S * iq_S2;
509 hsig_i_S0 = loadU1DualHsimd(ljc + sci2);
510 hsig_i_S2 = loadU1DualHsimd(ljc + sci2 + 2);
511 seps_i_S0 = loadU1DualHsimd(ljc + sci2 + STRIDE);
512 seps_i_S2 = loadU1DualHsimd(ljc + sci2 + STRIDE + 2);
515 SimdReal c6s_S0, c12s_S0;
516 SimdReal c6s_S2, c12s_S2;
518 c6s_S0 = loadU1DualHsimd(ljc + sci2);
522 c6s_S2 = loadU1DualHsimd(ljc + sci2 + 2);
524 c12s_S0 = loadU1DualHsimd(ljc + sci2 + STRIDE);
527 c12s_S2 = loadU1DualHsimd(ljc + sci2 + STRIDE + 2);
529 # elif !defined LJ_COMB_LB && !defined FIX_LJ_C
530 const int numTypes = nbatParams.numTypes;
531 const real* nbfp0 = nbfp_ptr + type[sci] * numTypes * c_simdBestPairAlignment;
532 const real* nbfp1 = nbfp_ptr + type[sci + 1] * numTypes * c_simdBestPairAlignment;
533 const real *nbfp2 = nullptr, *nbfp3 = nullptr;
536 nbfp2 = nbfp_ptr + type[sci + 2] * numTypes * c_simdBestPairAlignment;
537 nbfp3 = nbfp_ptr + type[sci + 3] * numTypes * c_simdBestPairAlignment;
542 /* We need the geometrically combined C6 for the PME grid correction */
543 SimdReal c6s_S0, c6s_S2;
544 c6s_S0 = loadU1DualHsimd(ljc + sci2);
547 c6s_S2 = loadU1DualHsimd(ljc + sci2 + 2);
551 /* Zero the potential energy for this list */
553 SimdReal Vvdwtot_S = setZero();
554 SimdReal vctot_S = setZero();
557 /* Clear i atom forces */
567 /* Currently all kernels use (at least half) LJ */
571 /* Coulomb: all i-atoms, LJ: first half i-atoms */
575 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
577 #include "kernel_inner.h"
581 for (; (cjind < cjind1); cjind++)
583 #include "kernel_inner.h"
590 /* Coulomb: all i-atoms, LJ: all i-atoms */
593 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
595 #include "kernel_inner.h"
599 for (; (cjind < cjind1); cjind++)
601 #include "kernel_inner.h"
607 /* Coulomb: none, LJ: all i-atoms */
609 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
611 #include "kernel_inner.h"
615 for (; (cjind < cjind1); cjind++)
617 #include "kernel_inner.h"
621 ninner += cjind1 - cjind0;
623 /* Add accumulated i-forces to the force array */
624 real fShiftX = reduceIncr4ReturnSumHsimd(f + scix, fix_S0, fix_S2);
625 real fShiftY = reduceIncr4ReturnSumHsimd(f + sciy, fiy_S0, fiy_S2);
626 real fShiftZ = reduceIncr4ReturnSumHsimd(f + sciz, fiz_S0, fiz_S2);
628 #ifdef CALC_SHIFTFORCES
629 fshift[ish3 + 0] += fShiftX;
630 fshift[ish3 + 1] += fShiftY;
631 fshift[ish3 + 2] += fShiftZ;
637 *Vc += reduce(vctot_S);
639 *Vvdw += reduce(Vvdwtot_S);
642 /* Outer loop uses 6 flops/iteration */
646 printf("atom pairs %d\n", npair);