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40 /* Unpack pointers for output */
41 real* f = out->f.data();
42 real* fshift = out->fshift.data();
45 real* Vvdw = out->VSvdw.data();
46 real* Vc = out->VSc.data();
48 real* Vvdw = out->Vvdw.data();
49 real* Vc = out->Vc.data();
53 const nbnxn_cj_t* l_cj;
56 gmx_bool do_LJ, half_LJ, do_coul;
57 int cjind0, cjind1, cjind;
61 int egps_ishift, egps_imask;
62 int egps_jshift, egps_jmask, egps_jstride;
64 real* vvdwtp[UNROLLI];
71 SimdReal ix_S0, iy_S0, iz_S0;
72 SimdReal ix_S1, iy_S1, iz_S1;
73 SimdReal ix_S2, iy_S2, iz_S2;
74 SimdReal ix_S3, iy_S3, iz_S3;
75 SimdReal fix_S0, fiy_S0, fiz_S0;
76 SimdReal fix_S1, fiy_S1, fiz_S1;
77 SimdReal fix_S2, fiy_S2, fiz_S2;
78 SimdReal fix_S3, fiy_S3, fiz_S3;
80 SimdReal diagonal_jmi_S;
81 #if UNROLLI == UNROLLJ
82 SimdBool diagonal_mask_S0, diagonal_mask_S1, diagonal_mask_S2, diagonal_mask_S3;
84 SimdBool diagonal_mask0_S0, diagonal_mask0_S1, diagonal_mask0_S2, diagonal_mask0_S3;
85 SimdBool diagonal_mask1_S0, diagonal_mask1_S1, diagonal_mask1_S2, diagonal_mask1_S3;
88 SimdBitMask filter_S0, filter_S1, filter_S2, filter_S3;
93 SimdReal iq_S0 = setZero();
94 SimdReal iq_S1 = setZero();
95 SimdReal iq_S2 = setZero();
96 SimdReal iq_S3 = setZero();
100 # ifdef CALC_ENERGIES
101 SimdReal hrc_3_S, moh_rc_S;
106 /* Coulomb table variables */
108 const real* tab_coul_F;
109 # if defined CALC_ENERGIES && !defined TAB_FDV0
110 const real gmx_unused* tab_coul_V;
112 # ifdef CALC_ENERGIES
117 #ifdef CALC_COUL_EWALD
118 SimdReal beta2_S, beta_S;
121 #if defined CALC_ENERGIES && (defined CALC_COUL_EWALD || defined CALC_COUL_TAB)
125 #if defined LJ_CUT && defined CALC_ENERGIES
126 SimdReal p6_cpot_S, p12_cpot_S;
130 SimdReal swV3_S, swV4_S, swV5_S;
131 SimdReal swF2_S, swF3_S, swF4_S;
133 #ifdef LJ_FORCE_SWITCH
135 SimdReal p6_fc2_S, p6_fc3_S;
136 SimdReal p12_fc2_S, p12_fc3_S;
137 # ifdef CALC_ENERGIES
138 SimdReal p6_vc3_S, p6_vc4_S;
139 SimdReal p12_vc3_S, p12_vc4_S;
140 SimdReal p6_6cpot_S, p12_12cpot_S;
144 real lj_ewaldcoeff2, lj_ewaldcoeff6_6;
145 SimdReal mone_S, half_S, lje_c2_S, lje_c6_6_S;
149 SimdReal hsig_i_S0, seps_i_S0;
150 SimdReal hsig_i_S1, seps_i_S1;
151 SimdReal hsig_i_S2, seps_i_S2;
152 SimdReal hsig_i_S3, seps_i_S3;
153 #endif /* LJ_COMB_LB */
157 #ifdef VDW_CUTOFF_CHECK
167 const nbnxn_atomdata_t::Params& nbatParams = nbat->params();
169 #if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM
170 const real* gmx_restrict ljc = nbatParams.lj_comb.data();
172 #if !(defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined FIX_LJ_C)
173 /* No combination rule used */
174 const real* gmx_restrict nbfp_ptr = nbatParams.nbfp_aligned.data();
175 const int* gmx_restrict type = nbatParams.type.data();
178 /* Load j-i for the first i */
179 diagonal_jmi_S = load<SimdReal>(nbat->simdMasks.diagonal_4xn_j_minus_i.data());
180 /* Generate all the diagonal masks as comparison results */
181 #if UNROLLI == UNROLLJ
182 diagonal_mask_S0 = (zero_S < diagonal_jmi_S);
183 diagonal_jmi_S = diagonal_jmi_S - one_S;
184 diagonal_mask_S1 = (zero_S < diagonal_jmi_S);
185 diagonal_jmi_S = diagonal_jmi_S - one_S;
186 diagonal_mask_S2 = (zero_S < diagonal_jmi_S);
187 diagonal_jmi_S = diagonal_jmi_S - one_S;
188 diagonal_mask_S3 = (zero_S < diagonal_jmi_S);
190 # if UNROLLI == 2 * UNROLLJ || 2 * UNROLLI == UNROLLJ
191 diagonal_mask0_S0 = (zero_S < diagonal_jmi_S);
192 diagonal_jmi_S = diagonal_jmi_S - one_S;
193 diagonal_mask0_S1 = (zero_S < diagonal_jmi_S);
194 diagonal_jmi_S = diagonal_jmi_S - one_S;
195 diagonal_mask0_S2 = (zero_S < diagonal_jmi_S);
196 diagonal_jmi_S = diagonal_jmi_S - one_S;
197 diagonal_mask0_S3 = (zero_S < diagonal_jmi_S);
198 diagonal_jmi_S = diagonal_jmi_S - one_S;
200 # if UNROLLI == 2 * UNROLLJ
201 /* Load j-i for the second half of the j-cluster */
202 diagonal_jmi_S = load<SimdReal>(nbat->simdMasks.diagonal_4xn_j_minus_i.data() + UNROLLJ);
205 diagonal_mask1_S0 = (zero_S < diagonal_jmi_S);
206 diagonal_jmi_S = diagonal_jmi_S - one_S;
207 diagonal_mask1_S1 = (zero_S < diagonal_jmi_S);
208 diagonal_jmi_S = diagonal_jmi_S - one_S;
209 diagonal_mask1_S2 = (zero_S < diagonal_jmi_S);
210 diagonal_jmi_S = diagonal_jmi_S - one_S;
211 diagonal_mask1_S3 = (zero_S < diagonal_jmi_S);
215 #if GMX_DOUBLE && !GMX_SIMD_HAVE_INT32_LOGICAL
216 const std::uint64_t* gmx_restrict exclusion_filter = nbat->simdMasks.exclusion_filter64.data();
218 const std::uint32_t* gmx_restrict exclusion_filter = nbat->simdMasks.exclusion_filter.data();
221 /* Here we cast the exclusion filters from unsigned * to int * or real *.
222 * Since we only check bits, the actual value they represent does not
223 * matter, as long as both filter and mask data are treated the same way.
225 #if GMX_SIMD_HAVE_INT32_LOGICAL
226 filter_S0 = load<SimdBitMask>(reinterpret_cast<const int*>(exclusion_filter + 0 * UNROLLJ));
227 filter_S1 = load<SimdBitMask>(reinterpret_cast<const int*>(exclusion_filter + 1 * UNROLLJ));
228 filter_S2 = load<SimdBitMask>(reinterpret_cast<const int*>(exclusion_filter + 2 * UNROLLJ));
229 filter_S3 = load<SimdBitMask>(reinterpret_cast<const int*>(exclusion_filter + 3 * UNROLLJ));
231 filter_S0 = load<SimdBitMask>(reinterpret_cast<const real*>(exclusion_filter + 0 * UNROLLJ));
232 filter_S1 = load<SimdBitMask>(reinterpret_cast<const real*>(exclusion_filter + 1 * UNROLLJ));
233 filter_S2 = load<SimdBitMask>(reinterpret_cast<const real*>(exclusion_filter + 2 * UNROLLJ));
234 filter_S3 = load<SimdBitMask>(reinterpret_cast<const real*>(exclusion_filter + 3 * UNROLLJ));
238 /* Reaction-field constants */
239 mrc_3_S = SimdReal(-2 * ic->k_rf);
240 # ifdef CALC_ENERGIES
241 hrc_3_S = SimdReal(ic->k_rf);
242 moh_rc_S = SimdReal(-ic->c_rf);
248 invtsp_S = SimdReal(ic->coulombEwaldTables->scale);
249 # ifdef CALC_ENERGIES
250 mhalfsp_S = SimdReal(-0.5_real / ic->coulombEwaldTables->scale);
254 tab_coul_F = ic->coulombEwaldTables->tableFDV0.data();
256 tab_coul_F = ic->coulombEwaldTables->tableF.data();
257 # ifdef CALC_ENERGIES
258 tab_coul_V = ic->coulombEwaldTables->tableV.data();
261 #endif /* CALC_COUL_TAB */
263 #ifdef CALC_COUL_EWALD
264 beta2_S = SimdReal(ic->ewaldcoeff_q * ic->ewaldcoeff_q);
265 beta_S = SimdReal(ic->ewaldcoeff_q);
268 #if (defined CALC_COUL_TAB || defined CALC_COUL_EWALD) && defined CALC_ENERGIES
269 sh_ewald_S = SimdReal(ic->sh_ewald);
272 /* LJ function constants */
273 #if defined CALC_ENERGIES || defined LJ_POT_SWITCH
274 SimdReal sixth_S(1.0 / 6.0);
275 SimdReal twelveth_S(1.0 / 12.0);
278 #if defined LJ_CUT && defined CALC_ENERGIES
279 /* We shift the potential by cpot, which can be zero */
280 p6_cpot_S = SimdReal(ic->dispersion_shift.cpot);
281 p12_cpot_S = SimdReal(ic->repulsion_shift.cpot);
284 rswitch_S = SimdReal(ic->rvdw_switch);
285 swV3_S = SimdReal(ic->vdw_switch.c3);
286 swV4_S = SimdReal(ic->vdw_switch.c4);
287 swV5_S = SimdReal(ic->vdw_switch.c5);
288 swF2_S = SimdReal(3 * ic->vdw_switch.c3);
289 swF3_S = SimdReal(4 * ic->vdw_switch.c4);
290 swF4_S = SimdReal(5 * ic->vdw_switch.c5);
292 #ifdef LJ_FORCE_SWITCH
293 rswitch_S = SimdReal(ic->rvdw_switch);
294 p6_fc2_S = SimdReal(ic->dispersion_shift.c2);
295 p6_fc3_S = SimdReal(ic->dispersion_shift.c3);
296 p12_fc2_S = SimdReal(ic->repulsion_shift.c2);
297 p12_fc3_S = SimdReal(ic->repulsion_shift.c3);
298 # ifdef CALC_ENERGIES
300 SimdReal mthird_S(-1.0 / 3.0);
301 SimdReal mfourth_S(-1.0 / 4.0);
303 p6_vc3_S = mthird_S * p6_fc2_S;
304 p6_vc4_S = mfourth_S * p6_fc3_S;
305 p6_6cpot_S = SimdReal(ic->dispersion_shift.cpot / 6);
306 p12_vc3_S = mthird_S * p12_fc2_S;
307 p12_vc4_S = mfourth_S * p12_fc3_S;
308 p12_12cpot_S = SimdReal(ic->repulsion_shift.cpot / 12);
313 mone_S = SimdReal(-1.0);
314 half_S = SimdReal(0.5);
315 lj_ewaldcoeff2 = ic->ewaldcoeff_lj * ic->ewaldcoeff_lj;
316 lj_ewaldcoeff6_6 = lj_ewaldcoeff2 * lj_ewaldcoeff2 * lj_ewaldcoeff2 / 6;
317 lje_c2_S = SimdReal(lj_ewaldcoeff2);
318 lje_c6_6_S = SimdReal(lj_ewaldcoeff6_6);
319 # ifdef CALC_ENERGIES
320 /* Determine the grid potential at the cut-off */
321 SimdReal lje_vc_S(ic->sh_lj_ewald);
325 /* The kernel either supports rcoulomb = rvdw or rcoulomb >= rvdw */
326 rc2_S = SimdReal(ic->rcoulomb * ic->rcoulomb);
327 #ifdef VDW_CUTOFF_CHECK
328 rcvdw2_S = SimdReal(ic->rvdw * ic->rvdw);
331 minRsq_S = SimdReal(NBNXN_MIN_RSQ);
333 const real* gmx_restrict q = nbatParams.q.data();
334 const real facel = ic->epsfac;
335 const real* gmx_restrict shiftvec = shift_vec[0];
336 const real* gmx_restrict x = nbat->x().data();
339 alignas(GMX_SIMD_ALIGNMENT) real pvdw_c6[2 * UNROLLI * UNROLLJ];
340 real* pvdw_c12 = pvdw_c6 + UNROLLI * UNROLLJ;
342 for (int jp = 0; jp < UNROLLJ; jp++)
344 pvdw_c6[0 * UNROLLJ + jp] = nbat->nbfp[0 * 2];
345 pvdw_c6[1 * UNROLLJ + jp] = nbat->nbfp[0 * 2];
346 pvdw_c6[2 * UNROLLJ + jp] = nbat->nbfp[0 * 2];
347 pvdw_c6[3 * UNROLLJ + jp] = nbat->nbfp[0 * 2];
349 pvdw_c12[0 * UNROLLJ + jp] = nbat->nbfp[0 * 2 + 1];
350 pvdw_c12[1 * UNROLLJ + jp] = nbat->nbfp[0 * 2 + 1];
351 pvdw_c12[2 * UNROLLJ + jp] = nbat->nbfp[0 * 2 + 1];
352 pvdw_c12[3 * UNROLLJ + jp] = nbat->nbfp[0 * 2 + 1];
354 SimdReal c6_S0 = load<SimdReal>(pvdw_c6 + 0 * UNROLLJ);
355 SimdReal c6_S1 = load<SimdReal>(pvdw_c6 + 1 * UNROLLJ);
356 SimdReal c6_S2 = load<SimdReal>(pvdw_c6 + 2 * UNROLLJ);
357 SimdReal c6_S3 = load<SimdReal>(pvdw_c6 + 3 * UNROLLJ);
359 SimdReal c12_S0 = load<SimdReal>(pvdw_c12 + 0 * UNROLLJ);
360 SimdReal c12_S1 = load<SimdReal>(pvdw_c12 + 1 * UNROLLJ);
361 SimdReal c12_S2 = load<SimdReal>(pvdw_c12 + 2 * UNROLLJ);
362 SimdReal c12_S3 = load<SimdReal>(pvdw_c12 + 3 * UNROLLJ);
363 #endif /* FIX_LJ_C */
366 egps_ishift = nbatParams.neg_2log;
367 egps_imask = (1 << egps_ishift) - 1;
368 egps_jshift = 2 * nbatParams.neg_2log;
369 egps_jmask = (1 << egps_jshift) - 1;
370 egps_jstride = (UNROLLJ >> 1) * UNROLLJ;
371 /* Major division is over i-particle energy groups, determine the stride */
372 Vstride_i = nbatParams.nenergrp * (1 << nbatParams.neg_2log) * egps_jstride;
375 l_cj = nbl->cj.data();
379 for (const nbnxn_ci_t& ciEntry : nbl->ci)
381 ish = (ciEntry.shift & NBNXN_CI_SHIFT);
383 cjind0 = ciEntry.cj_ind_start;
384 cjind1 = ciEntry.cj_ind_end;
386 ci_sh = (ish == CENTRAL ? ci : -1);
388 shX_S = SimdReal(shiftvec[ish3]);
389 shY_S = SimdReal(shiftvec[ish3 + 1]);
390 shZ_S = SimdReal(shiftvec[ish3 + 2]);
393 int sci = ci * STRIDE;
394 int scix = sci * DIM;
395 # if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
399 int sci = (ci >> 1) * STRIDE;
400 int scix = sci * DIM + (ci & 1) * (STRIDE >> 1);
401 # if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
402 int sci2 = sci * 2 + (ci & 1) * (STRIDE >> 1);
404 sci += (ci & 1) * (STRIDE >> 1);
407 /* We have 5 LJ/C combinations, but use only three inner loops,
408 * as the other combinations are unlikely and/or not much faster:
409 * inner half-LJ + C for half-LJ + C / no-LJ + C
410 * inner LJ + C for full-LJ + C
411 * inner LJ for full-LJ + no-C / half-LJ + no-C
413 do_LJ = ((ciEntry.shift & NBNXN_CI_DO_LJ(0)) != 0);
414 do_coul = ((ciEntry.shift & NBNXN_CI_DO_COUL(0)) != 0);
415 half_LJ = (((ciEntry.shift & NBNXN_CI_HALF_LJ(0)) != 0) || !do_LJ) && do_coul;
418 egps_i = nbatParams.energrp[ci];
422 for (ia = 0; ia < UNROLLI; ia++)
424 egp_ia = (egps_i >> (ia * egps_ishift)) & egps_imask;
425 vvdwtp[ia] = Vvdw + egp_ia * Vstride_i;
426 vctp[ia] = Vc + egp_ia * Vstride_i;
432 # ifdef LJ_EWALD_GEOM
433 gmx_bool do_self = TRUE;
435 gmx_bool do_self = do_coul;
438 if (do_self && l_cj[ciEntry.cj_ind_start].cj == ci_sh)
441 if (do_self && l_cj[ciEntry.cj_ind_start].cj == (ci_sh << 1))
444 if (do_self && l_cj[ciEntry.cj_ind_start].cj == (ci_sh >> 1))
453 Vc_sub_self = 0.5 * ic->c_rf;
455 # ifdef CALC_COUL_TAB
457 Vc_sub_self = 0.5 * tab_coul_F[2];
459 Vc_sub_self = 0.5 * tab_coul_V[0];
462 # ifdef CALC_COUL_EWALD
464 Vc_sub_self = 0.5 * ic->ewaldcoeff_q * M_2_SQRTPI;
467 for (ia = 0; ia < UNROLLI; ia++)
472 # ifdef ENERGY_GROUPS
473 vctp[ia][((egps_i >> (ia * egps_ishift)) & egps_imask) * egps_jstride]
477 -= facel * qi * qi * Vc_sub_self;
481 # ifdef LJ_EWALD_GEOM
485 for (ia = 0; ia < UNROLLI; ia++)
489 c6_i = nbatParams.nbfp[nbatParams.type[sci + ia] * (nbatParams.numTypes + 1) * 2]
491 # ifdef ENERGY_GROUPS
492 vvdwtp[ia][((egps_i >> (ia * egps_ishift)) & egps_imask) * egps_jstride]
496 += 0.5 * c6_i * lj_ewaldcoeff6_6;
499 # endif /* LJ_EWALD_GEOM */
503 /* Load i atom data */
504 int sciy = scix + STRIDE;
505 int sciz = sciy + STRIDE;
506 ix_S0 = SimdReal(x[scix]) + shX_S;
507 ix_S1 = SimdReal(x[scix + 1]) + shX_S;
508 ix_S2 = SimdReal(x[scix + 2]) + shX_S;
509 ix_S3 = SimdReal(x[scix + 3]) + shX_S;
510 iy_S0 = SimdReal(x[sciy]) + shY_S;
511 iy_S1 = SimdReal(x[sciy + 1]) + shY_S;
512 iy_S2 = SimdReal(x[sciy + 2]) + shY_S;
513 iy_S3 = SimdReal(x[sciy + 3]) + shY_S;
514 iz_S0 = SimdReal(x[sciz]) + shZ_S;
515 iz_S1 = SimdReal(x[sciz + 1]) + shZ_S;
516 iz_S2 = SimdReal(x[sciz + 2]) + shZ_S;
517 iz_S3 = SimdReal(x[sciz + 3]) + shZ_S;
521 iq_S0 = SimdReal(facel * q[sci]);
522 iq_S1 = SimdReal(facel * q[sci + 1]);
523 iq_S2 = SimdReal(facel * q[sci + 2]);
524 iq_S3 = SimdReal(facel * q[sci + 3]);
528 hsig_i_S0 = SimdReal(ljc[sci2 + 0]);
529 hsig_i_S1 = SimdReal(ljc[sci2 + 1]);
530 hsig_i_S2 = SimdReal(ljc[sci2 + 2]);
531 hsig_i_S3 = SimdReal(ljc[sci2 + 3]);
532 seps_i_S0 = SimdReal(ljc[sci2 + STRIDE + 0]);
533 seps_i_S1 = SimdReal(ljc[sci2 + STRIDE + 1]);
534 seps_i_S2 = SimdReal(ljc[sci2 + STRIDE + 2]);
535 seps_i_S3 = SimdReal(ljc[sci2 + STRIDE + 3]);
538 SimdReal c6s_S0 = SimdReal(ljc[sci2 + 0]);
539 SimdReal c6s_S1 = SimdReal(ljc[sci2 + 1]);
540 SimdReal c6s_S2, c6s_S3;
543 c6s_S2 = SimdReal(ljc[sci2 + 2]);
544 c6s_S3 = SimdReal(ljc[sci2 + 3]);
551 SimdReal c12s_S0 = SimdReal(ljc[sci2 + STRIDE + 0]);
552 SimdReal c12s_S1 = SimdReal(ljc[sci2 + STRIDE + 1]);
553 SimdReal c12s_S2, c12s_S3;
556 c12s_S2 = SimdReal(ljc[sci2 + STRIDE + 2]);
557 c12s_S3 = SimdReal(ljc[sci2 + STRIDE + 3]);
565 const int numTypes = nbatParams.numTypes;
566 const real* nbfp0 = nbfp_ptr + type[sci] * numTypes * c_simdBestPairAlignment;
567 const real* nbfp1 = nbfp_ptr + type[sci + 1] * numTypes * c_simdBestPairAlignment;
568 const real *nbfp2 = nullptr, *nbfp3 = nullptr;
571 nbfp2 = nbfp_ptr + type[sci + 2] * numTypes * c_simdBestPairAlignment;
572 nbfp3 = nbfp_ptr + type[sci + 3] * numTypes * c_simdBestPairAlignment;
577 /* We need the geometrically combined C6 for the PME grid correction */
578 SimdReal c6s_S0 = SimdReal(ljc[sci2 + 0]);
579 SimdReal c6s_S1 = SimdReal(ljc[sci2 + 1]);
580 SimdReal c6s_S2, c6s_S3;
583 c6s_S2 = SimdReal(ljc[sci2 + 2]);
584 c6s_S3 = SimdReal(ljc[sci2 + 3]);
588 /* Zero the potential energy for this list */
590 SimdReal Vvdwtot_S = setZero();
591 SimdReal vctot_S = setZero();
594 /* Clear i atom forces */
610 /* Currently all kernels use (at least half) LJ */
614 /* Coulomb: all i-atoms, LJ: first half i-atoms */
618 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
620 #include "kernel_inner.h"
624 for (; (cjind < cjind1); cjind++)
626 #include "kernel_inner.h"
633 /* Coulomb: all i-atoms, LJ: all i-atoms */
636 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
638 #include "kernel_inner.h"
642 for (; (cjind < cjind1); cjind++)
644 #include "kernel_inner.h"
650 /* Coulomb: none, LJ: all i-atoms */
652 while (cjind < cjind1 && nbl->cj[cjind].excl != NBNXN_INTERACTION_MASK_ALL)
654 #include "kernel_inner.h"
658 for (; (cjind < cjind1); cjind++)
660 #include "kernel_inner.h"
664 ninner += cjind1 - cjind0;
666 /* Add accumulated i-forces to the force array */
667 real fShiftX = reduceIncr4ReturnSum(f + scix, fix_S0, fix_S1, fix_S2, fix_S3);
668 real fShiftY = reduceIncr4ReturnSum(f + sciy, fiy_S0, fiy_S1, fiy_S2, fiy_S3);
669 real fShiftZ = reduceIncr4ReturnSum(f + sciz, fiz_S0, fiz_S1, fiz_S2, fiz_S3);
672 #ifdef CALC_SHIFTFORCES
673 fshift[ish3 + 0] += fShiftX;
674 fshift[ish3 + 1] += fShiftY;
675 fshift[ish3 + 2] += fShiftZ;
681 *Vc += reduce(vctot_S);
684 *Vvdw += reduce(Vvdwtot_S);
687 /* Outer loop uses 6 flops/iteration */
691 printf("atom pairs %d\n", npair);