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40 #include "gromacs/legacyheaders/chargegroup.h"
41 #include "gromacs/legacyheaders/domdec.h"
42 #include "gromacs/legacyheaders/domdec_network.h"
43 #include "gromacs/legacyheaders/force.h"
44 #include "gromacs/legacyheaders/gmx_ga2la.h"
45 #include "gromacs/legacyheaders/gmx_omp_nthreads.h"
46 #include "gromacs/legacyheaders/names.h"
47 #include "gromacs/legacyheaders/network.h"
48 #include "gromacs/legacyheaders/typedefs.h"
49 #include "gromacs/legacyheaders/vsite.h"
50 #include "gromacs/legacyheaders/types/commrec.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/pbcutil/mshift.h"
53 #include "gromacs/pbcutil/pbc.h"
54 #include "gromacs/topology/mtop_util.h"
55 #include "gromacs/topology/topsort.h"
56 #include "gromacs/utility/cstringutil.h"
57 #include "gromacs/utility/fatalerror.h"
58 #include "gromacs/utility/gmxassert.h"
59 #include "gromacs/utility/smalloc.h"
61 /* for dd_init_local_state */
62 #define NITEM_DD_INIT_LOCAL_STATE 5
65 int *index; /* Index for each atom into il */
66 int *il; /* ftype|type|a0|...|an|ftype|... */
67 } gmx_reverse_ilist_t;
76 typedef struct gmx_reverse_top {
77 gmx_bool bExclRequired; /* Do we require all exclusions to be assigned? */
78 gmx_bool bConstr; /* Are there constraints in this revserse top? */
79 gmx_bool bSettle; /* Are there settles in this revserse top? */
80 gmx_bool bBCheck; /* All bonded interactions have to be assigned? */
81 gmx_bool bMultiCGmols; /* Are the multi charge-group molecules? */
82 gmx_reverse_ilist_t *ril_mt; /* Reverse ilist for all moltypes */
84 int ilsort; /* The sorting state of bondeds for free energy */
85 gmx_molblock_ind_t *mbi;
88 /* Work data structures for multi-threading */
92 int **vsite_pbc_nalloc;
94 t_blocka *excl_thread;
95 int *excl_count_thread;
97 /* Pointers only used for an error message */
98 gmx_mtop_t *err_top_global;
99 gmx_localtop_t *err_top_local;
102 static int nral_rt(int ftype)
104 /* Returns the number of atom entries for il in gmx_reverse_top_t */
108 if (interaction_function[ftype].flags & IF_VSITE)
110 /* With vsites the reverse topology contains
111 * two extra entries for PBC.
119 /* This function tells which interactions need to be assigned exactly once */
120 static gmx_bool dd_check_ftype(int ftype, gmx_bool bBCheck,
121 gmx_bool bConstr, gmx_bool bSettle)
123 return (((interaction_function[ftype].flags & IF_BOND) &&
124 !(interaction_function[ftype].flags & IF_VSITE) &&
125 (bBCheck || !(interaction_function[ftype].flags & IF_LIMZERO))) ||
126 (bConstr && (ftype == F_CONSTR || ftype == F_CONSTRNC)) ||
127 (bSettle && ftype == F_SETTLE));
130 static void print_error_header(FILE *fplog, char *moltypename, int nprint)
132 fprintf(fplog, "\nMolecule type '%s'\n", moltypename);
133 fprintf(stderr, "\nMolecule type '%s'\n", moltypename);
135 "the first %d missing interactions, except for exclusions:\n",
138 "the first %d missing interactions, except for exclusions:\n",
142 static void print_missing_interactions_mb(FILE *fplog, t_commrec *cr,
143 gmx_reverse_top_t *rt,
145 gmx_reverse_ilist_t *ril,
146 int a_start, int a_end,
147 int nat_mol, int nmol,
150 int nril_mol, *assigned, *gatindex;
151 int ftype, ftype_j, nral, i, j_mol, j, a0, a0_mol, mol, a;
157 nril_mol = ril->index[nat_mol];
158 snew(assigned, nmol*nril_mol);
160 gatindex = cr->dd->gatindex;
161 for (ftype = 0; ftype < F_NRE; ftype++)
163 if (dd_check_ftype(ftype, rt->bBCheck, rt->bConstr, rt->bSettle))
166 il = &idef->il[ftype];
168 for (i = 0; i < il->nr; i += 1+nral)
170 a0 = gatindex[ia[1]];
171 /* Check if this interaction is in
172 * the currently checked molblock.
174 if (a0 >= a_start && a0 < a_end)
176 mol = (a0 - a_start)/nat_mol;
177 a0_mol = (a0 - a_start) - mol*nat_mol;
178 j_mol = ril->index[a0_mol];
180 while (j_mol < ril->index[a0_mol+1] && !bFound)
182 j = mol*nril_mol + j_mol;
183 ftype_j = ril->il[j_mol];
184 /* Here we need to check if this interaction has
185 * not already been assigned, since we could have
186 * multiply defined interactions.
188 if (ftype == ftype_j && ia[0] == ril->il[j_mol+1] &&
191 /* Check the atoms */
193 for (a = 0; a < nral; a++)
195 if (gatindex[ia[1+a]] !=
196 a_start + mol*nat_mol + ril->il[j_mol+2+a])
206 j_mol += 2 + nral_rt(ftype_j);
210 gmx_incons("Some interactions seem to be assigned multiple times");
218 gmx_sumi(nmol*nril_mol, assigned, cr);
222 for (mol = 0; mol < nmol; mol++)
225 while (j_mol < nril_mol)
227 ftype = ril->il[j_mol];
229 j = mol*nril_mol + j_mol;
230 if (assigned[j] == 0 &&
231 !(interaction_function[ftype].flags & IF_VSITE))
233 if (DDMASTER(cr->dd))
237 print_error_header(fplog, moltypename, nprint);
239 fprintf(fplog, "%20s atoms",
240 interaction_function[ftype].longname);
241 fprintf(stderr, "%20s atoms",
242 interaction_function[ftype].longname);
243 for (a = 0; a < nral; a++)
245 fprintf(fplog, "%5d", ril->il[j_mol+2+a]+1);
246 fprintf(stderr, "%5d", ril->il[j_mol+2+a]+1);
251 fprintf(stderr, " ");
254 fprintf(fplog, " global");
255 fprintf(stderr, " global");
256 for (a = 0; a < nral; a++)
258 fprintf(fplog, "%6d",
259 a_start+mol*nat_mol+ril->il[j_mol+2+a]+1);
260 fprintf(stderr, "%6d",
261 a_start+mol*nat_mol+ril->il[j_mol+2+a]+1);
263 fprintf(fplog, "\n");
264 fprintf(stderr, "\n");
272 j_mol += 2 + nral_rt(ftype);
279 static void print_missing_interactions_atoms(FILE *fplog, t_commrec *cr,
280 gmx_mtop_t *mtop, t_idef *idef)
282 int mb, a_start, a_end;
283 gmx_molblock_t *molb;
284 gmx_reverse_top_t *rt;
286 rt = cr->dd->reverse_top;
288 /* Print the atoms in the missing interactions per molblock */
290 for (mb = 0; mb < mtop->nmolblock; mb++)
292 molb = &mtop->molblock[mb];
294 a_end = a_start + molb->nmol*molb->natoms_mol;
296 print_missing_interactions_mb(fplog, cr, rt,
297 *(mtop->moltype[molb->type].name),
298 &rt->ril_mt[molb->type],
299 a_start, a_end, molb->natoms_mol,
305 void dd_print_missing_interactions(FILE *fplog, t_commrec *cr, int local_count, gmx_mtop_t *top_global, t_state *state_local)
307 int ndiff_tot, cl[F_NRE], n, ndiff, rest_global, rest_local;
311 gmx_mtop_t *err_top_global;
312 gmx_localtop_t *err_top_local;
316 err_top_global = dd->reverse_top->err_top_global;
317 err_top_local = dd->reverse_top->err_top_local;
321 fprintf(fplog, "\nNot all bonded interactions have been properly assigned to the domain decomposition cells\n");
325 ndiff_tot = local_count - dd->nbonded_global;
327 for (ftype = 0; ftype < F_NRE; ftype++)
330 cl[ftype] = err_top_local->idef.il[ftype].nr/(1+nral);
333 gmx_sumi(F_NRE, cl, cr);
339 fprintf(fplog, "\nA list of missing interactions:\n");
341 fprintf(stderr, "\nA list of missing interactions:\n");
342 rest_global = dd->nbonded_global;
343 rest_local = local_count;
344 for (ftype = 0; ftype < F_NRE; ftype++)
346 /* In the reverse and local top all constraints are merged
347 * into F_CONSTR. So in the if statement we skip F_CONSTRNC
348 * and add these constraints when doing F_CONSTR.
350 if (((interaction_function[ftype].flags & IF_BOND) &&
351 (dd->reverse_top->bBCheck
352 || !(interaction_function[ftype].flags & IF_LIMZERO)))
353 || (dd->reverse_top->bConstr && ftype == F_CONSTR)
354 || (dd->reverse_top->bSettle && ftype == F_SETTLE))
356 n = gmx_mtop_ftype_count(err_top_global, ftype);
357 if (ftype == F_CONSTR)
359 n += gmx_mtop_ftype_count(err_top_global, F_CONSTRNC);
361 ndiff = cl[ftype] - n;
364 sprintf(buf, "%20s of %6d missing %6d",
365 interaction_function[ftype].longname, n, -ndiff);
368 fprintf(fplog, "%s\n", buf);
370 fprintf(stderr, "%s\n", buf);
373 rest_local -= cl[ftype];
377 ndiff = rest_local - rest_global;
380 sprintf(buf, "%20s of %6d missing %6d", "exclusions",
381 rest_global, -ndiff);
384 fprintf(fplog, "%s\n", buf);
386 fprintf(stderr, "%s\n", buf);
390 print_missing_interactions_atoms(fplog, cr, err_top_global,
391 &err_top_local->idef);
392 write_dd_pdb("dd_dump_err", 0, "dump", top_global, cr,
393 -1, state_local->x, state_local->box);
398 gmx_incons("One or more interactions were multiple assigned in the domain decompostion");
402 gmx_fatal(FARGS, "%d of the %d bonded interactions could not be calculated because some atoms involved moved further apart than the multi-body cut-off distance (%g nm) or the two-body cut-off distance (%g nm), see option -rdd, for pairs and tabulated bonds also see option -ddcheck", -ndiff_tot, cr->dd->nbonded_global, dd_cutoff_mbody(cr->dd), dd_cutoff_twobody(cr->dd));
407 static void global_atomnr_to_moltype_ind(gmx_reverse_top_t *rt, int i_gl,
408 int *mb, int *mt, int *mol, int *i_mol)
410 gmx_molblock_ind_t *mbi = rt->mbi;
412 int end = rt->nmolblock; /* exclusive */
415 /* binary search for molblock_ind */
419 if (i_gl >= mbi[mid].a_end)
423 else if (i_gl < mbi[mid].a_start)
437 *mol = (i_gl - mbi->a_start) / mbi->natoms_mol;
438 *i_mol = (i_gl - mbi->a_start) - (*mol)*mbi->natoms_mol;
441 static int count_excls(t_block *cgs, t_blocka *excls, int *n_intercg_excl)
443 int n, cg, at0, at1, at, excl, atj;
447 for (cg = 0; cg < cgs->nr; cg++)
449 at0 = cgs->index[cg];
450 at1 = cgs->index[cg+1];
451 for (at = at0; at < at1; at++)
453 for (excl = excls->index[at]; excl < excls->index[at+1]; excl++)
455 atj = excls->a[excl];
459 if (atj < at0 || atj >= at1)
471 static int low_make_reverse_ilist(t_ilist *il_mt, t_atom *atom,
474 gmx_bool bConstr, gmx_bool bSettle,
476 int *r_index, int *r_il,
477 gmx_bool bLinkToAllAtoms,
480 int ftype, nral, i, j, nlink, link;
488 for (ftype = 0; ftype < F_NRE; ftype++)
490 if ((interaction_function[ftype].flags & (IF_BOND | IF_VSITE)) ||
491 (bConstr && (ftype == F_CONSTR || ftype == F_CONSTRNC)) ||
492 (bSettle && ftype == F_SETTLE))
494 bVSite = (interaction_function[ftype].flags & IF_VSITE);
497 for (i = 0; i < il->nr; i += 1+nral)
504 /* We don't need the virtual sites for the cg-links */
514 /* Couple to the first atom in the interaction */
517 for (link = 0; link < nlink; link++)
522 r_il[r_index[a]+count[a]] =
523 (ftype == F_CONSTRNC ? F_CONSTR : ftype);
524 r_il[r_index[a]+count[a]+1] = ia[0];
525 for (j = 1; j < 1+nral; j++)
527 /* Store the molecular atom number */
528 r_il[r_index[a]+count[a]+1+j] = ia[j];
531 if (interaction_function[ftype].flags & IF_VSITE)
535 /* Add an entry to iatoms for storing
536 * which of the constructing atoms are
539 r_il[r_index[a]+count[a]+2+nral] = 0;
540 for (j = 2; j < 1+nral; j++)
542 if (atom[ia[j]].ptype == eptVSite)
544 r_il[r_index[a]+count[a]+2+nral] |= (2<<j);
547 /* Store vsite pbc atom in a second extra entry */
548 r_il[r_index[a]+count[a]+2+nral+1] =
549 (vsite_pbc ? vsite_pbc[ftype-F_VSITE2][i/(1+nral)] : -2);
554 /* We do not count vsites since they are always
555 * uniquely assigned and can be assigned
556 * to multiple nodes with recursive vsites.
559 !(interaction_function[ftype].flags & IF_LIMZERO))
564 count[a] += 2 + nral_rt(ftype);
573 static int make_reverse_ilist(gmx_moltype_t *molt,
575 gmx_bool bConstr, gmx_bool bSettle,
577 gmx_bool bLinkToAllAtoms,
578 gmx_reverse_ilist_t *ril_mt)
580 int nat_mt, *count, i, nint_mt;
582 /* Count the interactions */
583 nat_mt = molt->atoms.nr;
585 low_make_reverse_ilist(molt->ilist, molt->atoms.atom, vsite_pbc,
587 bConstr, bSettle, bBCheck, NULL, NULL,
588 bLinkToAllAtoms, FALSE);
590 snew(ril_mt->index, nat_mt+1);
591 ril_mt->index[0] = 0;
592 for (i = 0; i < nat_mt; i++)
594 ril_mt->index[i+1] = ril_mt->index[i] + count[i];
597 snew(ril_mt->il, ril_mt->index[nat_mt]);
599 /* Store the interactions */
601 low_make_reverse_ilist(molt->ilist, molt->atoms.atom, vsite_pbc,
603 bConstr, bSettle, bBCheck,
604 ril_mt->index, ril_mt->il,
605 bLinkToAllAtoms, TRUE);
612 static void destroy_reverse_ilist(gmx_reverse_ilist_t *ril)
618 static gmx_reverse_top_t *make_reverse_top(gmx_mtop_t *mtop, gmx_bool bFE,
619 int ***vsite_pbc_molt,
620 gmx_bool bConstr, gmx_bool bSettle,
621 gmx_bool bBCheck, int *nint)
624 gmx_reverse_top_t *rt;
631 /* Should we include constraints (for SHAKE) in rt? */
632 rt->bConstr = bConstr;
633 rt->bSettle = bSettle;
634 rt->bBCheck = bBCheck;
636 rt->bMultiCGmols = FALSE;
637 snew(nint_mt, mtop->nmoltype);
638 snew(rt->ril_mt, mtop->nmoltype);
639 rt->ril_mt_tot_size = 0;
640 for (mt = 0; mt < mtop->nmoltype; mt++)
642 molt = &mtop->moltype[mt];
643 if (molt->cgs.nr > 1)
645 rt->bMultiCGmols = TRUE;
648 /* Make the atom to interaction list for this molecule type */
650 make_reverse_ilist(molt, vsite_pbc_molt ? vsite_pbc_molt[mt] : NULL,
651 rt->bConstr, rt->bSettle, rt->bBCheck, FALSE,
654 rt->ril_mt_tot_size += rt->ril_mt[mt].index[molt->atoms.nr];
658 fprintf(debug, "The total size of the atom to interaction index is %d integers\n", rt->ril_mt_tot_size);
662 for (mb = 0; mb < mtop->nmolblock; mb++)
664 *nint += mtop->molblock[mb].nmol*nint_mt[mtop->molblock[mb].type];
668 if (bFE && gmx_mtop_bondeds_free_energy(mtop))
670 rt->ilsort = ilsortFE_UNSORTED;
674 rt->ilsort = ilsortNO_FE;
677 /* Make a molblock index for fast searching */
678 snew(rt->mbi, mtop->nmolblock);
679 rt->nmolblock = mtop->nmolblock;
681 for (mb = 0; mb < mtop->nmolblock; mb++)
683 rt->mbi[mb].a_start = i;
684 i += mtop->molblock[mb].nmol*mtop->molblock[mb].natoms_mol;
685 rt->mbi[mb].a_end = i;
686 rt->mbi[mb].natoms_mol = mtop->molblock[mb].natoms_mol;
687 rt->mbi[mb].type = mtop->molblock[mb].type;
690 rt->nthread = gmx_omp_nthreads_get(emntDomdec);
691 snew(rt->idef_thread, rt->nthread);
692 if (vsite_pbc_molt != NULL)
694 snew(rt->vsite_pbc, rt->nthread);
695 snew(rt->vsite_pbc_nalloc, rt->nthread);
696 for (thread = 0; thread < rt->nthread; thread++)
698 snew(rt->vsite_pbc[thread], F_VSITEN-F_VSITE2+1);
699 snew(rt->vsite_pbc_nalloc[thread], F_VSITEN-F_VSITE2+1);
702 snew(rt->nbonded_thread, rt->nthread);
703 snew(rt->excl_thread, rt->nthread);
704 snew(rt->excl_count_thread, rt->nthread);
709 void dd_make_reverse_top(FILE *fplog,
710 gmx_domdec_t *dd, gmx_mtop_t *mtop,
712 t_inputrec *ir, gmx_bool bBCheck)
714 int mb, nexcl, nexcl_icg;
715 gmx_molblock_t *molb;
720 fprintf(fplog, "\nLinking all bonded interactions to atoms\n");
723 /* If normal and/or settle constraints act only within charge groups,
724 * we can store them in the reverse top and simply assign them to domains.
725 * Otherwise we need to assign them to multiple domains and set up
726 * the parallel version constraint algoirthm(s).
729 dd->reverse_top = make_reverse_top(mtop, ir->efep != efepNO,
730 vsite ? vsite->vsite_pbc_molt : NULL,
731 !dd->bInterCGcons, !dd->bInterCGsettles,
732 bBCheck, &dd->nbonded_global);
734 if (dd->reverse_top->ril_mt_tot_size >= 200000 &&
736 mtop->nmolblock == 1 && mtop->molblock[0].nmol == 1)
738 /* mtop comes from a pre Gromacs 4 tpr file */
739 const char *note = "NOTE: The tpr file used for this simulation is in an old format, for less memory usage and possibly more performance create a new tpr file with an up to date version of grompp";
742 fprintf(fplog, "\n%s\n\n", note);
746 fprintf(stderr, "\n%s\n\n", note);
750 dd->reverse_top->bExclRequired = IR_EXCL_FORCES(*ir);
753 dd->n_intercg_excl = 0;
754 for (mb = 0; mb < mtop->nmolblock; mb++)
756 molb = &mtop->molblock[mb];
757 molt = &mtop->moltype[molb->type];
758 nexcl += molb->nmol*count_excls(&molt->cgs, &molt->excls, &nexcl_icg);
759 dd->n_intercg_excl += molb->nmol*nexcl_icg;
761 if (dd->reverse_top->bExclRequired)
763 dd->nbonded_global += nexcl;
764 if (EEL_FULL(ir->coulombtype) && dd->n_intercg_excl > 0 && fplog)
766 fprintf(fplog, "There are %d inter charge-group exclusions,\n"
767 "will use an extra communication step for exclusion forces for %s\n",
768 dd->n_intercg_excl, eel_names[ir->coulombtype]);
772 if (vsite && vsite->n_intercg_vsite > 0)
776 fprintf(fplog, "There are %d inter charge-group virtual sites,\n"
777 "will an extra communication step for selected coordinates and forces\n",
778 vsite->n_intercg_vsite);
780 init_domdec_vsites(dd, vsite->n_intercg_vsite);
783 if (dd->bInterCGcons || dd->bInterCGsettles)
785 init_domdec_constraints(dd, mtop);
789 fprintf(fplog, "\n");
793 /* This routine is very similar to add_ifunc, but vsites interactions
794 * have more work to do than other kinds of interactions, and the
795 * complex way nral (and thus vector contents) depends on ftype
796 * confuses static analysis tools unless we fuse the vsite
797 * atom-indexing organization code with the ifunc-adding code, so that
798 * they can see that nral is the same value. */
799 static gmx_inline void
800 add_ifunc_for_vsites(t_iatom *tiatoms, gmx_ga2la_t ga2la,
801 int nral, gmx_bool bHomeA,
802 int a, int a_gl, int a_mol,
803 const t_iatom *iatoms,
808 if (il->nr+1+nral > il->nalloc)
810 il->nalloc = over_alloc_large(il->nr+1+nral);
811 srenew(il->iatoms, il->nalloc);
813 liatoms = il->iatoms + il->nr;
817 tiatoms[0] = iatoms[0];
821 /* We know the local index of the first atom */
826 /* Convert later in make_local_vsites */
827 tiatoms[1] = -a_gl - 1;
830 for (int k = 2; k < 1+nral; k++)
832 int ak_gl = a_gl + iatoms[k] - a_mol;
833 if (!ga2la_get_home(ga2la, ak_gl, &tiatoms[k]))
835 /* Copy the global index, convert later in make_local_vsites */
836 tiatoms[k] = -(ak_gl + 1);
838 // Note that ga2la_get_home always sets the third parameter if
841 for (int k = 0; k < 1+nral; k++)
843 liatoms[k] = tiatoms[k];
847 static gmx_inline void add_ifunc(int nral, t_iatom *tiatoms, t_ilist *il)
852 if (il->nr+1+nral > il->nalloc)
854 il->nalloc = over_alloc_large(il->nr+1+nral);
855 srenew(il->iatoms, il->nalloc);
857 liatoms = il->iatoms + il->nr;
858 for (k = 0; k <= nral; k++)
860 liatoms[k] = tiatoms[k];
865 static void add_posres(int mol, int a_mol, const gmx_molblock_t *molb,
866 t_iatom *iatoms, const t_iparams *ip_in,
872 /* This position restraint has not been added yet,
873 * so it's index is the current number of position restraints.
875 n = idef->il[F_POSRES].nr/2;
876 if (n+1 > idef->iparams_posres_nalloc)
878 idef->iparams_posres_nalloc = over_alloc_dd(n+1);
879 srenew(idef->iparams_posres, idef->iparams_posres_nalloc);
881 ip = &idef->iparams_posres[n];
882 /* Copy the force constants */
883 *ip = ip_in[iatoms[0]];
885 /* Get the position restraint coordinates from the molblock */
886 a_molb = mol*molb->natoms_mol + a_mol;
887 if (a_molb >= molb->nposres_xA)
889 gmx_incons("Not enough position restraint coordinates");
891 ip->posres.pos0A[XX] = molb->posres_xA[a_molb][XX];
892 ip->posres.pos0A[YY] = molb->posres_xA[a_molb][YY];
893 ip->posres.pos0A[ZZ] = molb->posres_xA[a_molb][ZZ];
894 if (molb->nposres_xB > 0)
896 ip->posres.pos0B[XX] = molb->posres_xB[a_molb][XX];
897 ip->posres.pos0B[YY] = molb->posres_xB[a_molb][YY];
898 ip->posres.pos0B[ZZ] = molb->posres_xB[a_molb][ZZ];
902 ip->posres.pos0B[XX] = ip->posres.pos0A[XX];
903 ip->posres.pos0B[YY] = ip->posres.pos0A[YY];
904 ip->posres.pos0B[ZZ] = ip->posres.pos0A[ZZ];
906 /* Set the parameter index for idef->iparams_posre */
910 static void add_fbposres(int mol, int a_mol, const gmx_molblock_t *molb,
911 t_iatom *iatoms, const t_iparams *ip_in,
917 /* This flat-bottom position restraint has not been added yet,
918 * so it's index is the current number of position restraints.
920 n = idef->il[F_FBPOSRES].nr/2;
921 if (n+1 > idef->iparams_fbposres_nalloc)
923 idef->iparams_fbposres_nalloc = over_alloc_dd(n+1);
924 srenew(idef->iparams_fbposres, idef->iparams_fbposres_nalloc);
926 ip = &idef->iparams_fbposres[n];
927 /* Copy the force constants */
928 *ip = ip_in[iatoms[0]];
930 /* Get the position restriant coordinats from the molblock */
931 a_molb = mol*molb->natoms_mol + a_mol;
932 if (a_molb >= molb->nposres_xA)
934 gmx_incons("Not enough position restraint coordinates");
936 /* Take reference positions from A position of normal posres */
937 ip->fbposres.pos0[XX] = molb->posres_xA[a_molb][XX];
938 ip->fbposres.pos0[YY] = molb->posres_xA[a_molb][YY];
939 ip->fbposres.pos0[ZZ] = molb->posres_xA[a_molb][ZZ];
941 /* Note: no B-type for flat-bottom posres */
943 /* Set the parameter index for idef->iparams_posre */
947 static void add_vsite(gmx_ga2la_t ga2la, int *index, int *rtil,
949 gmx_bool bHomeA, int a, int a_gl, int a_mol,
951 t_idef *idef, int **vsite_pbc, int *vsite_pbc_nalloc)
953 int k, vsi, pbc_a_mol;
954 t_iatom tiatoms[1+MAXATOMLIST];
955 int j, ftype_r, nral_r;
957 /* Add this interaction to the local topology */
958 add_ifunc_for_vsites(tiatoms, ga2la, nral, bHomeA, a, a_gl, a_mol, iatoms, &idef->il[ftype]);
962 vsi = idef->il[ftype].nr/(1+nral) - 1;
963 if (vsi >= vsite_pbc_nalloc[ftype-F_VSITE2])
965 vsite_pbc_nalloc[ftype-F_VSITE2] = over_alloc_large(vsi+1);
966 srenew(vsite_pbc[ftype-F_VSITE2], vsite_pbc_nalloc[ftype-F_VSITE2]);
970 pbc_a_mol = iatoms[1+nral+1];
973 /* The pbc flag is one of the following two options:
974 * -2: vsite and all constructing atoms are within the same cg, no pbc
975 * -1: vsite and its first constructing atom are in the same cg, do pbc
977 vsite_pbc[ftype-F_VSITE2][vsi] = pbc_a_mol;
981 /* Set the pbc atom for this vsite so we can make its pbc
982 * identical to the rest of the atoms in its charge group.
983 * Since the order of the atoms does not change within a charge
984 * group, we do not need the global to local atom index.
986 vsite_pbc[ftype-F_VSITE2][vsi] = a + pbc_a_mol - iatoms[1];
991 /* This vsite is non-home (required for recursion),
992 * and therefore there is no charge group to match pbc with.
993 * But we always turn on full_pbc to assure that higher order
994 * recursion works correctly.
996 vsite_pbc[ftype-F_VSITE2][vsi] = -1;
1002 /* Check for recursion */
1003 for (k = 2; k < 1+nral; k++)
1005 if ((iatoms[1+nral] & (2<<k)) && (tiatoms[k] < 0))
1007 /* This construction atoms is a vsite and not a home atom */
1010 fprintf(debug, "Constructing atom %d of vsite atom %d is a vsite and non-home\n", iatoms[k]+1, a_mol+1);
1012 /* Find the vsite construction */
1014 /* Check all interactions assigned to this atom */
1015 j = index[iatoms[k]];
1016 while (j < index[iatoms[k]+1])
1018 ftype_r = rtil[j++];
1019 nral_r = NRAL(ftype_r);
1020 if (interaction_function[ftype_r].flags & IF_VSITE)
1022 /* Add this vsite (recursion) */
1023 add_vsite(ga2la, index, rtil, ftype_r, nral_r,
1024 FALSE, -1, a_gl+iatoms[k]-iatoms[1], iatoms[k],
1025 rtil+j, idef, vsite_pbc, vsite_pbc_nalloc);
1026 j += 1 + nral_r + 2;
1038 static void make_la2lc(gmx_domdec_t *dd)
1040 int *cgindex, *la2lc, cg, a;
1042 cgindex = dd->cgindex;
1044 if (dd->nat_tot > dd->la2lc_nalloc)
1046 dd->la2lc_nalloc = over_alloc_dd(dd->nat_tot);
1047 snew(dd->la2lc, dd->la2lc_nalloc);
1051 /* Make the local atom to local cg index */
1052 for (cg = 0; cg < dd->ncg_tot; cg++)
1054 for (a = cgindex[cg]; a < cgindex[cg+1]; a++)
1061 static real dd_dist2(t_pbc *pbc_null, rvec *cg_cm, const int *la2lc, int i, int j)
1067 pbc_dx_aiuc(pbc_null, cg_cm[la2lc[i]], cg_cm[la2lc[j]], dx);
1071 rvec_sub(cg_cm[la2lc[i]], cg_cm[la2lc[j]], dx);
1077 /* Append the nsrc t_blocka block structures in src to *dest */
1078 static void combine_blocka(t_blocka *dest, const t_blocka *src, int nsrc)
1082 ni = src[nsrc-1].nr;
1084 for (s = 0; s < nsrc; s++)
1088 if (ni + 1 > dest->nalloc_index)
1090 dest->nalloc_index = over_alloc_large(ni+1);
1091 srenew(dest->index, dest->nalloc_index);
1093 if (dest->nra + na > dest->nalloc_a)
1095 dest->nalloc_a = over_alloc_large(dest->nra+na);
1096 srenew(dest->a, dest->nalloc_a);
1098 for (s = 0; s < nsrc; s++)
1100 for (i = dest->nr+1; i < src[s].nr+1; i++)
1102 dest->index[i] = dest->nra + src[s].index[i];
1104 for (i = 0; i < src[s].nra; i++)
1106 dest->a[dest->nra+i] = src[s].a[i];
1108 dest->nr = src[s].nr;
1109 dest->nra += src[s].nra;
1113 /* Append the nsrc t_idef structures in src to *dest,
1114 * virtual sites need special attention, as pbc info differs per vsite.
1116 static void combine_idef(t_idef *dest, const t_idef *src, int nsrc,
1117 gmx_vsite_t *vsite, int ***vsite_pbc_t)
1123 int nral1 = 0, ftv = 0;
1125 for (ftype = 0; ftype < F_NRE; ftype++)
1128 for (s = 0; s < nsrc; s++)
1130 n += src[s].il[ftype].nr;
1134 ild = &dest->il[ftype];
1136 if (ild->nr + n > ild->nalloc)
1138 ild->nalloc = over_alloc_large(ild->nr+n);
1139 srenew(ild->iatoms, ild->nalloc);
1142 vpbc = ((interaction_function[ftype].flags & IF_VSITE) &&
1143 vsite->vsite_pbc_loc != NULL);
1146 nral1 = 1 + NRAL(ftype);
1147 ftv = ftype - F_VSITE2;
1148 if ((ild->nr + n)/nral1 > vsite->vsite_pbc_loc_nalloc[ftv])
1150 vsite->vsite_pbc_loc_nalloc[ftv] =
1151 over_alloc_large((ild->nr + n)/nral1);
1152 srenew(vsite->vsite_pbc_loc[ftv],
1153 vsite->vsite_pbc_loc_nalloc[ftv]);
1157 for (s = 0; s < nsrc; s++)
1159 ils = &src[s].il[ftype];
1160 for (i = 0; i < ils->nr; i++)
1162 ild->iatoms[ild->nr+i] = ils->iatoms[i];
1166 for (i = 0; i < ils->nr; i += nral1)
1168 vsite->vsite_pbc_loc[ftv][(ild->nr+i)/nral1] =
1169 vsite_pbc_t[s][ftv][i/nral1];
1178 /* Position restraints need an additional treatment */
1179 if (dest->il[F_POSRES].nr > 0)
1181 n = dest->il[F_POSRES].nr/2;
1182 if (n > dest->iparams_posres_nalloc)
1184 dest->iparams_posres_nalloc = over_alloc_large(n);
1185 srenew(dest->iparams_posres, dest->iparams_posres_nalloc);
1187 /* Set n to the number of original position restraints in dest */
1188 for (s = 0; s < nsrc; s++)
1190 n -= src[s].il[F_POSRES].nr/2;
1192 for (s = 0; s < nsrc; s++)
1194 for (i = 0; i < src[s].il[F_POSRES].nr/2; i++)
1196 /* Correct the index into iparams_posres */
1197 dest->il[F_POSRES].iatoms[n*2] = n;
1198 /* Copy the position restraint force parameters */
1199 dest->iparams_posres[n] = src[s].iparams_posres[i];
1206 /* This function looks up and assigns bonded interactions for zone iz.
1207 * With thread parallelizing each thread acts on a different atom range:
1208 * at_start to at_end.
1210 static int make_bondeds_zone(gmx_domdec_t *dd,
1211 const gmx_domdec_zones_t *zones,
1212 const gmx_molblock_t *molb,
1213 gmx_bool bRCheckMB, ivec rcheck, gmx_bool bRCheck2B,
1215 int *la2lc, t_pbc *pbc_null, rvec *cg_cm,
1216 const t_iparams *ip_in,
1219 int *vsite_pbc_nalloc,
1221 int at_start, int at_end)
1223 int i, i_gl, mb, mt, mol, i_mol, j, ftype, nral, d, k;
1225 t_iatom *iatoms, tiatoms[1+MAXATOMLIST];
1226 gmx_bool bBCheck, bUse, bLocal;
1227 ivec k_zero, k_plus;
1232 const gmx_domdec_ns_ranges_t *izone;
1233 gmx_reverse_top_t *rt;
1236 nizone = zones->nizone;
1237 izone = zones->izone;
1239 rt = dd->reverse_top;
1241 bBCheck = rt->bBCheck;
1247 for (i = at_start; i < at_end; i++)
1249 /* Get the global atom number */
1250 i_gl = dd->gatindex[i];
1251 global_atomnr_to_moltype_ind(rt, i_gl, &mb, &mt, &mol, &i_mol);
1252 /* Check all interactions assigned to this atom */
1253 index = rt->ril_mt[mt].index;
1254 rtil = rt->ril_mt[mt].il;
1256 while (j < index[i_mol+1])
1261 if (ftype == F_SETTLE)
1263 /* Settles are only in the reverse top when they
1264 * operate within a charge group. So we can assign
1265 * them without checks. We do this only for performance
1266 * reasons; it could be handled by the code below.
1270 /* Home zone: add this settle to the local topology */
1271 tiatoms[0] = iatoms[0];
1273 tiatoms[2] = i + iatoms[2] - iatoms[1];
1274 tiatoms[3] = i + iatoms[3] - iatoms[1];
1275 add_ifunc(nral, tiatoms, &idef->il[ftype]);
1280 else if (interaction_function[ftype].flags & IF_VSITE)
1282 /* The vsite construction goes where the vsite itself is */
1285 add_vsite(dd->ga2la, index, rtil, ftype, nral,
1286 TRUE, i, i_gl, i_mol,
1287 iatoms, idef, vsite_pbc, vsite_pbc_nalloc);
1294 tiatoms[0] = iatoms[0];
1298 /* Assign single-body interactions to the home zone */
1303 if (ftype == F_POSRES)
1305 add_posres(mol, i_mol, &molb[mb], tiatoms, ip_in,
1308 else if (ftype == F_FBPOSRES)
1310 add_fbposres(mol, i_mol, &molb[mb], tiatoms, ip_in,
1321 /* This is a two-body interaction, we can assign
1322 * analogous to the non-bonded assignments.
1324 if (!ga2la_get(ga2la, i_gl+iatoms[2]-i_mol, &a_loc, &kz))
1334 /* Check zone interaction assignments */
1335 bUse = ((iz < nizone && iz <= kz &&
1336 izone[iz].j0 <= kz && kz < izone[iz].j1) ||
1337 (kz < nizone &&iz > kz &&
1338 izone[kz].j0 <= iz && iz < izone[kz].j1));
1343 /* If necessary check the cgcm distance */
1345 dd_dist2(pbc_null, cg_cm, la2lc,
1346 tiatoms[1], tiatoms[2]) >= rc2)
1355 /* Assign this multi-body bonded interaction to
1356 * the local node if we have all the atoms involved
1357 * (local or communicated) and the minimum zone shift
1358 * in each dimension is zero, for dimensions
1359 * with 2 DD cells an extra check may be necessary.
1364 for (k = 1; k <= nral && bUse; k++)
1366 bLocal = ga2la_get(ga2la, i_gl+iatoms[k]-i_mol,
1368 if (!bLocal || kz >= zones->n)
1370 /* We do not have this atom of this interaction
1371 * locally, or it comes from more than one cell
1379 for (d = 0; d < DIM; d++)
1381 if (zones->shift[kz][d] == 0)
1393 k_zero[XX] && k_zero[YY] && k_zero[ZZ]);
1396 for (d = 0; (d < DIM && bUse); d++)
1398 /* Check if the cg_cm distance falls within
1399 * the cut-off to avoid possible multiple
1400 * assignments of bonded interactions.
1404 dd_dist2(pbc_null, cg_cm, la2lc,
1405 tiatoms[k_zero[d]], tiatoms[k_plus[d]]) >= rc2)
1414 /* Add this interaction to the local topology */
1415 add_ifunc(nral, tiatoms, &idef->il[ftype]);
1416 /* Sum so we can check in global_stat
1417 * if we have everything.
1420 !(interaction_function[ftype].flags & IF_LIMZERO))
1430 return nbonded_local;
1433 static void set_no_exclusions_zone(gmx_domdec_t *dd, gmx_domdec_zones_t *zones,
1434 int iz, t_blocka *lexcls)
1438 a0 = dd->cgindex[zones->cg_range[iz]];
1439 a1 = dd->cgindex[zones->cg_range[iz+1]];
1441 for (a = a0+1; a < a1+1; a++)
1443 lexcls->index[a] = lexcls->nra;
1447 static int make_exclusions_zone(gmx_domdec_t *dd, gmx_domdec_zones_t *zones,
1448 const gmx_moltype_t *moltype,
1449 gmx_bool bRCheck, real rc2,
1450 int *la2lc, t_pbc *pbc_null, rvec *cg_cm,
1454 int cg_start, int cg_end)
1456 int n, count, jla0, jla1, jla;
1457 int cg, la0, la1, la, a_gl, mb, mt, mol, a_mol, j, aj_mol;
1458 const t_blocka *excls;
1464 jla0 = dd->cgindex[zones->izone[iz].jcg0];
1465 jla1 = dd->cgindex[zones->izone[iz].jcg1];
1467 /* We set the end index, but note that we might not start at zero here */
1468 lexcls->nr = dd->cgindex[cg_end];
1472 for (cg = cg_start; cg < cg_end; cg++)
1474 /* Here we assume the number of exclusions in one charge group
1475 * is never larger than 1000.
1477 if (n+1000 > lexcls->nalloc_a)
1479 lexcls->nalloc_a = over_alloc_large(n+1000);
1480 srenew(lexcls->a, lexcls->nalloc_a);
1482 la0 = dd->cgindex[cg];
1483 la1 = dd->cgindex[cg+1];
1484 if (GET_CGINFO_EXCL_INTER(cginfo[cg]) ||
1485 !GET_CGINFO_EXCL_INTRA(cginfo[cg]))
1487 /* Copy the exclusions from the global top */
1488 for (la = la0; la < la1; la++)
1490 lexcls->index[la] = n;
1491 a_gl = dd->gatindex[la];
1492 global_atomnr_to_moltype_ind(dd->reverse_top, a_gl, &mb, &mt, &mol, &a_mol);
1493 excls = &moltype[mt].excls;
1494 for (j = excls->index[a_mol]; j < excls->index[a_mol+1]; j++)
1496 aj_mol = excls->a[j];
1497 /* This computation of jla is only correct intra-cg */
1498 jla = la + aj_mol - a_mol;
1499 if (jla >= la0 && jla < la1)
1501 /* This is an intra-cg exclusion. We can skip
1502 * the global indexing and distance checking.
1504 /* Intra-cg exclusions are only required
1505 * for the home zone.
1509 lexcls->a[n++] = jla;
1510 /* Check to avoid double counts */
1519 /* This is a inter-cg exclusion */
1520 /* Since exclusions are pair interactions,
1521 * just like non-bonded interactions,
1522 * they can be assigned properly up
1523 * to the DD cutoff (not cutoff_min as
1524 * for the other bonded interactions).
1526 if (ga2la_get(ga2la, a_gl+aj_mol-a_mol, &jla, &cell))
1528 if (iz == 0 && cell == 0)
1530 lexcls->a[n++] = jla;
1531 /* Check to avoid double counts */
1537 else if (jla >= jla0 && jla < jla1 &&
1539 dd_dist2(pbc_null, cg_cm, la2lc, la, jla) < rc2))
1541 /* jla > la, since jla0 > la */
1542 lexcls->a[n++] = jla;
1552 /* There are no inter-cg excls and this cg is self-excluded.
1553 * These exclusions are only required for zone 0,
1554 * since other zones do not see themselves.
1558 for (la = la0; la < la1; la++)
1560 lexcls->index[la] = n;
1561 for (j = la0; j < la1; j++)
1566 count += ((la1 - la0)*(la1 - la0 - 1))/2;
1570 /* We don't need exclusions for this cg */
1571 for (la = la0; la < la1; la++)
1573 lexcls->index[la] = n;
1579 lexcls->index[lexcls->nr] = n;
1585 static void check_alloc_index(t_blocka *ba, int nindex_max)
1587 if (nindex_max+1 > ba->nalloc_index)
1589 ba->nalloc_index = over_alloc_dd(nindex_max+1);
1590 srenew(ba->index, ba->nalloc_index);
1594 static void check_exclusions_alloc(gmx_domdec_t *dd, gmx_domdec_zones_t *zones,
1600 nr = dd->cgindex[zones->izone[zones->nizone-1].cg1];
1602 check_alloc_index(lexcls, nr);
1604 for (thread = 1; thread < dd->reverse_top->nthread; thread++)
1606 check_alloc_index(&dd->reverse_top->excl_thread[thread], nr);
1610 static void finish_local_exclusions(gmx_domdec_t *dd, gmx_domdec_zones_t *zones,
1615 lexcls->nr = dd->cgindex[zones->izone[zones->nizone-1].cg1];
1617 if (dd->n_intercg_excl == 0)
1619 /* There are no exclusions involving non-home charge groups,
1620 * but we need to set the indices for neighborsearching.
1622 la0 = dd->cgindex[zones->izone[0].cg1];
1623 for (la = la0; la < lexcls->nr; la++)
1625 lexcls->index[la] = lexcls->nra;
1628 /* nr is only used to loop over the exclusions for Ewald and RF,
1629 * so we can set it to the number of home atoms for efficiency.
1631 lexcls->nr = dd->cgindex[zones->izone[0].cg1];
1635 static void clear_idef(t_idef *idef)
1639 /* Clear the counts */
1640 for (ftype = 0; ftype < F_NRE; ftype++)
1642 idef->il[ftype].nr = 0;
1646 static int make_local_bondeds_excls(gmx_domdec_t *dd,
1647 gmx_domdec_zones_t *zones,
1648 const gmx_mtop_t *mtop,
1650 gmx_bool bRCheckMB, ivec rcheck, gmx_bool bRCheck2B,
1652 int *la2lc, t_pbc *pbc_null, rvec *cg_cm,
1653 t_idef *idef, gmx_vsite_t *vsite,
1654 t_blocka *lexcls, int *excl_count)
1656 int nzone_bondeds, nzone_excl;
1661 gmx_reverse_top_t *rt;
1663 if (dd->reverse_top->bMultiCGmols)
1665 nzone_bondeds = zones->n;
1669 /* Only single charge group molecules, so interactions don't
1670 * cross zone boundaries and we only need to assign in the home zone.
1675 if (dd->n_intercg_excl > 0)
1677 /* We only use exclusions from i-zones to i- and j-zones */
1678 nzone_excl = zones->nizone;
1682 /* There are no inter-cg exclusions and only zone 0 sees itself */
1686 check_exclusions_alloc(dd, zones, lexcls);
1688 rt = dd->reverse_top;
1692 /* Clear the counts */
1700 for (iz = 0; iz < nzone_bondeds; iz++)
1702 cg0 = zones->cg_range[iz];
1703 cg1 = zones->cg_range[iz+1];
1705 #pragma omp parallel for num_threads(rt->nthread) schedule(static)
1706 for (thread = 0; thread < rt->nthread; thread++)
1711 int *vsite_pbc_nalloc;
1714 cg0t = cg0 + ((cg1 - cg0)* thread )/rt->nthread;
1715 cg1t = cg0 + ((cg1 - cg0)*(thread+1))/rt->nthread;
1723 idef_t = &rt->idef_thread[thread];
1727 if (vsite && vsite->bHaveChargeGroups && vsite->n_intercg_vsite > 0)
1731 vsite_pbc = vsite->vsite_pbc_loc;
1732 vsite_pbc_nalloc = vsite->vsite_pbc_loc_nalloc;
1736 vsite_pbc = rt->vsite_pbc[thread];
1737 vsite_pbc_nalloc = rt->vsite_pbc_nalloc[thread];
1743 vsite_pbc_nalloc = NULL;
1746 rt->nbonded_thread[thread] =
1747 make_bondeds_zone(dd, zones,
1749 bRCheckMB, rcheck, bRCheck2B, rc2,
1750 la2lc, pbc_null, cg_cm, idef->iparams,
1752 vsite_pbc, vsite_pbc_nalloc,
1754 dd->cgindex[cg0t], dd->cgindex[cg1t]);
1756 if (iz < nzone_excl)
1764 excl_t = &rt->excl_thread[thread];
1769 rt->excl_count_thread[thread] =
1770 make_exclusions_zone(dd, zones,
1771 mtop->moltype, bRCheck2B, rc2,
1772 la2lc, pbc_null, cg_cm, cginfo,
1779 if (rt->nthread > 1)
1781 combine_idef(idef, rt->idef_thread+1, rt->nthread-1,
1782 vsite, rt->vsite_pbc+1);
1785 for (thread = 0; thread < rt->nthread; thread++)
1787 nbonded_local += rt->nbonded_thread[thread];
1790 if (iz < nzone_excl)
1792 if (rt->nthread > 1)
1794 combine_blocka(lexcls, rt->excl_thread+1, rt->nthread-1);
1797 for (thread = 0; thread < rt->nthread; thread++)
1799 *excl_count += rt->excl_count_thread[thread];
1804 /* Some zones might not have exclusions, but some code still needs to
1805 * loop over the index, so we set the indices here.
1807 for (iz = nzone_excl; iz < zones->nizone; iz++)
1809 set_no_exclusions_zone(dd, zones, iz, lexcls);
1812 finish_local_exclusions(dd, zones, lexcls);
1815 fprintf(debug, "We have %d exclusions, check count %d\n",
1816 lexcls->nra, *excl_count);
1819 return nbonded_local;
1822 void dd_make_local_cgs(gmx_domdec_t *dd, t_block *lcgs)
1824 lcgs->nr = dd->ncg_tot;
1825 lcgs->index = dd->cgindex;
1828 void dd_make_local_top(gmx_domdec_t *dd, gmx_domdec_zones_t *zones,
1829 int npbcdim, matrix box,
1830 rvec cellsize_min, ivec npulse,
1834 gmx_mtop_t *mtop, gmx_localtop_t *ltop)
1836 gmx_bool bRCheckMB, bRCheck2B;
1840 t_pbc pbc, *pbc_null = NULL;
1844 fprintf(debug, "Making local topology\n");
1847 dd_make_local_cgs(dd, <op->cgs);
1852 if (dd->reverse_top->bMultiCGmols)
1854 /* We need to check to which cell bondeds should be assigned */
1855 rc = dd_cutoff_twobody(dd);
1858 fprintf(debug, "Two-body bonded cut-off distance is %g\n", rc);
1861 /* Should we check cg_cm distances when assigning bonded interactions? */
1862 for (d = 0; d < DIM; d++)
1865 /* Only need to check for dimensions where the part of the box
1866 * that is not communicated is smaller than the cut-off.
1868 if (d < npbcdim && dd->nc[d] > 1 &&
1869 (dd->nc[d] - npulse[d])*cellsize_min[d] < 2*rc)
1876 /* Check for interactions between two atoms,
1877 * where we can allow interactions up to the cut-off,
1878 * instead of up to the smallest cell dimension.
1885 "dim %d cellmin %f bonded rcheck[%d] = %d, bRCheck2B = %d\n",
1886 d, cellsize_min[d], d, rcheck[d], bRCheck2B);
1889 if (bRCheckMB || bRCheck2B)
1894 set_pbc_dd(&pbc, fr->ePBC, dd, TRUE, box);
1905 make_local_bondeds_excls(dd, zones, mtop, fr->cginfo,
1906 bRCheckMB, rcheck, bRCheck2B, rc,
1908 pbc_null, cgcm_or_x,
1910 <op->excls, &nexcl);
1912 /* The ilist is not sorted yet,
1913 * we can only do this when we have the charge arrays.
1915 ltop->idef.ilsort = ilsortUNKNOWN;
1917 if (dd->reverse_top->bExclRequired)
1919 dd->nbonded_local += nexcl;
1921 forcerec_set_excl_load(fr, ltop);
1924 ltop->atomtypes = mtop->atomtypes;
1926 /* For an error message only */
1927 dd->reverse_top->err_top_global = mtop;
1928 dd->reverse_top->err_top_local = ltop;
1931 void dd_sort_local_top(gmx_domdec_t *dd, t_mdatoms *mdatoms,
1932 gmx_localtop_t *ltop)
1934 if (dd->reverse_top->ilsort == ilsortNO_FE)
1936 ltop->idef.ilsort = ilsortNO_FE;
1940 gmx_sort_ilist_fe(<op->idef, mdatoms->chargeA, mdatoms->chargeB);
1944 gmx_localtop_t *dd_init_local_top(gmx_mtop_t *top_global)
1946 gmx_localtop_t *top;
1951 top->idef.ntypes = top_global->ffparams.ntypes;
1952 top->idef.atnr = top_global->ffparams.atnr;
1953 top->idef.functype = top_global->ffparams.functype;
1954 top->idef.iparams = top_global->ffparams.iparams;
1955 top->idef.fudgeQQ = top_global->ffparams.fudgeQQ;
1956 top->idef.cmap_grid = top_global->ffparams.cmap_grid;
1958 for (i = 0; i < F_NRE; i++)
1960 top->idef.il[i].iatoms = NULL;
1961 top->idef.il[i].nalloc = 0;
1963 top->idef.ilsort = ilsortUNKNOWN;
1968 void dd_init_local_state(gmx_domdec_t *dd,
1969 t_state *state_global, t_state *state_local)
1971 int buf[NITEM_DD_INIT_LOCAL_STATE];
1975 buf[0] = state_global->flags;
1976 buf[1] = state_global->ngtc;
1977 buf[2] = state_global->nnhpres;
1978 buf[3] = state_global->nhchainlength;
1979 buf[4] = state_global->dfhist.nlambda;
1981 dd_bcast(dd, NITEM_DD_INIT_LOCAL_STATE*sizeof(int), buf);
1983 init_state(state_local, 0, buf[1], buf[2], buf[3], buf[4]);
1984 state_local->flags = buf[0];
1987 static void check_link(t_blocka *link, int cg_gl, int cg_gl_j)
1993 for (k = link->index[cg_gl]; k < link->index[cg_gl+1]; k++)
1995 GMX_RELEASE_ASSERT(link->a, "Inconsistent NULL pointer while making charge-group links");
1996 if (link->a[k] == cg_gl_j)
2003 GMX_RELEASE_ASSERT(link->a || link->index[cg_gl+1]+1 > link->nalloc_a,
2004 "Inconsistent allocation of link");
2005 /* Add this charge group link */
2006 if (link->index[cg_gl+1]+1 > link->nalloc_a)
2008 link->nalloc_a = over_alloc_large(link->index[cg_gl+1]+1);
2009 srenew(link->a, link->nalloc_a);
2011 link->a[link->index[cg_gl+1]] = cg_gl_j;
2012 link->index[cg_gl+1]++;
2016 static int *make_at2cg(t_block *cgs)
2020 snew(at2cg, cgs->index[cgs->nr]);
2021 for (cg = 0; cg < cgs->nr; cg++)
2023 for (a = cgs->index[cg]; a < cgs->index[cg+1]; a++)
2032 t_blocka *make_charge_group_links(gmx_mtop_t *mtop, gmx_domdec_t *dd,
2033 cginfo_mb_t *cginfo_mb)
2035 gmx_reverse_top_t *rt;
2036 int mb, cg_offset, cg, cg_gl, a, aj, i, j, ftype, nral, nlink_mol, mol, ncgi;
2037 gmx_molblock_t *molb;
2038 gmx_moltype_t *molt;
2042 gmx_reverse_ilist_t ril;
2044 cginfo_mb_t *cgi_mb;
2046 /* For each charge group make a list of other charge groups
2047 * in the system that a linked to it via bonded interactions
2048 * which are also stored in reverse_top.
2051 rt = dd->reverse_top;
2054 snew(link->index, ncg_mtop(mtop)+1);
2061 for (mb = 0; mb < mtop->nmolblock; mb++)
2063 molb = &mtop->molblock[mb];
2064 if (molb->nmol == 0)
2068 molt = &mtop->moltype[molb->type];
2070 excls = &molt->excls;
2071 a2c = make_at2cg(cgs);
2072 /* Make a reverse ilist in which the interactions are linked
2073 * to all atoms, not only the first atom as in gmx_reverse_top.
2074 * The constraints are discarded here.
2076 make_reverse_ilist(molt, NULL, FALSE, FALSE, FALSE, TRUE, &ril);
2078 cgi_mb = &cginfo_mb[mb];
2080 for (cg = 0; cg < cgs->nr; cg++)
2082 cg_gl = cg_offset + cg;
2083 link->index[cg_gl+1] = link->index[cg_gl];
2084 for (a = cgs->index[cg]; a < cgs->index[cg+1]; a++)
2087 while (i < ril.index[a+1])
2089 ftype = ril.il[i++];
2091 /* Skip the ifunc index */
2093 for (j = 0; j < nral; j++)
2098 check_link(link, cg_gl, cg_offset+a2c[aj]);
2101 i += nral_rt(ftype);
2103 if (rt->bExclRequired)
2105 /* Exclusions always go both ways */
2106 for (j = excls->index[a]; j < excls->index[a+1]; j++)
2111 check_link(link, cg_gl, cg_offset+a2c[aj]);
2116 if (link->index[cg_gl+1] - link->index[cg_gl] > 0)
2118 SET_CGINFO_BOND_INTER(cgi_mb->cginfo[cg]);
2122 nlink_mol = link->index[cg_offset+cgs->nr] - link->index[cg_offset];
2124 cg_offset += cgs->nr;
2126 destroy_reverse_ilist(&ril);
2131 fprintf(debug, "molecule type '%s' %d cgs has %d cg links through bonded interac.\n", *molt->name, cgs->nr, nlink_mol);
2136 /* Copy the data for the rest of the molecules in this block */
2137 link->nalloc_a += (molb->nmol - 1)*nlink_mol;
2138 srenew(link->a, link->nalloc_a);
2139 for (mol = 1; mol < molb->nmol; mol++)
2141 for (cg = 0; cg < cgs->nr; cg++)
2143 cg_gl = cg_offset + cg;
2144 link->index[cg_gl+1] =
2145 link->index[cg_gl+1-cgs->nr] + nlink_mol;
2146 for (j = link->index[cg_gl]; j < link->index[cg_gl+1]; j++)
2148 link->a[j] = link->a[j-nlink_mol] + cgs->nr;
2150 if (link->index[cg_gl+1] - link->index[cg_gl] > 0 &&
2151 cg_gl - cgi_mb->cg_start < cgi_mb->cg_mod)
2153 SET_CGINFO_BOND_INTER(cgi_mb->cginfo[cg_gl - cgi_mb->cg_start]);
2157 cg_offset += cgs->nr;
2164 fprintf(debug, "Of the %d charge groups %d are linked via bonded interactions\n", ncg_mtop(mtop), ncgi);
2170 static void bonded_cg_distance_mol(gmx_moltype_t *molt, int *at2cg,
2171 gmx_bool bBCheck, gmx_bool bExcl, rvec *cg_cm,
2172 real *r_2b, int *ft2b, int *a2_1, int *a2_2,
2173 real *r_mb, int *ftmb, int *am_1, int *am_2)
2175 int ftype, nral, i, j, ai, aj, cgi, cgj;
2178 real r2_2b, r2_mb, rij2;
2182 for (ftype = 0; ftype < F_NRE; ftype++)
2184 if (dd_check_ftype(ftype, bBCheck, FALSE, FALSE))
2186 il = &molt->ilist[ftype];
2190 for (i = 0; i < il->nr; i += 1+nral)
2192 for (ai = 0; ai < nral; ai++)
2194 cgi = at2cg[il->iatoms[i+1+ai]];
2195 for (aj = 0; aj < nral; aj++)
2197 cgj = at2cg[il->iatoms[i+1+aj]];
2200 rij2 = distance2(cg_cm[cgi], cg_cm[cgj]);
2201 if (nral == 2 && rij2 > r2_2b)
2205 *a2_1 = il->iatoms[i+1+ai];
2206 *a2_2 = il->iatoms[i+1+aj];
2208 if (nral > 2 && rij2 > r2_mb)
2212 *am_1 = il->iatoms[i+1+ai];
2213 *am_2 = il->iatoms[i+1+aj];
2224 excls = &molt->excls;
2225 for (ai = 0; ai < excls->nr; ai++)
2228 for (j = excls->index[ai]; j < excls->index[ai+1]; j++)
2230 cgj = at2cg[excls->a[j]];
2233 rij2 = distance2(cg_cm[cgi], cg_cm[cgj]);
2243 *r_2b = sqrt(r2_2b);
2244 *r_mb = sqrt(r2_mb);
2247 static void get_cgcm_mol(gmx_moltype_t *molt, gmx_ffparams_t *ffparams,
2248 int ePBC, t_graph *graph, matrix box,
2250 rvec *x, rvec *xs, rvec *cg_cm)
2254 if (ePBC != epbcNONE)
2256 mk_mshift(NULL, graph, ePBC, box, x);
2258 shift_x(graph, box, x, xs);
2259 /* By doing an extra mk_mshift the molecules that are broken
2260 * because they were e.g. imported from another software
2261 * will be made whole again. Such are the healing powers
2264 mk_mshift(NULL, graph, ePBC, box, xs);
2268 /* We copy the coordinates so the original coordinates remain
2269 * unchanged, just to be 100% sure that we do not affect
2270 * binary reproducibility of simulations.
2272 n = molt->cgs.index[molt->cgs.nr];
2273 for (i = 0; i < n; i++)
2275 copy_rvec(x[i], xs[i]);
2281 construct_vsites(vsite, xs, 0.0, NULL,
2282 ffparams->iparams, molt->ilist,
2283 epbcNONE, TRUE, NULL, NULL);
2286 calc_cgcm(NULL, 0, molt->cgs.nr, &molt->cgs, xs, cg_cm);
2289 static int have_vsite_molt(gmx_moltype_t *molt)
2295 for (i = 0; i < F_NRE; i++)
2297 if ((interaction_function[i].flags & IF_VSITE) &&
2298 molt->ilist[i].nr > 0)
2307 void dd_bonded_cg_distance(FILE *fplog,
2309 t_inputrec *ir, rvec *x, matrix box,
2311 real *r_2b, real *r_mb)
2313 gmx_bool bExclRequired;
2314 int mb, at_offset, *at2cg, mol;
2317 gmx_molblock_t *molb;
2318 gmx_moltype_t *molt;
2320 real rmol_2b, rmol_mb;
2321 int ft2b = -1, a_2b_1 = -1, a_2b_2 = -1, ftmb = -1, a_mb_1 = -1, a_mb_2 = -1;
2322 int ftm2b = -1, amol_2b_1 = -1, amol_2b_2 = -1, ftmmb = -1, amol_mb_1 = -1, amol_mb_2 = -1;
2324 bExclRequired = IR_EXCL_FORCES(*ir);
2326 vsite = init_vsite(mtop, NULL, TRUE);
2331 for (mb = 0; mb < mtop->nmolblock; mb++)
2333 molb = &mtop->molblock[mb];
2334 molt = &mtop->moltype[molb->type];
2335 if (molt->cgs.nr == 1 || molb->nmol == 0)
2337 at_offset += molb->nmol*molt->atoms.nr;
2341 if (ir->ePBC != epbcNONE)
2343 mk_graph_ilist(NULL, molt->ilist, 0, molt->atoms.nr, FALSE, FALSE,
2347 at2cg = make_at2cg(&molt->cgs);
2348 snew(xs, molt->atoms.nr);
2349 snew(cg_cm, molt->cgs.nr);
2350 for (mol = 0; mol < molb->nmol; mol++)
2352 get_cgcm_mol(molt, &mtop->ffparams, ir->ePBC, &graph, box,
2353 have_vsite_molt(molt) ? vsite : NULL,
2354 x+at_offset, xs, cg_cm);
2356 bonded_cg_distance_mol(molt, at2cg, bBCheck, bExclRequired, cg_cm,
2357 &rmol_2b, &ftm2b, &amol_2b_1, &amol_2b_2,
2358 &rmol_mb, &ftmmb, &amol_mb_1, &amol_mb_2);
2359 if (rmol_2b > *r_2b)
2363 a_2b_1 = at_offset + amol_2b_1;
2364 a_2b_2 = at_offset + amol_2b_2;
2366 if (rmol_mb > *r_mb)
2370 a_mb_1 = at_offset + amol_mb_1;
2371 a_mb_2 = at_offset + amol_mb_2;
2374 at_offset += molt->atoms.nr;
2379 if (ir->ePBC != epbcNONE)
2386 /* We should have a vsite free routine, but here we can simply free */
2389 if (fplog && (ft2b >= 0 || ftmb >= 0))
2392 "Initial maximum inter charge-group distances:\n");
2396 " two-body bonded interactions: %5.3f nm, %s, atoms %d %d\n",
2397 *r_2b, interaction_function[ft2b].longname,
2398 a_2b_1+1, a_2b_2+1);
2403 " multi-body bonded interactions: %5.3f nm, %s, atoms %d %d\n",
2404 *r_mb, interaction_function[ftmb].longname,
2405 a_mb_1+1, a_mb_2+1);