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48 #include "gromacs/domdec/domdec.h"
49 #include "gromacs/domdec/domdec_struct.h"
50 #include "gromacs/essentialdynamics/edsam.h"
51 #include "gromacs/fileio/confio.h"
52 #include "gromacs/fileio/gmxfio.h"
53 #include "gromacs/fileio/pdbio.h"
54 #include "gromacs/gmxlib/nrnb.h"
55 #include "gromacs/math/utilities.h"
56 #include "gromacs/math/vec.h"
57 #include "gromacs/mdlib/gmx_omp_nthreads.h"
58 #include "gromacs/mdlib/mdrun.h"
59 #include "gromacs/mdlib/splitter.h"
60 #include "gromacs/mdtypes/commrec.h"
61 #include "gromacs/mdtypes/inputrec.h"
62 #include "gromacs/mdtypes/md_enums.h"
63 #include "gromacs/pbcutil/pbc.h"
64 #include "gromacs/pulling/pull.h"
65 #include "gromacs/topology/block.h"
66 #include "gromacs/topology/invblock.h"
67 #include "gromacs/topology/mtop_util.h"
68 #include "gromacs/utility/exceptions.h"
69 #include "gromacs/utility/fatalerror.h"
70 #include "gromacs/utility/pleasecite.h"
71 #include "gromacs/utility/smalloc.h"
72 #include "gromacs/utility/txtdump.h"
74 typedef struct gmx_constr {
75 int ncon_tot; /* The total number of constraints */
76 int nflexcon; /* The number of flexible constraints */
77 int n_at2con_mt; /* The size of at2con = #moltypes */
78 t_blocka *at2con_mt; /* A list of atoms to constraints */
79 int n_at2settle_mt; /* The size of at2settle = #moltypes */
80 int **at2settle_mt; /* A list of atoms to settles */
81 gmx_bool bInterCGsettles;
82 gmx_lincsdata_t lincsd; /* LINCS data */
83 gmx_shakedata_t shaked; /* SHAKE data */
84 gmx_settledata_t settled; /* SETTLE data */
85 int nblocks; /* The number of SHAKE blocks */
86 int *sblock; /* The SHAKE blocks */
87 int sblock_nalloc; /* The allocation size of sblock */
88 real *lagr; /* -2 times the Lagrange multipliers for SHAKE */
89 int lagr_nalloc; /* The allocation size of lagr */
90 int maxwarn; /* The maximum number of warnings */
93 gmx_edsam_t ed; /* The essential dynamics data */
95 /* Thread local working data */
96 tensor *vir_r_m_dr_th; /* Thread virial contribution */
97 bool *bSettleErrorHasOccurred; /* Did a settle error occur? */
99 /* Only used for printing warnings */
100 const gmx_mtop_t *warn_mtop; /* Pointer to the global topology */
108 static int pcomp(const void *p1, const void *p2)
111 int min1, min2, max1, max2;
112 t_sortblock *a1 = (t_sortblock *)p1;
113 t_sortblock *a2 = (t_sortblock *)p2;
115 db = a1->blocknr-a2->blocknr;
122 min1 = std::min(a1->iatom[1], a1->iatom[2]);
123 max1 = std::max(a1->iatom[1], a1->iatom[2]);
124 min2 = std::min(a2->iatom[1], a2->iatom[2]);
125 max2 = std::max(a2->iatom[1], a2->iatom[2]);
137 int n_flexible_constraints(struct gmx_constr *constr)
143 nflexcon = constr->nflexcon;
153 static void clear_constraint_quantity_nonlocal(gmx_domdec_t *dd, rvec *q)
155 int nonlocal_at_start, nonlocal_at_end, at;
157 dd_get_constraint_range(dd, &nonlocal_at_start, &nonlocal_at_end);
159 for (at = nonlocal_at_start; at < nonlocal_at_end; at++)
165 void too_many_constraint_warnings(int eConstrAlg, int warncount)
168 "Too many %s warnings (%d)\n"
169 "If you know what you are doing you can %s"
170 "set the environment variable GMX_MAXCONSTRWARN to -1,\n"
171 "but normally it is better to fix the problem",
172 (eConstrAlg == econtLINCS) ? "LINCS" : "SETTLE", warncount,
173 (eConstrAlg == econtLINCS) ?
174 "adjust the lincs warning threshold in your mdp file\nor " : "\n");
177 static void write_constr_pdb(const char *fn, const char *title,
178 const gmx_mtop_t *mtop,
179 int start, int homenr, t_commrec *cr,
180 rvec x[], matrix box)
184 int dd_ac0 = 0, dd_ac1 = 0, i, ii, resnr;
189 if (DOMAINDECOMP(cr))
192 dd_get_constraint_range(dd, &dd_ac0, &dd_ac1);
199 sprintf(fname, "%s_n%d.pdb", fn, cr->sim_nodeid);
203 sprintf(fname, "%s.pdb", fn);
206 out = gmx_fio_fopen(fname, "w");
208 fprintf(out, "TITLE %s\n", title);
209 gmx_write_pdb_box(out, -1, box);
210 for (i = start; i < start+homenr; i++)
214 if (i >= dd->nat_home && i < dd_ac0)
218 ii = dd->gatindex[i];
224 gmx_mtop_atominfo_global(mtop, ii, &anm, &resnr, &resnm);
225 gmx_fprintf_pdb_atomline(out, epdbATOM, ii+1, anm, ' ', resnm, ' ', resnr, ' ',
226 10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ], 1.0, 0.0, "");
228 fprintf(out, "TER\n");
233 static void dump_confs(FILE *fplog, gmx_int64_t step, const gmx_mtop_t *mtop,
234 int start, int homenr, t_commrec *cr,
235 rvec x[], rvec xprime[], matrix box)
237 char buf[256], buf2[22];
239 char *env = getenv("GMX_SUPPRESS_DUMP");
245 sprintf(buf, "step%sb", gmx_step_str(step, buf2));
246 write_constr_pdb(buf, "initial coordinates",
247 mtop, start, homenr, cr, x, box);
248 sprintf(buf, "step%sc", gmx_step_str(step, buf2));
249 write_constr_pdb(buf, "coordinates after constraining",
250 mtop, start, homenr, cr, xprime, box);
253 fprintf(fplog, "Wrote pdb files with previous and current coordinates\n");
255 fprintf(stderr, "Wrote pdb files with previous and current coordinates\n");
258 static void pr_sortblock(FILE *fp, const char *title, int nsb, t_sortblock sb[])
262 fprintf(fp, "%s\n", title);
263 for (i = 0; (i < nsb); i++)
265 fprintf(fp, "i: %5d, iatom: (%5d %5d %5d), blocknr: %5d\n",
266 i, sb[i].iatom[0], sb[i].iatom[1], sb[i].iatom[2],
271 gmx_bool constrain(FILE *fplog, gmx_bool bLog, gmx_bool bEner,
272 struct gmx_constr *constr,
273 t_idef *idef, t_inputrec *ir,
275 gmx_int64_t step, int delta_step,
278 rvec *x, rvec *xprime, rvec *min_proj,
279 gmx_bool bMolPBC, matrix box,
280 real lambda, real *dvdlambda,
281 rvec *v, tensor *vir,
282 t_nrnb *nrnb, int econq)
288 real invdt, vir_fac = 0, t;
291 t_pbc pbc, *pbc_null;
295 if (econq == econqForceDispl && !EI_ENERGY_MINIMIZATION(ir->eI))
297 gmx_incons("constrain called for forces displacements while not doing energy minimization, can not do this while the LINCS and SETTLE constraint connection matrices are mass weighted");
306 scaled_delta_t = step_scaling * ir->delta_t;
308 /* Prepare time step for use in constraint implementations, and
309 avoid generating inf when ir->delta_t = 0. */
310 if (ir->delta_t == 0)
316 invdt = 1.0/scaled_delta_t;
319 if (ir->efep != efepNO && EI_DYNAMICS(ir->eI))
321 /* Set the constraint lengths for the step at which this configuration
322 * is meant to be. The invmasses should not be changed.
324 lambda += delta_step*ir->fepvals->delta_lambda;
329 clear_mat(vir_r_m_dr);
334 settle = &idef->il[F_SETTLE];
335 nsettle = settle->nr/(1+NRAL(F_SETTLE));
339 nth = gmx_omp_nthreads_get(emntSETTLE);
346 /* We do not need full pbc when constraints do not cross charge groups,
347 * i.e. when dd->constraint_comm==NULL.
348 * Note that PBC for constraints is different from PBC for bondeds.
349 * For constraints there is both forward and backward communication.
351 if (ir->ePBC != epbcNONE &&
352 (cr->dd || bMolPBC) && !(cr->dd && cr->dd->constraint_comm == NULL))
354 /* With pbc=screw the screw has been changed to a shift
355 * by the constraint coordinate communication routine,
356 * so that here we can use normal pbc.
358 pbc_null = set_pbc_dd(&pbc, ir->ePBC,
359 DOMAINDECOMP(cr) ? cr->dd->nc : nullptr,
367 /* Communicate the coordinates required for the non-local constraints
368 * for LINCS and/or SETTLE.
372 dd_move_x_constraints(cr->dd, box, x, xprime, econq == econqCoord);
376 /* We need to initialize the non-local components of v.
377 * We never actually use these values, but we do increment them,
378 * so we should avoid uninitialized variables and overflows.
380 clear_constraint_quantity_nonlocal(cr->dd, v);
384 if (constr->lincsd != NULL)
386 bOK = constrain_lincs(fplog, bLog, bEner, ir, step, constr->lincsd, md, cr,
388 box, pbc_null, lambda, dvdlambda,
389 invdt, v, vir != NULL, vir_r_m_dr,
391 constr->maxwarn, &constr->warncount_lincs);
392 if (!bOK && constr->maxwarn >= 0)
396 fprintf(fplog, "Constraint error in algorithm %s at step %s\n",
397 econstr_names[econtLINCS], gmx_step_str(step, buf));
403 if (constr->nblocks > 0)
408 bOK = bshakef(fplog, constr->shaked,
409 md->invmass, constr->nblocks, constr->sblock,
410 idef, ir, x, xprime, nrnb,
411 constr->lagr, lambda, dvdlambda,
412 invdt, v, vir != NULL, vir_r_m_dr,
413 constr->maxwarn >= 0, econq);
416 bOK = bshakef(fplog, constr->shaked,
417 md->invmass, constr->nblocks, constr->sblock,
418 idef, ir, x, min_proj, nrnb,
419 constr->lagr, lambda, dvdlambda,
420 invdt, NULL, vir != NULL, vir_r_m_dr,
421 constr->maxwarn >= 0, econq);
424 gmx_fatal(FARGS, "Internal error, SHAKE called for constraining something else than coordinates");
428 if (!bOK && constr->maxwarn >= 0)
432 fprintf(fplog, "Constraint error in algorithm %s at step %s\n",
433 econstr_names[econtSHAKE], gmx_step_str(step, buf));
441 bool bSettleErrorHasOccurred = false;
446 #pragma omp parallel for num_threads(nth) schedule(static)
447 for (th = 0; th < nth; th++)
453 clear_mat(constr->vir_r_m_dr_th[th]);
456 csettle(constr->settled,
460 invdt, v ? v[0] : NULL,
462 th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
463 th == 0 ? &bSettleErrorHasOccurred : &constr->bSettleErrorHasOccurred[th]);
465 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
467 inc_nrnb(nrnb, eNR_SETTLE, nsettle);
470 inc_nrnb(nrnb, eNR_CONSTR_V, nsettle*3);
474 inc_nrnb(nrnb, eNR_CONSTR_VIR, nsettle*3);
480 case econqForceDispl:
481 #pragma omp parallel for num_threads(nth) schedule(static)
482 for (th = 0; th < nth; th++)
486 int calcvir_atom_end;
490 calcvir_atom_end = 0;
494 calcvir_atom_end = md->homenr;
499 clear_mat(constr->vir_r_m_dr_th[th]);
502 int start_th = (nsettle* th )/nth;
503 int end_th = (nsettle*(th+1))/nth;
505 if (start_th >= 0 && end_th - start_th > 0)
507 settle_proj(constr->settled, econq,
509 settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
512 xprime, min_proj, calcvir_atom_end,
513 th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th]);
516 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
518 /* This is an overestimate */
519 inc_nrnb(nrnb, eNR_SETTLE, nsettle);
521 case econqDeriv_FlexCon:
522 /* Nothing to do, since the are no flexible constraints in settles */
525 gmx_incons("Unknown constraint quantity for settle");
530 /* Reduce the virial contributions over the threads */
531 for (int th = 1; th < nth; th++)
533 m_add(vir_r_m_dr, constr->vir_r_m_dr_th[th], vir_r_m_dr);
537 if (econq == econqCoord)
539 for (int th = 1; th < nth; th++)
541 bSettleErrorHasOccurred = bSettleErrorHasOccurred || constr->bSettleErrorHasOccurred[th];
544 if (bSettleErrorHasOccurred)
548 "\nstep " "%" GMX_PRId64 ": One or more water molecules can not be settled.\n"
549 "Check for bad contacts and/or reduce the timestep if appropriate.\n",
553 fprintf(fplog, "%s", buf);
555 fprintf(stderr, "%s", buf);
556 constr->warncount_settle++;
557 if (constr->warncount_settle > constr->maxwarn)
559 too_many_constraint_warnings(-1, constr->warncount_settle);
569 /* The normal uses of constrain() pass step_scaling = 1.0.
570 * The call to constrain() for SD1 that passes step_scaling =
571 * 0.5 also passes vir = NULL, so cannot reach this
572 * assertion. This assertion should remain until someone knows
573 * that this path works for their intended purpose, and then
574 * they can use scaled_delta_t instead of ir->delta_t
576 assert(gmx_within_tol(step_scaling, 1.0, GMX_REAL_EPS));
580 vir_fac = 0.5/(ir->delta_t*ir->delta_t);
583 vir_fac = 0.5/ir->delta_t;
586 case econqForceDispl:
590 gmx_incons("Unsupported constraint quantity for virial");
595 vir_fac *= 2; /* only constraining over half the distance here */
597 for (int i = 0; i < DIM; i++)
599 for (int j = 0; j < DIM; j++)
601 (*vir)[i][j] = vir_fac*vir_r_m_dr[i][j];
608 dump_confs(fplog, step, constr->warn_mtop, start, homenr, cr, x, xprime, box);
611 if (econq == econqCoord)
613 if (ir->bPull && pull_have_constraint(ir->pull_work))
615 if (EI_DYNAMICS(ir->eI))
617 t = ir->init_t + (step + delta_step)*ir->delta_t;
623 set_pbc(&pbc, ir->ePBC, box);
624 pull_constraint(ir->pull_work, md, &pbc, cr, ir->delta_t, t, x, xprime, v, *vir);
626 if (constr->ed && delta_step > 0)
628 /* apply the essential dynamcs constraints here */
629 do_edsam(ir, step, cr, xprime, v, box, constr->ed);
636 real *constr_rmsd_data(struct gmx_constr *constr)
640 return lincs_rmsd_data(constr->lincsd);
648 real constr_rmsd(struct gmx_constr *constr)
652 return lincs_rmsd(constr->lincsd);
660 static void make_shake_sblock_serial(struct gmx_constr *constr,
661 t_idef *idef, const t_mdatoms *md)
670 /* Since we are processing the local topology,
671 * the F_CONSTRNC ilist has been concatenated to the F_CONSTR ilist.
673 ncons = idef->il[F_CONSTR].nr/3;
675 init_blocka(&sblocks);
676 gen_sblocks(NULL, 0, md->homenr, idef, &sblocks, FALSE);
679 bstart=(idef->nodeid > 0) ? blocks->multinr[idef->nodeid-1] : 0;
680 nblocks=blocks->multinr[idef->nodeid] - bstart;
683 constr->nblocks = sblocks.nr;
686 fprintf(debug, "ncons: %d, bstart: %d, nblocks: %d\n",
687 ncons, bstart, constr->nblocks);
690 /* Calculate block number for each atom */
691 inv_sblock = make_invblocka(&sblocks, md->nr);
693 done_blocka(&sblocks);
695 /* Store the block number in temp array and
696 * sort the constraints in order of the sblock number
697 * and the atom numbers, really sorting a segment of the array!
700 pr_idef(fplog, 0, "Before Sort", idef);
702 iatom = idef->il[F_CONSTR].iatoms;
704 for (i = 0; (i < ncons); i++, iatom += 3)
706 for (m = 0; (m < 3); m++)
708 sb[i].iatom[m] = iatom[m];
710 sb[i].blocknr = inv_sblock[iatom[1]];
713 /* Now sort the blocks */
716 pr_sortblock(debug, "Before sorting", ncons, sb);
717 fprintf(debug, "Going to sort constraints\n");
720 qsort(sb, ncons, (size_t)sizeof(*sb), pcomp);
724 pr_sortblock(debug, "After sorting", ncons, sb);
727 iatom = idef->il[F_CONSTR].iatoms;
728 for (i = 0; (i < ncons); i++, iatom += 3)
730 for (m = 0; (m < 3); m++)
732 iatom[m] = sb[i].iatom[m];
736 pr_idef(fplog, 0, "After Sort", idef);
740 snew(constr->sblock, constr->nblocks+1);
742 for (i = 0; (i < ncons); i++)
744 if (sb[i].blocknr != bnr)
747 constr->sblock[j++] = 3*i;
751 constr->sblock[j++] = 3*ncons;
753 if (j != (constr->nblocks+1))
755 fprintf(stderr, "bstart: %d\n", bstart);
756 fprintf(stderr, "j: %d, nblocks: %d, ncons: %d\n",
757 j, constr->nblocks, ncons);
758 for (i = 0; (i < ncons); i++)
760 fprintf(stderr, "i: %5d sb[i].blocknr: %5d\n", i, sb[i].blocknr);
762 for (j = 0; (j <= constr->nblocks); j++)
764 fprintf(stderr, "sblock[%3d]=%5d\n", j, (int)constr->sblock[j]);
766 gmx_fatal(FARGS, "DEATH HORROR: "
767 "sblocks does not match idef->il[F_CONSTR]");
773 static void make_shake_sblock_dd(struct gmx_constr *constr,
774 const t_ilist *ilcon, const t_block *cgs,
775 const gmx_domdec_t *dd)
780 if (dd->ncg_home+1 > constr->sblock_nalloc)
782 constr->sblock_nalloc = over_alloc_dd(dd->ncg_home+1);
783 srenew(constr->sblock, constr->sblock_nalloc);
787 iatom = ilcon->iatoms;
790 for (c = 0; c < ncons; c++)
792 if (c == 0 || iatom[1] >= cgs->index[cg+1])
794 constr->sblock[constr->nblocks++] = 3*c;
795 while (iatom[1] >= cgs->index[cg+1])
802 constr->sblock[constr->nblocks] = 3*ncons;
805 t_blocka make_at2con(int start, int natoms,
806 const t_ilist *ilist, const t_iparams *iparams,
807 gmx_bool bDynamics, int *nflexiblecons)
809 int *count, ncon, con, con_tot, nflexcon, ftype, i, a;
816 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
818 ncon = ilist[ftype].nr/3;
819 ia = ilist[ftype].iatoms;
820 for (con = 0; con < ncon; con++)
822 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
823 iparams[ia[0]].constr.dB == 0);
828 if (bDynamics || !bFlexCon)
830 for (i = 1; i < 3; i++)
839 *nflexiblecons = nflexcon;
842 at2con.nalloc_index = at2con.nr+1;
843 snew(at2con.index, at2con.nalloc_index);
845 for (a = 0; a < natoms; a++)
847 at2con.index[a+1] = at2con.index[a] + count[a];
850 at2con.nra = at2con.index[natoms];
851 at2con.nalloc_a = at2con.nra;
852 snew(at2con.a, at2con.nalloc_a);
854 /* The F_CONSTRNC constraints have constraint numbers
855 * that continue after the last F_CONSTR constraint.
858 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
860 ncon = ilist[ftype].nr/3;
861 ia = ilist[ftype].iatoms;
862 for (con = 0; con < ncon; con++)
864 bFlexCon = (iparams[ia[0]].constr.dA == 0 &&
865 iparams[ia[0]].constr.dB == 0);
866 if (bDynamics || !bFlexCon)
868 for (i = 1; i < 3; i++)
871 at2con.a[at2con.index[a]+count[a]++] = con_tot;
884 static int *make_at2settle(int natoms, const t_ilist *ilist)
890 /* Set all to no settle */
891 for (a = 0; a < natoms; a++)
896 stride = 1 + NRAL(F_SETTLE);
898 for (s = 0; s < ilist->nr; s += stride)
900 at2s[ilist->iatoms[s+1]] = s/stride;
901 at2s[ilist->iatoms[s+2]] = s/stride;
902 at2s[ilist->iatoms[s+3]] = s/stride;
908 void set_constraints(struct gmx_constr *constr,
909 gmx_localtop_t *top, const t_inputrec *ir,
910 const t_mdatoms *md, t_commrec *cr)
912 t_idef *idef = &top->idef;
914 if (constr->ncon_tot > 0)
916 /* We are using the local topology,
917 * so there are only F_CONSTR constraints.
919 int ncons = idef->il[F_CONSTR].nr/3;
921 /* With DD we might also need to call LINCS with ncons=0 for
922 * communicating coordinates to other nodes that do have constraints.
924 if (ir->eConstrAlg == econtLINCS)
926 set_lincs(idef, md, EI_DYNAMICS(ir->eI), cr, constr->lincsd);
928 if (ir->eConstrAlg == econtSHAKE)
932 make_shake_sblock_dd(constr, &idef->il[F_CONSTR], &top->cgs, cr->dd);
936 make_shake_sblock_serial(constr, idef, md);
938 if (ncons > constr->lagr_nalloc)
940 constr->lagr_nalloc = over_alloc_dd(ncons);
941 srenew(constr->lagr, constr->lagr_nalloc);
948 settle_set_constraints(constr->settled,
949 &idef->il[F_SETTLE], md);
952 /* Make a selection of the local atoms for essential dynamics */
953 if (constr->ed && cr->dd)
955 dd_make_local_ed_indices(cr->dd, constr->ed);
959 static void constr_recur(const t_blocka *at2con,
960 const t_ilist *ilist, const t_iparams *iparams,
962 int at, int depth, int nc, int *path,
963 real r0, real r1, real *r2max,
975 ncon1 = ilist[F_CONSTR].nr/3;
976 ia1 = ilist[F_CONSTR].iatoms;
977 ia2 = ilist[F_CONSTRNC].iatoms;
979 /* Loop over all constraints connected to this atom */
980 for (c = at2con->index[at]; c < at2con->index[at+1]; c++)
983 /* Do not walk over already used constraints */
985 for (a1 = 0; a1 < depth; a1++)
994 ia = constr_iatomptr(ncon1, ia1, ia2, con);
995 /* Flexible constraints currently have length 0, which is incorrect */
998 len = iparams[ia[0]].constr.dA;
1002 len = iparams[ia[0]].constr.dB;
1004 /* In the worst case the bond directions alternate */
1015 /* Assume angles of 120 degrees between all bonds */
1016 if (rn0*rn0 + rn1*rn1 + rn0*rn1 > *r2max)
1018 *r2max = rn0*rn0 + rn1*rn1 + r0*rn1;
1021 fprintf(debug, "Found longer constraint distance: r0 %5.3f r1 %5.3f rmax %5.3f\n", rn0, rn1, sqrt(*r2max));
1022 for (a1 = 0; a1 < depth; a1++)
1024 fprintf(debug, " %d %5.3f",
1026 iparams[constr_iatomptr(ncon1, ia1, ia2, con)[0]].constr.dA);
1028 fprintf(debug, " %d %5.3f\n", con, len);
1031 /* Limit the number of recursions to 1000*nc,
1032 * so a call does not take more than a second,
1033 * even for highly connected systems.
1035 if (depth + 1 < nc && *count < 1000*nc)
1047 constr_recur(at2con, ilist, iparams,
1048 bTopB, a1, depth+1, nc, path, rn0, rn1, r2max, count);
1055 static real constr_r_max_moltype(const gmx_moltype_t *molt,
1056 const t_iparams *iparams,
1057 const t_inputrec *ir)
1059 int natoms, nflexcon, *path, at, count;
1062 real r0, r1, r2maxA, r2maxB, rmax, lam0, lam1;
1064 if (molt->ilist[F_CONSTR].nr == 0 &&
1065 molt->ilist[F_CONSTRNC].nr == 0)
1070 natoms = molt->atoms.nr;
1072 at2con = make_at2con(0, natoms, molt->ilist, iparams,
1073 EI_DYNAMICS(ir->eI), &nflexcon);
1074 snew(path, 1+ir->nProjOrder);
1075 for (at = 0; at < 1+ir->nProjOrder; at++)
1081 for (at = 0; at < natoms; at++)
1087 constr_recur(&at2con, molt->ilist, iparams,
1088 FALSE, at, 0, 1+ir->nProjOrder, path, r0, r1, &r2maxA, &count);
1090 if (ir->efep == efepNO)
1092 rmax = sqrt(r2maxA);
1097 for (at = 0; at < natoms; at++)
1102 constr_recur(&at2con, molt->ilist, iparams,
1103 TRUE, at, 0, 1+ir->nProjOrder, path, r0, r1, &r2maxB, &count);
1105 lam0 = ir->fepvals->init_lambda;
1106 if (EI_DYNAMICS(ir->eI))
1108 lam0 += ir->init_step*ir->fepvals->delta_lambda;
1110 rmax = (1 - lam0)*sqrt(r2maxA) + lam0*sqrt(r2maxB);
1111 if (EI_DYNAMICS(ir->eI))
1113 lam1 = ir->fepvals->init_lambda + (ir->init_step + ir->nsteps)*ir->fepvals->delta_lambda;
1114 rmax = std::max(rmax, (1 - lam1)*std::sqrt(r2maxA) + lam1*std::sqrt(r2maxB));
1118 done_blocka(&at2con);
1124 real constr_r_max(FILE *fplog, const gmx_mtop_t *mtop, const t_inputrec *ir)
1130 for (mt = 0; mt < mtop->nmoltype; mt++)
1132 rmax = std::max(rmax,
1133 constr_r_max_moltype(&mtop->moltype[mt],
1134 mtop->ffparams.iparams, ir));
1139 fprintf(fplog, "Maximum distance for %d constraints, at 120 deg. angles, all-trans: %.3f nm\n", 1+ir->nProjOrder, rmax);
1145 gmx_constr_t init_constraints(FILE *fplog,
1146 const gmx_mtop_t *mtop, const t_inputrec *ir,
1147 gmx_edsam_t ed, t_state *state,
1151 gmx_mtop_ftype_count(mtop, F_CONSTR) +
1152 gmx_mtop_ftype_count(mtop, F_CONSTRNC);
1154 gmx_mtop_ftype_count(mtop, F_SETTLE);
1156 GMX_RELEASE_ASSERT(!ir->bPull || ir->pull_work != NULL, "init_constraints called with COM pulling before/without initializing the pull code");
1158 if (nconstraints + nsettles == 0 &&
1159 !(ir->bPull && pull_have_constraint(ir->pull_work)) &&
1165 struct gmx_constr *constr;
1169 constr->ncon_tot = nconstraints;
1170 constr->nflexcon = 0;
1171 if (nconstraints > 0)
1173 constr->n_at2con_mt = mtop->nmoltype;
1174 snew(constr->at2con_mt, constr->n_at2con_mt);
1175 for (int mt = 0; mt < mtop->nmoltype; mt++)
1178 constr->at2con_mt[mt] = make_at2con(0, mtop->moltype[mt].atoms.nr,
1179 mtop->moltype[mt].ilist,
1180 mtop->ffparams.iparams,
1181 EI_DYNAMICS(ir->eI), &nflexcon);
1182 for (int i = 0; i < mtop->nmolblock; i++)
1184 if (mtop->molblock[i].type == mt)
1186 constr->nflexcon += mtop->molblock[i].nmol*nflexcon;
1191 if (constr->nflexcon > 0)
1195 fprintf(fplog, "There are %d flexible constraints\n",
1197 if (ir->fc_stepsize == 0)
1200 "WARNING: step size for flexible constraining = 0\n"
1201 " All flexible constraints will be rigid.\n"
1202 " Will try to keep all flexible constraints at their original length,\n"
1203 " but the lengths may exhibit some drift.\n\n");
1204 constr->nflexcon = 0;
1207 if (constr->nflexcon > 0)
1209 please_cite(fplog, "Hess2002");
1213 if (ir->eConstrAlg == econtLINCS)
1215 constr->lincsd = init_lincs(fplog, mtop,
1216 constr->nflexcon, constr->at2con_mt,
1217 DOMAINDECOMP(cr) && cr->dd->bInterCGcons,
1218 ir->nLincsIter, ir->nProjOrder);
1221 if (ir->eConstrAlg == econtSHAKE)
1223 if (DOMAINDECOMP(cr) && cr->dd->bInterCGcons)
1225 gmx_fatal(FARGS, "SHAKE is not supported with domain decomposition and constraint that cross charge group boundaries, use LINCS");
1227 if (constr->nflexcon)
1229 gmx_fatal(FARGS, "For this system also velocities and/or forces need to be constrained, this can not be done with SHAKE, you should select LINCS");
1231 please_cite(fplog, "Ryckaert77a");
1234 please_cite(fplog, "Barth95a");
1237 constr->shaked = shake_init();
1243 please_cite(fplog, "Miyamoto92a");
1245 constr->bInterCGsettles = inter_charge_group_settles(mtop);
1247 constr->settled = settle_init(mtop);
1249 /* Make an atom to settle index for use in domain decomposition */
1250 constr->n_at2settle_mt = mtop->nmoltype;
1251 snew(constr->at2settle_mt, constr->n_at2settle_mt);
1252 for (int mt = 0; mt < mtop->nmoltype; mt++)
1254 constr->at2settle_mt[mt] =
1255 make_at2settle(mtop->moltype[mt].atoms.nr,
1256 &mtop->moltype[mt].ilist[F_SETTLE]);
1259 /* Allocate thread-local work arrays */
1260 int nthreads = gmx_omp_nthreads_get(emntSETTLE);
1261 if (nthreads > 1 && constr->vir_r_m_dr_th == NULL)
1263 snew(constr->vir_r_m_dr_th, nthreads);
1264 snew(constr->bSettleErrorHasOccurred, nthreads);
1268 if (nconstraints + nsettles > 0 && ir->epc == epcMTTK)
1270 gmx_fatal(FARGS, "Constraints are not implemented with MTTK pressure control.");
1273 constr->maxwarn = 999;
1274 char *env = getenv("GMX_MAXCONSTRWARN");
1277 constr->maxwarn = 0;
1278 sscanf(env, "%8d", &constr->maxwarn);
1282 "Setting the maximum number of constraint warnings to %d\n",
1288 "Setting the maximum number of constraint warnings to %d\n",
1292 if (constr->maxwarn < 0 && fplog)
1294 fprintf(fplog, "maxwarn < 0, will not stop on constraint errors\n");
1296 constr->warncount_lincs = 0;
1297 constr->warncount_settle = 0;
1299 /* Initialize the essential dynamics sampling.
1300 * Put the pointer to the ED struct in constr */
1302 if (ed != NULL || state->edsamstate.nED > 0)
1304 init_edsam(mtop, ir, cr, ed, state->x, state->box, &state->edsamstate);
1307 constr->warn_mtop = mtop;
1312 const t_blocka *atom2constraints_moltype(gmx_constr_t constr)
1314 return constr->at2con_mt;
1317 const int **atom2settle_moltype(gmx_constr_t constr)
1319 return (const int **)constr->at2settle_mt;
1323 gmx_bool inter_charge_group_constraints(const gmx_mtop_t *mtop)
1325 const gmx_moltype_t *molt;
1329 int *at2cg, cg, a, ftype, i;
1333 for (mb = 0; mb < mtop->nmolblock && !bInterCG; mb++)
1335 molt = &mtop->moltype[mtop->molblock[mb].type];
1337 if (molt->ilist[F_CONSTR].nr > 0 ||
1338 molt->ilist[F_CONSTRNC].nr > 0 ||
1339 molt->ilist[F_SETTLE].nr > 0)
1342 snew(at2cg, molt->atoms.nr);
1343 for (cg = 0; cg < cgs->nr; cg++)
1345 for (a = cgs->index[cg]; a < cgs->index[cg+1]; a++)
1351 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
1353 il = &molt->ilist[ftype];
1354 for (i = 0; i < il->nr && !bInterCG; i += 1+NRAL(ftype))
1356 if (at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+2]])
1370 gmx_bool inter_charge_group_settles(const gmx_mtop_t *mtop)
1372 const gmx_moltype_t *molt;
1376 int *at2cg, cg, a, ftype, i;
1380 for (mb = 0; mb < mtop->nmolblock && !bInterCG; mb++)
1382 molt = &mtop->moltype[mtop->molblock[mb].type];
1384 if (molt->ilist[F_SETTLE].nr > 0)
1387 snew(at2cg, molt->atoms.nr);
1388 for (cg = 0; cg < cgs->nr; cg++)
1390 for (a = cgs->index[cg]; a < cgs->index[cg+1]; a++)
1396 for (ftype = F_SETTLE; ftype <= F_SETTLE; ftype++)
1398 il = &molt->ilist[ftype];
1399 for (i = 0; i < il->nr && !bInterCG; i += 1+NRAL(F_SETTLE))
1401 if (at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+2]] ||
1402 at2cg[il->iatoms[i+1]] != at2cg[il->iatoms[i+3]])
1416 /* helper functions for andersen temperature control, because the
1417 * gmx_constr construct is only defined in constr.c. Return the list
1418 * of blocks (get_sblock) and the number of blocks (get_nblocks). */
1420 extern int *get_sblock(struct gmx_constr *constr)
1422 return constr->sblock;
1425 extern int get_nblocks(struct gmx_constr *constr)
1427 return constr->nblocks;