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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/mdtypes/state.h"
64 #include "gromacs/pbcutil/pbc.h"
65 #include "gromacs/pulling/pull.h"
66 #include "gromacs/topology/block.h"
67 #include "gromacs/topology/invblock.h"
68 #include "gromacs/topology/mtop_lookup.h"
69 #include "gromacs/topology/mtop_util.h"
70 #include "gromacs/utility/exceptions.h"
71 #include "gromacs/utility/fatalerror.h"
72 #include "gromacs/utility/pleasecite.h"
73 #include "gromacs/utility/smalloc.h"
74 #include "gromacs/utility/txtdump.h"
76 typedef struct gmx_constr
{
77 int ncon_tot
; /* The total number of constraints */
78 int nflexcon
; /* The number of flexible constraints */
79 int n_at2con_mt
; /* The size of at2con = #moltypes */
80 t_blocka
*at2con_mt
; /* A list of atoms to constraints */
81 int n_at2settle_mt
; /* The size of at2settle = #moltypes */
82 int **at2settle_mt
; /* A list of atoms to settles */
83 gmx_bool bInterCGsettles
;
84 gmx_lincsdata_t lincsd
; /* LINCS data */
85 gmx_shakedata_t shaked
; /* SHAKE data */
86 gmx_settledata_t settled
; /* SETTLE data */
87 int nblocks
; /* The number of SHAKE blocks */
88 int *sblock
; /* The SHAKE blocks */
89 int sblock_nalloc
; /* The allocation size of sblock */
90 real
*lagr
; /* -2 times the Lagrange multipliers for SHAKE */
91 int lagr_nalloc
; /* The allocation size of lagr */
92 int maxwarn
; /* The maximum number of warnings */
95 gmx_edsam_t ed
; /* The essential dynamics data */
97 /* Thread local working data */
98 tensor
*vir_r_m_dr_th
; /* Thread virial contribution */
99 bool *bSettleErrorHasOccurred
; /* Did a settle error occur? */
101 /* Only used for printing warnings */
102 const gmx_mtop_t
*warn_mtop
; /* Pointer to the global topology */
110 static int pcomp(const void *p1
, const void *p2
)
113 int min1
, min2
, max1
, max2
;
114 t_sortblock
*a1
= (t_sortblock
*)p1
;
115 t_sortblock
*a2
= (t_sortblock
*)p2
;
117 db
= a1
->blocknr
-a2
->blocknr
;
124 min1
= std::min(a1
->iatom
[1], a1
->iatom
[2]);
125 max1
= std::max(a1
->iatom
[1], a1
->iatom
[2]);
126 min2
= std::min(a2
->iatom
[1], a2
->iatom
[2]);
127 max2
= std::max(a2
->iatom
[1], a2
->iatom
[2]);
139 int n_flexible_constraints(struct gmx_constr
*constr
)
145 nflexcon
= constr
->nflexcon
;
155 static void clear_constraint_quantity_nonlocal(gmx_domdec_t
*dd
, rvec
*q
)
157 int nonlocal_at_start
, nonlocal_at_end
, at
;
159 dd_get_constraint_range(dd
, &nonlocal_at_start
, &nonlocal_at_end
);
161 for (at
= nonlocal_at_start
; at
< nonlocal_at_end
; at
++)
167 void too_many_constraint_warnings(int eConstrAlg
, int warncount
)
170 "Too many %s warnings (%d)\n"
171 "If you know what you are doing you can %s"
172 "set the environment variable GMX_MAXCONSTRWARN to -1,\n"
173 "but normally it is better to fix the problem",
174 (eConstrAlg
== econtLINCS
) ? "LINCS" : "SETTLE", warncount
,
175 (eConstrAlg
== econtLINCS
) ?
176 "adjust the lincs warning threshold in your mdp file\nor " : "\n");
179 static void write_constr_pdb(const char *fn
, const char *title
,
180 const gmx_mtop_t
*mtop
,
181 int start
, int homenr
, t_commrec
*cr
,
182 rvec x
[], matrix box
)
186 int dd_ac0
= 0, dd_ac1
= 0, i
, ii
, resnr
;
188 const char *anm
, *resnm
;
191 if (DOMAINDECOMP(cr
))
194 dd_get_constraint_range(dd
, &dd_ac0
, &dd_ac1
);
201 sprintf(fname
, "%s_n%d.pdb", fn
, cr
->sim_nodeid
);
205 sprintf(fname
, "%s.pdb", fn
);
208 out
= gmx_fio_fopen(fname
, "w");
210 fprintf(out
, "TITLE %s\n", title
);
211 gmx_write_pdb_box(out
, -1, box
);
213 for (i
= start
; i
< start
+homenr
; i
++)
217 if (i
>= dd
->nat_home
&& i
< dd_ac0
)
221 ii
= dd
->gatindex
[i
];
227 mtopGetAtomAndResidueName(mtop
, ii
, &molb
, &anm
, &resnr
, &resnm
, nullptr);
228 gmx_fprintf_pdb_atomline(out
, epdbATOM
, ii
+1, anm
, ' ', resnm
, ' ', resnr
, ' ',
229 10*x
[i
][XX
], 10*x
[i
][YY
], 10*x
[i
][ZZ
], 1.0, 0.0, "");
231 fprintf(out
, "TER\n");
236 static void dump_confs(FILE *fplog
, gmx_int64_t step
, const gmx_mtop_t
*mtop
,
237 int start
, int homenr
, t_commrec
*cr
,
238 rvec x
[], rvec xprime
[], matrix box
)
240 char buf
[STRLEN
], buf2
[22];
242 char *env
= getenv("GMX_SUPPRESS_DUMP");
248 sprintf(buf
, "step%sb", gmx_step_str(step
, buf2
));
249 write_constr_pdb(buf
, "initial coordinates",
250 mtop
, start
, homenr
, cr
, x
, box
);
251 sprintf(buf
, "step%sc", gmx_step_str(step
, buf2
));
252 write_constr_pdb(buf
, "coordinates after constraining",
253 mtop
, start
, homenr
, cr
, xprime
, box
);
256 fprintf(fplog
, "Wrote pdb files with previous and current coordinates\n");
258 fprintf(stderr
, "Wrote pdb files with previous and current coordinates\n");
261 static void pr_sortblock(FILE *fp
, const char *title
, int nsb
, t_sortblock sb
[])
265 fprintf(fp
, "%s\n", title
);
266 for (i
= 0; (i
< nsb
); i
++)
268 fprintf(fp
, "i: %5d, iatom: (%5d %5d %5d), blocknr: %5d\n",
269 i
, sb
[i
].iatom
[0], sb
[i
].iatom
[1], sb
[i
].iatom
[2],
274 gmx_bool
constrain(FILE *fplog
, gmx_bool bLog
, gmx_bool bEner
,
275 struct gmx_constr
*constr
,
276 t_idef
*idef
, t_inputrec
*ir
,
278 gmx_int64_t step
, int delta_step
,
281 rvec
*x
, rvec
*xprime
, rvec
*min_proj
,
282 gmx_bool bMolPBC
, matrix box
,
283 real lambda
, real
*dvdlambda
,
284 rvec
*v
, tensor
*vir
,
285 t_nrnb
*nrnb
, int econq
)
291 real invdt
, vir_fac
= 0, t
;
294 t_pbc pbc
, *pbc_null
;
298 if (econq
== econqForceDispl
&& !EI_ENERGY_MINIMIZATION(ir
->eI
))
300 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");
309 scaled_delta_t
= step_scaling
* ir
->delta_t
;
311 /* Prepare time step for use in constraint implementations, and
312 avoid generating inf when ir->delta_t = 0. */
313 if (ir
->delta_t
== 0)
319 invdt
= 1.0/scaled_delta_t
;
322 if (ir
->efep
!= efepNO
&& EI_DYNAMICS(ir
->eI
))
324 /* Set the constraint lengths for the step at which this configuration
325 * is meant to be. The invmasses should not be changed.
327 lambda
+= delta_step
*ir
->fepvals
->delta_lambda
;
332 clear_mat(vir_r_m_dr
);
337 settle
= &idef
->il
[F_SETTLE
];
338 nsettle
= settle
->nr
/(1+NRAL(F_SETTLE
));
342 nth
= gmx_omp_nthreads_get(emntSETTLE
);
349 /* We do not need full pbc when constraints do not cross charge groups,
350 * i.e. when dd->constraint_comm==NULL.
351 * Note that PBC for constraints is different from PBC for bondeds.
352 * For constraints there is both forward and backward communication.
354 if (ir
->ePBC
!= epbcNONE
&&
355 (cr
->dd
|| bMolPBC
) && !(cr
->dd
&& cr
->dd
->constraint_comm
== nullptr))
357 /* With pbc=screw the screw has been changed to a shift
358 * by the constraint coordinate communication routine,
359 * so that here we can use normal pbc.
361 pbc_null
= set_pbc_dd(&pbc
, ir
->ePBC
,
362 DOMAINDECOMP(cr
) ? cr
->dd
->nc
: nullptr,
370 /* Communicate the coordinates required for the non-local constraints
371 * for LINCS and/or SETTLE.
375 dd_move_x_constraints(cr
->dd
, box
, x
, xprime
, econq
== econqCoord
);
379 /* We need to initialize the non-local components of v.
380 * We never actually use these values, but we do increment them,
381 * so we should avoid uninitialized variables and overflows.
383 clear_constraint_quantity_nonlocal(cr
->dd
, v
);
387 if (constr
->lincsd
!= nullptr)
389 bOK
= constrain_lincs(fplog
, bLog
, bEner
, ir
, step
, constr
->lincsd
, md
, cr
,
391 box
, pbc_null
, lambda
, dvdlambda
,
392 invdt
, v
, vir
!= nullptr, vir_r_m_dr
,
394 constr
->maxwarn
, &constr
->warncount_lincs
);
395 if (!bOK
&& constr
->maxwarn
< INT_MAX
)
397 if (fplog
!= nullptr)
399 fprintf(fplog
, "Constraint error in algorithm %s at step %s\n",
400 econstr_names
[econtLINCS
], gmx_step_str(step
, buf
));
406 if (constr
->nblocks
> 0)
411 bOK
= bshakef(fplog
, constr
->shaked
,
412 md
->invmass
, constr
->nblocks
, constr
->sblock
,
413 idef
, ir
, x
, xprime
, nrnb
,
414 constr
->lagr
, lambda
, dvdlambda
,
415 invdt
, v
, vir
!= nullptr, vir_r_m_dr
,
416 constr
->maxwarn
< INT_MAX
, econq
);
419 bOK
= bshakef(fplog
, constr
->shaked
,
420 md
->invmass
, constr
->nblocks
, constr
->sblock
,
421 idef
, ir
, x
, min_proj
, nrnb
,
422 constr
->lagr
, lambda
, dvdlambda
,
423 invdt
, nullptr, vir
!= nullptr, vir_r_m_dr
,
424 constr
->maxwarn
< INT_MAX
, econq
);
427 gmx_fatal(FARGS
, "Internal error, SHAKE called for constraining something else than coordinates");
431 if (!bOK
&& constr
->maxwarn
< INT_MAX
)
433 if (fplog
!= nullptr)
435 fprintf(fplog
, "Constraint error in algorithm %s at step %s\n",
436 econstr_names
[econtSHAKE
], gmx_step_str(step
, buf
));
444 bool bSettleErrorHasOccurred
= false;
449 #pragma omp parallel for num_threads(nth) schedule(static)
450 for (th
= 0; th
< nth
; th
++)
456 clear_mat(constr
->vir_r_m_dr_th
[th
]);
459 csettle(constr
->settled
,
463 invdt
, v
? v
[0] : nullptr,
465 th
== 0 ? vir_r_m_dr
: constr
->vir_r_m_dr_th
[th
],
466 th
== 0 ? &bSettleErrorHasOccurred
: &constr
->bSettleErrorHasOccurred
[th
]);
468 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
470 inc_nrnb(nrnb
, eNR_SETTLE
, nsettle
);
473 inc_nrnb(nrnb
, eNR_CONSTR_V
, nsettle
*3);
477 inc_nrnb(nrnb
, eNR_CONSTR_VIR
, nsettle
*3);
483 case econqForceDispl
:
484 #pragma omp parallel for num_threads(nth) schedule(static)
485 for (th
= 0; th
< nth
; th
++)
489 int calcvir_atom_end
;
493 calcvir_atom_end
= 0;
497 calcvir_atom_end
= md
->homenr
;
502 clear_mat(constr
->vir_r_m_dr_th
[th
]);
505 int start_th
= (nsettle
* th
)/nth
;
506 int end_th
= (nsettle
*(th
+1))/nth
;
508 if (start_th
>= 0 && end_th
- start_th
> 0)
510 settle_proj(constr
->settled
, econq
,
512 settle
->iatoms
+start_th
*(1+NRAL(F_SETTLE
)),
515 xprime
, min_proj
, calcvir_atom_end
,
516 th
== 0 ? vir_r_m_dr
: constr
->vir_r_m_dr_th
[th
]);
519 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
;
521 /* This is an overestimate */
522 inc_nrnb(nrnb
, eNR_SETTLE
, nsettle
);
524 case econqDeriv_FlexCon
:
525 /* Nothing to do, since the are no flexible constraints in settles */
528 gmx_incons("Unknown constraint quantity for settle");
533 /* Reduce the virial contributions over the threads */
534 for (int th
= 1; th
< nth
; th
++)
536 m_add(vir_r_m_dr
, constr
->vir_r_m_dr_th
[th
], vir_r_m_dr
);
540 if (econq
== econqCoord
)
542 for (int th
= 1; th
< nth
; th
++)
544 bSettleErrorHasOccurred
= bSettleErrorHasOccurred
|| constr
->bSettleErrorHasOccurred
[th
];
547 if (bSettleErrorHasOccurred
)
551 "\nstep " "%" GMX_PRId64
": One or more water molecules can not be settled.\n"
552 "Check for bad contacts and/or reduce the timestep if appropriate.\n",
556 fprintf(fplog
, "%s", buf
);
558 fprintf(stderr
, "%s", buf
);
559 constr
->warncount_settle
++;
560 if (constr
->warncount_settle
> constr
->maxwarn
)
562 too_many_constraint_warnings(-1, constr
->warncount_settle
);
573 /* The normal uses of constrain() pass step_scaling = 1.0.
574 * The call to constrain() for SD1 that passes step_scaling =
575 * 0.5 also passes vir = NULL, so cannot reach this
576 * assertion. This assertion should remain until someone knows
577 * that this path works for their intended purpose, and then
578 * they can use scaled_delta_t instead of ir->delta_t
580 assert(gmx_within_tol(step_scaling
, 1.0, GMX_REAL_EPS
));
584 vir_fac
= 0.5/(ir
->delta_t
*ir
->delta_t
);
587 vir_fac
= 0.5/ir
->delta_t
;
590 case econqForceDispl
:
594 gmx_incons("Unsupported constraint quantity for virial");
599 vir_fac
*= 2; /* only constraining over half the distance here */
601 for (int i
= 0; i
< DIM
; i
++)
603 for (int j
= 0; j
< DIM
; j
++)
605 (*vir
)[i
][j
] = vir_fac
*vir_r_m_dr
[i
][j
];
612 dump_confs(fplog
, step
, constr
->warn_mtop
, start
, homenr
, cr
, x
, xprime
, box
);
615 if (econq
== econqCoord
)
617 if (ir
->bPull
&& pull_have_constraint(ir
->pull_work
))
619 if (EI_DYNAMICS(ir
->eI
))
621 t
= ir
->init_t
+ (step
+ delta_step
)*ir
->delta_t
;
627 set_pbc(&pbc
, ir
->ePBC
, box
);
628 pull_constraint(ir
->pull_work
, md
, &pbc
, cr
, ir
->delta_t
, t
, x
, xprime
, v
, *vir
);
630 if (constr
->ed
&& delta_step
> 0)
632 /* apply the essential dynamcs constraints here */
633 do_edsam(ir
, step
, cr
, xprime
, v
, box
, constr
->ed
);
640 real
*constr_rmsd_data(struct gmx_constr
*constr
)
644 return lincs_rmsd_data(constr
->lincsd
);
652 real
constr_rmsd(struct gmx_constr
*constr
)
656 return lincs_rmsd(constr
->lincsd
);
664 static void make_shake_sblock_serial(struct gmx_constr
*constr
,
665 t_idef
*idef
, const t_mdatoms
*md
)
674 /* Since we are processing the local topology,
675 * the F_CONSTRNC ilist has been concatenated to the F_CONSTR ilist.
677 ncons
= idef
->il
[F_CONSTR
].nr
/3;
679 init_blocka(&sblocks
);
680 gen_sblocks(nullptr, 0, md
->homenr
, idef
, &sblocks
, FALSE
);
683 bstart=(idef->nodeid > 0) ? blocks->multinr[idef->nodeid-1] : 0;
684 nblocks=blocks->multinr[idef->nodeid] - bstart;
687 constr
->nblocks
= sblocks
.nr
;
690 fprintf(debug
, "ncons: %d, bstart: %d, nblocks: %d\n",
691 ncons
, bstart
, constr
->nblocks
);
694 /* Calculate block number for each atom */
695 inv_sblock
= make_invblocka(&sblocks
, md
->nr
);
697 done_blocka(&sblocks
);
699 /* Store the block number in temp array and
700 * sort the constraints in order of the sblock number
701 * and the atom numbers, really sorting a segment of the array!
704 pr_idef(fplog
, 0, "Before Sort", idef
);
706 iatom
= idef
->il
[F_CONSTR
].iatoms
;
708 for (i
= 0; (i
< ncons
); i
++, iatom
+= 3)
710 for (m
= 0; (m
< 3); m
++)
712 sb
[i
].iatom
[m
] = iatom
[m
];
714 sb
[i
].blocknr
= inv_sblock
[iatom
[1]];
717 /* Now sort the blocks */
720 pr_sortblock(debug
, "Before sorting", ncons
, sb
);
721 fprintf(debug
, "Going to sort constraints\n");
724 qsort(sb
, ncons
, (size_t)sizeof(*sb
), pcomp
);
728 pr_sortblock(debug
, "After sorting", ncons
, sb
);
731 iatom
= idef
->il
[F_CONSTR
].iatoms
;
732 for (i
= 0; (i
< ncons
); i
++, iatom
+= 3)
734 for (m
= 0; (m
< 3); m
++)
736 iatom
[m
] = sb
[i
].iatom
[m
];
740 pr_idef(fplog
, 0, "After Sort", idef
);
744 snew(constr
->sblock
, constr
->nblocks
+1);
746 for (i
= 0; (i
< ncons
); i
++)
748 if (sb
[i
].blocknr
!= bnr
)
751 constr
->sblock
[j
++] = 3*i
;
755 constr
->sblock
[j
++] = 3*ncons
;
757 if (j
!= (constr
->nblocks
+1))
759 fprintf(stderr
, "bstart: %d\n", bstart
);
760 fprintf(stderr
, "j: %d, nblocks: %d, ncons: %d\n",
761 j
, constr
->nblocks
, ncons
);
762 for (i
= 0; (i
< ncons
); i
++)
764 fprintf(stderr
, "i: %5d sb[i].blocknr: %5d\n", i
, sb
[i
].blocknr
);
766 for (j
= 0; (j
<= constr
->nblocks
); j
++)
768 fprintf(stderr
, "sblock[%3d]=%5d\n", j
, (int)constr
->sblock
[j
]);
770 gmx_fatal(FARGS
, "DEATH HORROR: "
771 "sblocks does not match idef->il[F_CONSTR]");
777 static void make_shake_sblock_dd(struct gmx_constr
*constr
,
778 const t_ilist
*ilcon
, const t_block
*cgs
,
779 const gmx_domdec_t
*dd
)
784 if (dd
->ncg_home
+1 > constr
->sblock_nalloc
)
786 constr
->sblock_nalloc
= over_alloc_dd(dd
->ncg_home
+1);
787 srenew(constr
->sblock
, constr
->sblock_nalloc
);
791 iatom
= ilcon
->iatoms
;
794 for (c
= 0; c
< ncons
; c
++)
796 if (c
== 0 || iatom
[1] >= cgs
->index
[cg
+1])
798 constr
->sblock
[constr
->nblocks
++] = 3*c
;
799 while (iatom
[1] >= cgs
->index
[cg
+1])
806 constr
->sblock
[constr
->nblocks
] = 3*ncons
;
809 t_blocka
make_at2con(int start
, int natoms
,
810 const t_ilist
*ilist
, const t_iparams
*iparams
,
811 gmx_bool bDynamics
, int *nflexiblecons
)
813 int *count
, ncon
, con
, con_tot
, nflexcon
, ftype
, i
, a
;
820 for (ftype
= F_CONSTR
; ftype
<= F_CONSTRNC
; ftype
++)
822 ncon
= ilist
[ftype
].nr
/3;
823 ia
= ilist
[ftype
].iatoms
;
824 for (con
= 0; con
< ncon
; con
++)
826 bFlexCon
= (iparams
[ia
[0]].constr
.dA
== 0 &&
827 iparams
[ia
[0]].constr
.dB
== 0);
832 if (bDynamics
|| !bFlexCon
)
834 for (i
= 1; i
< 3; i
++)
843 *nflexiblecons
= nflexcon
;
846 at2con
.nalloc_index
= at2con
.nr
+1;
847 snew(at2con
.index
, at2con
.nalloc_index
);
849 for (a
= 0; a
< natoms
; a
++)
851 at2con
.index
[a
+1] = at2con
.index
[a
] + count
[a
];
854 at2con
.nra
= at2con
.index
[natoms
];
855 at2con
.nalloc_a
= at2con
.nra
;
856 snew(at2con
.a
, at2con
.nalloc_a
);
858 /* The F_CONSTRNC constraints have constraint numbers
859 * that continue after the last F_CONSTR constraint.
862 for (ftype
= F_CONSTR
; ftype
<= F_CONSTRNC
; ftype
++)
864 ncon
= ilist
[ftype
].nr
/3;
865 ia
= ilist
[ftype
].iatoms
;
866 for (con
= 0; con
< ncon
; con
++)
868 bFlexCon
= (iparams
[ia
[0]].constr
.dA
== 0 &&
869 iparams
[ia
[0]].constr
.dB
== 0);
870 if (bDynamics
|| !bFlexCon
)
872 for (i
= 1; i
< 3; i
++)
875 at2con
.a
[at2con
.index
[a
]+count
[a
]++] = con_tot
;
888 static int *make_at2settle(int natoms
, const t_ilist
*ilist
)
894 /* Set all to no settle */
895 for (a
= 0; a
< natoms
; a
++)
900 stride
= 1 + NRAL(F_SETTLE
);
902 for (s
= 0; s
< ilist
->nr
; s
+= stride
)
904 at2s
[ilist
->iatoms
[s
+1]] = s
/stride
;
905 at2s
[ilist
->iatoms
[s
+2]] = s
/stride
;
906 at2s
[ilist
->iatoms
[s
+3]] = s
/stride
;
912 void set_constraints(struct gmx_constr
*constr
,
913 gmx_localtop_t
*top
, const t_inputrec
*ir
,
914 const t_mdatoms
*md
, t_commrec
*cr
)
916 t_idef
*idef
= &top
->idef
;
918 if (constr
->ncon_tot
> 0)
920 /* We are using the local topology,
921 * so there are only F_CONSTR constraints.
923 int ncons
= idef
->il
[F_CONSTR
].nr
/3;
925 /* With DD we might also need to call LINCS with ncons=0 for
926 * communicating coordinates to other nodes that do have constraints.
928 if (ir
->eConstrAlg
== econtLINCS
)
930 set_lincs(idef
, md
, EI_DYNAMICS(ir
->eI
), cr
, constr
->lincsd
);
932 if (ir
->eConstrAlg
== econtSHAKE
)
936 make_shake_sblock_dd(constr
, &idef
->il
[F_CONSTR
], &top
->cgs
, cr
->dd
);
940 make_shake_sblock_serial(constr
, idef
, md
);
942 if (ncons
> constr
->lagr_nalloc
)
944 constr
->lagr_nalloc
= over_alloc_dd(ncons
);
945 srenew(constr
->lagr
, constr
->lagr_nalloc
);
952 settle_set_constraints(constr
->settled
,
953 &idef
->il
[F_SETTLE
], md
);
956 /* Make a selection of the local atoms for essential dynamics */
957 if (constr
->ed
&& cr
->dd
)
959 dd_make_local_ed_indices(cr
->dd
, constr
->ed
);
963 static void constr_recur(const t_blocka
*at2con
,
964 const t_ilist
*ilist
, const t_iparams
*iparams
,
966 int at
, int depth
, int nc
, int *path
,
967 real r0
, real r1
, real
*r2max
,
979 ncon1
= ilist
[F_CONSTR
].nr
/3;
980 ia1
= ilist
[F_CONSTR
].iatoms
;
981 ia2
= ilist
[F_CONSTRNC
].iatoms
;
983 /* Loop over all constraints connected to this atom */
984 for (c
= at2con
->index
[at
]; c
< at2con
->index
[at
+1]; c
++)
987 /* Do not walk over already used constraints */
989 for (a1
= 0; a1
< depth
; a1
++)
998 ia
= constr_iatomptr(ncon1
, ia1
, ia2
, con
);
999 /* Flexible constraints currently have length 0, which is incorrect */
1002 len
= iparams
[ia
[0]].constr
.dA
;
1006 len
= iparams
[ia
[0]].constr
.dB
;
1008 /* In the worst case the bond directions alternate */
1019 /* Assume angles of 120 degrees between all bonds */
1020 if (rn0
*rn0
+ rn1
*rn1
+ rn0
*rn1
> *r2max
)
1022 *r2max
= rn0
*rn0
+ rn1
*rn1
+ r0
*rn1
;
1025 fprintf(debug
, "Found longer constraint distance: r0 %5.3f r1 %5.3f rmax %5.3f\n", rn0
, rn1
, sqrt(*r2max
));
1026 for (a1
= 0; a1
< depth
; a1
++)
1028 fprintf(debug
, " %d %5.3f",
1030 iparams
[constr_iatomptr(ncon1
, ia1
, ia2
, con
)[0]].constr
.dA
);
1032 fprintf(debug
, " %d %5.3f\n", con
, len
);
1035 /* Limit the number of recursions to 1000*nc,
1036 * so a call does not take more than a second,
1037 * even for highly connected systems.
1039 if (depth
+ 1 < nc
&& *count
< 1000*nc
)
1051 constr_recur(at2con
, ilist
, iparams
,
1052 bTopB
, a1
, depth
+1, nc
, path
, rn0
, rn1
, r2max
, count
);
1059 static real
constr_r_max_moltype(const gmx_moltype_t
*molt
,
1060 const t_iparams
*iparams
,
1061 const t_inputrec
*ir
)
1063 int natoms
, nflexcon
, *path
, at
, count
;
1066 real r0
, r1
, r2maxA
, r2maxB
, rmax
, lam0
, lam1
;
1068 if (molt
->ilist
[F_CONSTR
].nr
== 0 &&
1069 molt
->ilist
[F_CONSTRNC
].nr
== 0)
1074 natoms
= molt
->atoms
.nr
;
1076 at2con
= make_at2con(0, natoms
, molt
->ilist
, iparams
,
1077 EI_DYNAMICS(ir
->eI
), &nflexcon
);
1078 snew(path
, 1+ir
->nProjOrder
);
1079 for (at
= 0; at
< 1+ir
->nProjOrder
; at
++)
1085 for (at
= 0; at
< natoms
; at
++)
1091 constr_recur(&at2con
, molt
->ilist
, iparams
,
1092 FALSE
, at
, 0, 1+ir
->nProjOrder
, path
, r0
, r1
, &r2maxA
, &count
);
1094 if (ir
->efep
== efepNO
)
1096 rmax
= sqrt(r2maxA
);
1101 for (at
= 0; at
< natoms
; at
++)
1106 constr_recur(&at2con
, molt
->ilist
, iparams
,
1107 TRUE
, at
, 0, 1+ir
->nProjOrder
, path
, r0
, r1
, &r2maxB
, &count
);
1109 lam0
= ir
->fepvals
->init_lambda
;
1110 if (EI_DYNAMICS(ir
->eI
))
1112 lam0
+= ir
->init_step
*ir
->fepvals
->delta_lambda
;
1114 rmax
= (1 - lam0
)*sqrt(r2maxA
) + lam0
*sqrt(r2maxB
);
1115 if (EI_DYNAMICS(ir
->eI
))
1117 lam1
= ir
->fepvals
->init_lambda
+ (ir
->init_step
+ ir
->nsteps
)*ir
->fepvals
->delta_lambda
;
1118 rmax
= std::max(rmax
, (1 - lam1
)*std::sqrt(r2maxA
) + lam1
*std::sqrt(r2maxB
));
1122 done_blocka(&at2con
);
1128 real
constr_r_max(FILE *fplog
, const gmx_mtop_t
*mtop
, const t_inputrec
*ir
)
1134 for (mt
= 0; mt
< mtop
->nmoltype
; mt
++)
1136 rmax
= std::max(rmax
,
1137 constr_r_max_moltype(&mtop
->moltype
[mt
],
1138 mtop
->ffparams
.iparams
, ir
));
1143 fprintf(fplog
, "Maximum distance for %d constraints, at 120 deg. angles, all-trans: %.3f nm\n", 1+ir
->nProjOrder
, rmax
);
1149 gmx_constr_t
init_constraints(FILE *fplog
,
1150 const gmx_mtop_t
*mtop
, const t_inputrec
*ir
,
1151 gmx_edsam_t ed
, edsamhistory_t
*edsamHistory
, t_state
*state
,
1155 gmx_mtop_ftype_count(mtop
, F_CONSTR
) +
1156 gmx_mtop_ftype_count(mtop
, F_CONSTRNC
);
1158 gmx_mtop_ftype_count(mtop
, F_SETTLE
);
1160 GMX_RELEASE_ASSERT(!ir
->bPull
|| ir
->pull_work
!= nullptr, "init_constraints called with COM pulling before/without initializing the pull code");
1162 if (nconstraints
+ nsettles
== 0 &&
1163 !(ir
->bPull
&& pull_have_constraint(ir
->pull_work
)) &&
1169 struct gmx_constr
*constr
;
1173 constr
->ncon_tot
= nconstraints
;
1174 constr
->nflexcon
= 0;
1175 if (nconstraints
> 0)
1177 constr
->n_at2con_mt
= mtop
->nmoltype
;
1178 snew(constr
->at2con_mt
, constr
->n_at2con_mt
);
1179 for (int mt
= 0; mt
< mtop
->nmoltype
; mt
++)
1182 constr
->at2con_mt
[mt
] = make_at2con(0, mtop
->moltype
[mt
].atoms
.nr
,
1183 mtop
->moltype
[mt
].ilist
,
1184 mtop
->ffparams
.iparams
,
1185 EI_DYNAMICS(ir
->eI
), &nflexcon
);
1186 for (int i
= 0; i
< mtop
->nmolblock
; i
++)
1188 if (mtop
->molblock
[i
].type
== mt
)
1190 constr
->nflexcon
+= mtop
->molblock
[i
].nmol
*nflexcon
;
1195 if (constr
->nflexcon
> 0)
1199 fprintf(fplog
, "There are %d flexible constraints\n",
1201 if (ir
->fc_stepsize
== 0)
1204 "WARNING: step size for flexible constraining = 0\n"
1205 " All flexible constraints will be rigid.\n"
1206 " Will try to keep all flexible constraints at their original length,\n"
1207 " but the lengths may exhibit some drift.\n\n");
1208 constr
->nflexcon
= 0;
1211 if (constr
->nflexcon
> 0)
1213 please_cite(fplog
, "Hess2002");
1217 if (ir
->eConstrAlg
== econtLINCS
)
1219 constr
->lincsd
= init_lincs(fplog
, mtop
,
1220 constr
->nflexcon
, constr
->at2con_mt
,
1221 DOMAINDECOMP(cr
) && cr
->dd
->bInterCGcons
,
1222 ir
->nLincsIter
, ir
->nProjOrder
);
1225 if (ir
->eConstrAlg
== econtSHAKE
)
1227 if (DOMAINDECOMP(cr
) && cr
->dd
->bInterCGcons
)
1229 gmx_fatal(FARGS
, "SHAKE is not supported with domain decomposition and constraint that cross charge group boundaries, use LINCS");
1231 if (constr
->nflexcon
)
1233 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");
1235 please_cite(fplog
, "Ryckaert77a");
1238 please_cite(fplog
, "Barth95a");
1241 constr
->shaked
= shake_init();
1247 please_cite(fplog
, "Miyamoto92a");
1249 constr
->bInterCGsettles
= inter_charge_group_settles(mtop
);
1251 constr
->settled
= settle_init(mtop
);
1253 /* Make an atom to settle index for use in domain decomposition */
1254 constr
->n_at2settle_mt
= mtop
->nmoltype
;
1255 snew(constr
->at2settle_mt
, constr
->n_at2settle_mt
);
1256 for (int mt
= 0; mt
< mtop
->nmoltype
; mt
++)
1258 constr
->at2settle_mt
[mt
] =
1259 make_at2settle(mtop
->moltype
[mt
].atoms
.nr
,
1260 &mtop
->moltype
[mt
].ilist
[F_SETTLE
]);
1263 /* Allocate thread-local work arrays */
1264 int nthreads
= gmx_omp_nthreads_get(emntSETTLE
);
1265 if (nthreads
> 1 && constr
->vir_r_m_dr_th
== nullptr)
1267 snew(constr
->vir_r_m_dr_th
, nthreads
);
1268 snew(constr
->bSettleErrorHasOccurred
, nthreads
);
1272 if (nconstraints
+ nsettles
> 0 && ir
->epc
== epcMTTK
)
1274 gmx_fatal(FARGS
, "Constraints are not implemented with MTTK pressure control.");
1277 constr
->maxwarn
= 999;
1278 char *env
= getenv("GMX_MAXCONSTRWARN");
1281 constr
->maxwarn
= 0;
1282 sscanf(env
, "%8d", &constr
->maxwarn
);
1283 if (constr
->maxwarn
< 0)
1285 constr
->maxwarn
= INT_MAX
;
1290 "Setting the maximum number of constraint warnings to %d\n",
1296 "Setting the maximum number of constraint warnings to %d\n",
1300 constr
->warncount_lincs
= 0;
1301 constr
->warncount_settle
= 0;
1303 /* Initialize the essential dynamics sampling.
1304 * Put the pointer to the ED struct in constr */
1306 if (ed
!= nullptr || edsamHistory
!= nullptr)
1308 init_edsam(mtop
, ir
, cr
, ed
, as_rvec_array(state
->x
.data()), state
->box
, edsamHistory
);
1311 constr
->warn_mtop
= mtop
;
1316 const t_blocka
*atom2constraints_moltype(gmx_constr_t constr
)
1318 return constr
->at2con_mt
;
1321 const int **atom2settle_moltype(gmx_constr_t constr
)
1323 return (const int **)constr
->at2settle_mt
;
1327 gmx_bool
inter_charge_group_constraints(const gmx_mtop_t
*mtop
)
1329 const gmx_moltype_t
*molt
;
1333 int *at2cg
, cg
, a
, ftype
, i
;
1337 for (mb
= 0; mb
< mtop
->nmolblock
&& !bInterCG
; mb
++)
1339 molt
= &mtop
->moltype
[mtop
->molblock
[mb
].type
];
1341 if (molt
->ilist
[F_CONSTR
].nr
> 0 ||
1342 molt
->ilist
[F_CONSTRNC
].nr
> 0 ||
1343 molt
->ilist
[F_SETTLE
].nr
> 0)
1346 snew(at2cg
, molt
->atoms
.nr
);
1347 for (cg
= 0; cg
< cgs
->nr
; cg
++)
1349 for (a
= cgs
->index
[cg
]; a
< cgs
->index
[cg
+1]; a
++)
1355 for (ftype
= F_CONSTR
; ftype
<= F_CONSTRNC
; ftype
++)
1357 il
= &molt
->ilist
[ftype
];
1358 for (i
= 0; i
< il
->nr
&& !bInterCG
; i
+= 1+NRAL(ftype
))
1360 if (at2cg
[il
->iatoms
[i
+1]] != at2cg
[il
->iatoms
[i
+2]])
1374 gmx_bool
inter_charge_group_settles(const gmx_mtop_t
*mtop
)
1376 const gmx_moltype_t
*molt
;
1380 int *at2cg
, cg
, a
, ftype
, i
;
1384 for (mb
= 0; mb
< mtop
->nmolblock
&& !bInterCG
; mb
++)
1386 molt
= &mtop
->moltype
[mtop
->molblock
[mb
].type
];
1388 if (molt
->ilist
[F_SETTLE
].nr
> 0)
1391 snew(at2cg
, molt
->atoms
.nr
);
1392 for (cg
= 0; cg
< cgs
->nr
; cg
++)
1394 for (a
= cgs
->index
[cg
]; a
< cgs
->index
[cg
+1]; a
++)
1400 for (ftype
= F_SETTLE
; ftype
<= F_SETTLE
; ftype
++)
1402 il
= &molt
->ilist
[ftype
];
1403 for (i
= 0; i
< il
->nr
&& !bInterCG
; i
+= 1+NRAL(F_SETTLE
))
1405 if (at2cg
[il
->iatoms
[i
+1]] != at2cg
[il
->iatoms
[i
+2]] ||
1406 at2cg
[il
->iatoms
[i
+1]] != at2cg
[il
->iatoms
[i
+3]])
1420 /* helper functions for andersen temperature control, because the
1421 * gmx_constr construct is only defined in constr.c. Return the list
1422 * of blocks (get_sblock) and the number of blocks (get_nblocks). */
1424 extern int *get_sblock(struct gmx_constr
*constr
)
1426 return constr
->sblock
;
1429 extern int get_nblocks(struct gmx_constr
*constr
)
1431 return constr
->nblocks
;