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49 #include <sys/types.h>
51 #include "gromacs/awh/read-params.h"
52 #include "gromacs/commandline/pargs.h"
53 #include "gromacs/compat/make_unique.h"
54 #include "gromacs/ewald/ewald-utils.h"
55 #include "gromacs/ewald/pme.h"
56 #include "gromacs/fft/calcgrid.h"
57 #include "gromacs/fileio/confio.h"
58 #include "gromacs/fileio/enxio.h"
59 #include "gromacs/fileio/tpxio.h"
60 #include "gromacs/fileio/trxio.h"
61 #include "gromacs/fileio/warninp.h"
62 #include "gromacs/gmxpreprocess/add_par.h"
63 #include "gromacs/gmxpreprocess/convparm.h"
64 #include "gromacs/gmxpreprocess/gen_maxwell_velocities.h"
65 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
66 #include "gromacs/gmxpreprocess/grompp-impl.h"
67 #include "gromacs/gmxpreprocess/notset.h"
68 #include "gromacs/gmxpreprocess/readir.h"
69 #include "gromacs/gmxpreprocess/tomorse.h"
70 #include "gromacs/gmxpreprocess/topio.h"
71 #include "gromacs/gmxpreprocess/toputil.h"
72 #include "gromacs/gmxpreprocess/vsite_parm.h"
73 #include "gromacs/imd/imd.h"
74 #include "gromacs/math/functions.h"
75 #include "gromacs/math/invertmatrix.h"
76 #include "gromacs/math/units.h"
77 #include "gromacs/math/vec.h"
78 #include "gromacs/mdlib/calc_verletbuf.h"
79 #include "gromacs/mdlib/compute_io.h"
80 #include "gromacs/mdlib/constr.h"
81 #include "gromacs/mdlib/perf_est.h"
82 #include "gromacs/mdlib/sim_util.h"
83 #include "gromacs/mdrunutility/mdmodules.h"
84 #include "gromacs/mdtypes/inputrec.h"
85 #include "gromacs/mdtypes/md_enums.h"
86 #include "gromacs/mdtypes/nblist.h"
87 #include "gromacs/mdtypes/state.h"
88 #include "gromacs/pbcutil/boxutilities.h"
89 #include "gromacs/pbcutil/pbc.h"
90 #include "gromacs/pulling/pull.h"
91 #include "gromacs/random/seed.h"
92 #include "gromacs/topology/ifunc.h"
93 #include "gromacs/topology/mtop_util.h"
94 #include "gromacs/topology/symtab.h"
95 #include "gromacs/topology/topology.h"
96 #include "gromacs/trajectory/trajectoryframe.h"
97 #include "gromacs/utility/arraysize.h"
98 #include "gromacs/utility/cstringutil.h"
99 #include "gromacs/utility/exceptions.h"
100 #include "gromacs/utility/fatalerror.h"
101 #include "gromacs/utility/futil.h"
102 #include "gromacs/utility/gmxassert.h"
103 #include "gromacs/utility/smalloc.h"
104 #include "gromacs/utility/snprintf.h"
106 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
111 /* For all the molecule types */
112 for (i = 0; i < nrmols; i++)
114 n += mols[i].plist[ifunc].nr;
115 mols[i].plist[ifunc].nr = 0;
120 static int check_atom_names(const char *fn1, const char *fn2,
121 gmx_mtop_t *mtop, const t_atoms *at)
123 int m, i, j, nmismatch;
125 #define MAXMISMATCH 20
127 if (mtop->natoms != at->nr)
129 gmx_incons("comparing atom names");
134 for (const gmx_molblock_t &molb : mtop->molblock)
136 tat = &mtop->moltype[molb.type].atoms;
137 for (m = 0; m < molb.nmol; m++)
139 for (j = 0; j < tat->nr; j++)
141 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
143 if (nmismatch < MAXMISMATCH)
146 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
147 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
149 else if (nmismatch == MAXMISMATCH)
151 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
163 static void check_eg_vs_cg(gmx_mtop_t *mtop)
165 int astart, m, cg, j, firstj;
166 unsigned char firsteg, eg;
169 /* Go through all the charge groups and make sure all their
170 * atoms are in the same energy group.
174 for (const gmx_molblock_t &molb : mtop->molblock)
176 molt = &mtop->moltype[molb.type];
177 for (m = 0; m < molb.nmol; m++)
179 for (cg = 0; cg < molt->cgs.nr; cg++)
181 /* Get the energy group of the first atom in this charge group */
182 firstj = astart + molt->cgs.index[cg];
183 firsteg = getGroupType(mtop->groups, egcENER, firstj);
184 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
186 eg = getGroupType(mtop->groups, egcENER, astart+j);
189 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
190 firstj+1, astart+j+1, cg+1, *molt->name);
194 astart += molt->atoms.nr;
199 static void check_cg_sizes(const char *topfn, const t_block *cgs, warninp *wi)
202 char warn_buf[STRLEN];
205 for (cg = 0; cg < cgs->nr; cg++)
207 maxsize = std::max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
210 if (maxsize > MAX_CHARGEGROUP_SIZE)
212 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
214 else if (maxsize > 10)
216 set_warning_line(wi, topfn, -1);
218 "The largest charge group contains %d atoms.\n"
219 "Since atoms only see each other when the centers of geometry of the charge groups they belong to are within the cut-off distance, too large charge groups can lead to serious cut-off artifacts.\n"
220 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
221 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
223 warning_note(wi, warn_buf);
227 static void check_bonds_timestep(const gmx_mtop_t *mtop, double dt, warninp *wi)
229 /* This check is not intended to ensure accurate integration,
230 * rather it is to signal mistakes in the mdp settings.
231 * A common mistake is to forget to turn on constraints
232 * for MD after energy minimization with flexible bonds.
233 * This check can also detect too large time steps for flexible water
234 * models, but such errors will often be masked by the constraints
235 * mdp options, which turns flexible water into water with bond constraints,
236 * but without an angle constraint. Unfortunately such incorrect use
237 * of water models can not easily be detected without checking
238 * for specific model names.
240 * The stability limit of leap-frog or velocity verlet is 4.44 steps
241 * per oscillational period.
242 * But accurate bonds distributions are lost far before that limit.
243 * To allow relatively common schemes (although not common with Gromacs)
244 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
245 * we set the note limit to 10.
247 int min_steps_warn = 5;
248 int min_steps_note = 10;
250 int i, a1, a2, w_a1, w_a2, j;
251 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
252 bool bFound, bWater, bWarn;
253 char warn_buf[STRLEN];
255 /* Get the interaction parameters */
256 gmx::ArrayRef<const t_iparams> ip = mtop->ffparams.iparams;
258 twopi2 = gmx::square(2*M_PI);
260 limit2 = gmx::square(min_steps_note*dt);
265 const gmx_moltype_t *w_moltype = nullptr;
266 for (const gmx_moltype_t &moltype : mtop->moltype)
268 const t_atom *atom = moltype.atoms.atom;
269 const InteractionLists &ilist = moltype.ilist;
270 const InteractionList &ilc = ilist[F_CONSTR];
271 const InteractionList &ils = ilist[F_SETTLE];
272 for (ftype = 0; ftype < F_NRE; ftype++)
274 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
279 const InteractionList &ilb = ilist[ftype];
280 for (i = 0; i < ilb.size(); i += 3)
282 fc = ip[ilb.iatoms[i]].harmonic.krA;
283 re = ip[ilb.iatoms[i]].harmonic.rA;
284 if (ftype == F_G96BONDS)
286 /* Convert squared sqaure fc to harmonic fc */
289 a1 = ilb.iatoms[i+1];
290 a2 = ilb.iatoms[i+2];
293 if (fc > 0 && m1 > 0 && m2 > 0)
295 period2 = twopi2*m1*m2/((m1 + m2)*fc);
299 period2 = GMX_FLOAT_MAX;
303 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
304 fc, m1, m2, std::sqrt(period2));
306 if (period2 < limit2)
309 for (j = 0; j < ilc.size(); j += 3)
311 if ((ilc.iatoms[j+1] == a1 && ilc.iatoms[j+2] == a2) ||
312 (ilc.iatoms[j+1] == a2 && ilc.iatoms[j+2] == a1))
317 for (j = 0; j < ils.size(); j += 4)
319 if ((a1 == ils.iatoms[j+1] || a1 == ils.iatoms[j+2] || a1 == ils.iatoms[j+3]) &&
320 (a2 == ils.iatoms[j+1] || a2 == ils.iatoms[j+2] || a2 == ils.iatoms[j+3]))
326 (w_moltype == nullptr || period2 < w_period2))
328 w_moltype = &moltype;
338 if (w_moltype != nullptr)
340 bWarn = (w_period2 < gmx::square(min_steps_warn*dt));
341 /* A check that would recognize most water models */
342 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
343 w_moltype->atoms.nr <= 5);
344 sprintf(warn_buf, "The bond in molecule-type %s between atoms %d %s and %d %s has an estimated oscillational period of %.1e ps, which is less than %d times the time step of %.1e ps.\n"
347 w_a1+1, *w_moltype->atoms.atomname[w_a1],
348 w_a2+1, *w_moltype->atoms.atomname[w_a2],
349 std::sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
351 "Maybe you asked for fexible water." :
352 "Maybe you forgot to change the constraints mdp option.");
355 warning(wi, warn_buf);
359 warning_note(wi, warn_buf);
364 static void check_vel(gmx_mtop_t *mtop, rvec v[])
366 gmx_mtop_atomloop_all_t aloop;
370 aloop = gmx_mtop_atomloop_all_init(mtop);
371 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
373 if (atom->ptype == eptShell ||
374 atom->ptype == eptBond ||
375 atom->ptype == eptVSite)
382 static void check_shells_inputrec(gmx_mtop_t *mtop,
386 gmx_mtop_atomloop_all_t aloop;
389 char warn_buf[STRLEN];
391 aloop = gmx_mtop_atomloop_all_init(mtop);
392 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
394 if (atom->ptype == eptShell ||
395 atom->ptype == eptBond)
400 if ((nshells > 0) && (ir->nstcalcenergy != 1))
402 set_warning_line(wi, "unknown", -1);
403 snprintf(warn_buf, STRLEN,
404 "There are %d shells, changing nstcalcenergy from %d to 1",
405 nshells, ir->nstcalcenergy);
406 ir->nstcalcenergy = 1;
407 warning(wi, warn_buf);
411 /* TODO Decide whether this function can be consolidated with
412 * gmx_mtop_ftype_count */
413 static int nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
416 for (const gmx_molblock_t &molb : mtop->molblock)
418 nint += molb.nmol*mi[molb.type].plist[ftype].nr;
424 /* This routine reorders the molecule type array
425 * in the order of use in the molblocks,
426 * unused molecule types are deleted.
428 static void renumber_moltypes(gmx_mtop_t *sys,
429 int *nmolinfo, t_molinfo **molinfo)
434 snew(order, *nmolinfo);
436 for (gmx_molblock_t &molblock : sys->molblock)
439 for (i = 0; i < norder; i++)
441 if (order[i] == molblock.type)
448 /* This type did not occur yet, add it */
449 order[norder] = molblock.type;
450 /* Renumber the moltype in the topology */
456 /* We still need to reorder the molinfo structs */
458 for (int mi = 0; mi < *nmolinfo; mi++)
461 for (i = 0; i < norder; i++)
470 done_mi(&(*molinfo)[mi]);
474 minew[i] = (*molinfo)[mi];
484 static void molinfo2mtop(int nmi, t_molinfo *mi, gmx_mtop_t *mtop)
486 mtop->moltype.resize(nmi);
487 for (int m = 0; m < nmi; m++)
489 gmx_moltype_t &molt = mtop->moltype[m];
490 molt.name = mi[m].name;
491 molt.atoms = mi[m].atoms;
492 /* ilists are copied later */
493 molt.cgs = mi[m].cgs;
494 molt.excls = mi[m].excls;
499 new_status(const char *topfile, const char *topppfile, const char *confin,
500 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
501 bool bGenVel, bool bVerbose, t_state *state,
502 gpp_atomtype *atype, gmx_mtop_t *sys,
503 int *nmi, t_molinfo **mi, t_molinfo **intermolecular_interactions,
505 int *comb, double *reppow, real *fudgeQQ,
509 t_molinfo *molinfo = nullptr;
510 std::vector<gmx_molblock_t> molblock;
511 int i, nrmols, nmismatch;
512 bool ffParametrizedWithHBondConstraints;
514 char warn_buf[STRLEN];
516 /* TOPOLOGY processing */
517 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
518 plist, comb, reppow, fudgeQQ,
519 atype, &nrmols, &molinfo, intermolecular_interactions,
522 &ffParametrizedWithHBondConstraints,
525 sys->molblock.clear();
528 for (const gmx_molblock_t &molb : molblock)
530 if (!sys->molblock.empty() &&
531 molb.type == sys->molblock.back().type)
533 /* Merge consecutive blocks with the same molecule type */
534 sys->molblock.back().nmol += molb.nmol;
536 else if (molb.nmol > 0)
538 /* Add a new molblock to the topology */
539 sys->molblock.push_back(molb);
541 sys->natoms += molb.nmol*molinfo[sys->molblock.back().type].atoms.nr;
543 if (sys->molblock.empty())
545 gmx_fatal(FARGS, "No molecules were defined in the system");
548 renumber_moltypes(sys, &nrmols, &molinfo);
552 convert_harmonics(nrmols, molinfo, atype);
555 if (ir->eDisre == edrNone)
557 i = rm_interactions(F_DISRES, nrmols, molinfo);
560 set_warning_line(wi, "unknown", -1);
561 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
562 warning_note(wi, warn_buf);
567 i = rm_interactions(F_ORIRES, nrmols, molinfo);
570 set_warning_line(wi, "unknown", -1);
571 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
572 warning_note(wi, warn_buf);
576 /* Copy structures from msys to sys */
577 molinfo2mtop(nrmols, molinfo, sys);
579 gmx_mtop_finalize(sys);
581 /* Discourage using the, previously common, setup of applying constraints
582 * to all bonds with force fields that have been parametrized with H-bond
583 * constraints only. Do not print note with large timesteps or vsites.
585 if (opts->nshake == eshALLBONDS &&
586 ffParametrizedWithHBondConstraints &&
587 ir->delta_t < 0.0026 &&
588 gmx_mtop_ftype_count(sys, F_VSITE3FD) == 0)
590 set_warning_line(wi, "unknown", -1);
591 warning_note(wi, "You are using constraints on all bonds, whereas the forcefield "
592 "has been parametrized only with constraints involving hydrogen atoms. "
593 "We suggest using constraints = h-bonds instead, this will also improve performance.");
596 /* COORDINATE file processing */
599 fprintf(stderr, "processing coordinates...\n");
606 read_tps_conf(confin, conftop, nullptr, &x, &v, state->box, FALSE);
607 state->natoms = conftop->atoms.nr;
608 if (state->natoms != sys->natoms)
610 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
611 " does not match topology (%s, %d)",
612 confin, state->natoms, topfile, sys->natoms);
614 /* It would be nice to get rid of the copies below, but we don't know
615 * a priori if the number of atoms in confin matches what we expect.
617 state->flags |= (1 << estX);
620 state->flags |= (1 << estV);
622 state_change_natoms(state, state->natoms);
623 std::copy(x, x+state->natoms, state->x.data());
627 std::copy(v, v+state->natoms, state->v.data());
630 /* This call fixes the box shape for runs with pressure scaling */
631 set_box_rel(ir, state);
633 nmismatch = check_atom_names(topfile, confin, sys, &conftop->atoms);
639 sprintf(buf, "%d non-matching atom name%s\n"
640 "atom names from %s will be used\n"
641 "atom names from %s will be ignored\n",
642 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
646 /* If using the group scheme, make sure charge groups are made whole to avoid errors
647 * in calculating charge group size later on
649 if (ir->cutoff_scheme == ecutsGROUP && ir->ePBC != epbcNONE)
651 // Need temporary rvec for coordinates
652 do_pbc_first_mtop(nullptr, ir->ePBC, state->box, sys, state->x.rvec_array());
655 /* Do more checks, mostly related to constraints */
658 fprintf(stderr, "double-checking input for internal consistency...\n");
661 bool bHasNormalConstraints = 0 < (nint_ftype(sys, molinfo, F_CONSTR) +
662 nint_ftype(sys, molinfo, F_CONSTRNC));
663 bool bHasAnyConstraints = bHasNormalConstraints || 0 < nint_ftype(sys, molinfo, F_SETTLE);
664 double_check(ir, state->box,
665 bHasNormalConstraints,
673 gmx_mtop_atomloop_all_t aloop;
676 snew(mass, state->natoms);
677 aloop = gmx_mtop_atomloop_all_init(sys);
678 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
683 if (opts->seed == -1)
685 opts->seed = static_cast<int>(gmx::makeRandomSeed());
686 fprintf(stderr, "Setting gen_seed to %d\n", opts->seed);
688 state->flags |= (1 << estV);
689 maxwell_speed(opts->tempi, opts->seed, sys, state->v.rvec_array());
691 stop_cm(stdout, state->natoms, mass, state->x.rvec_array(), state->v.rvec_array());
699 static void copy_state(const char *slog, t_trxframe *fr,
700 bool bReadVel, t_state *state,
703 if (fr->not_ok & FRAME_NOT_OK)
705 gmx_fatal(FARGS, "Can not start from an incomplete frame");
709 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
713 std::copy(fr->x, fr->x+state->natoms, state->x.data());
718 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
720 std::copy(fr->v, fr->v+state->natoms, state->v.data());
724 copy_mat(fr->box, state->box);
727 *use_time = fr->time;
730 static void cont_status(const char *slog, const char *ener,
731 bool bNeedVel, bool bGenVel, real fr_time,
732 t_inputrec *ir, t_state *state,
734 const gmx_output_env_t *oenv)
735 /* If fr_time == -1 read the last frame available which is complete */
742 bReadVel = (bNeedVel && !bGenVel);
745 "Reading Coordinates%s and Box size from old trajectory\n",
746 bReadVel ? ", Velocities" : "");
749 fprintf(stderr, "Will read whole trajectory\n");
753 fprintf(stderr, "Will read till time %g\n", fr_time);
759 fprintf(stderr, "Velocities generated: "
760 "ignoring velocities in input trajectory\n");
762 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
766 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
772 "WARNING: Did not find a frame with velocities in file %s,\n"
773 " all velocities will be set to zero!\n\n", slog);
774 for (auto &vi : makeArrayRef(state->v))
779 /* Search for a frame without velocities */
781 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
785 state->natoms = fr.natoms;
787 if (sys->natoms != state->natoms)
789 gmx_fatal(FARGS, "Number of atoms in Topology "
790 "is not the same as in Trajectory");
792 copy_state(slog, &fr, bReadVel, state, &use_time);
794 /* Find the appropriate frame */
795 while ((fr_time == -1 || fr.time < fr_time) &&
796 read_next_frame(oenv, fp, &fr))
798 copy_state(slog, &fr, bReadVel, state, &use_time);
803 /* Set the relative box lengths for preserving the box shape.
804 * Note that this call can lead to differences in the last bit
805 * with respect to using gmx convert-tpr to create a [REF].tpx[ref] file.
807 set_box_rel(ir, state);
809 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
810 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
812 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
814 get_enx_state(ener, use_time, &sys->groups, ir, state);
815 preserve_box_shape(ir, state->box_rel, state->boxv);
819 static void read_posres(gmx_mtop_t *mtop, t_molinfo *molinfo, gmx_bool bTopB,
821 int rc_scaling, int ePBC,
831 int natoms, npbcdim = 0;
832 char warn_buf[STRLEN];
833 int a, i, ai, j, k, nat_molb;
838 read_tps_conf(fn, top, nullptr, &x, &v, box, FALSE);
839 natoms = top->atoms.nr;
842 if (natoms != mtop->natoms)
844 sprintf(warn_buf, "The number of atoms in %s (%d) does not match the number of atoms in the topology (%d). Will assume that the first %d atoms in the topology and %s match.", fn, natoms, mtop->natoms, std::min(mtop->natoms, natoms), fn);
845 warning(wi, warn_buf);
848 npbcdim = ePBC2npbcdim(ePBC);
850 if (rc_scaling != erscNO)
852 copy_mat(box, invbox);
853 for (j = npbcdim; j < DIM; j++)
855 clear_rvec(invbox[j]);
858 gmx::invertBoxMatrix(invbox, invbox);
861 /* Copy the reference coordinates to mtop */
865 snew(hadAtom, natoms);
866 for (gmx_molblock_t &molb : mtop->molblock)
868 nat_molb = molb.nmol*mtop->moltype[molb.type].atoms.nr;
869 pr = &(molinfo[molb.type].plist[F_POSRES]);
870 prfb = &(molinfo[molb.type].plist[F_FBPOSRES]);
871 if (pr->nr > 0 || prfb->nr > 0)
873 atom = mtop->moltype[molb.type].atoms.atom;
874 for (i = 0; (i < pr->nr); i++)
876 ai = pr->param[i].ai();
879 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
880 ai+1, *molinfo[molb.type].name, fn, natoms);
883 if (rc_scaling == erscCOM)
885 /* Determine the center of mass of the posres reference coordinates */
886 for (j = 0; j < npbcdim; j++)
888 sum[j] += atom[ai].m*x[a+ai][j];
890 totmass += atom[ai].m;
893 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
894 for (i = 0; (i < prfb->nr); i++)
896 ai = prfb->param[i].ai();
899 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
900 ai+1, *molinfo[molb.type].name, fn, natoms);
902 if (rc_scaling == erscCOM && !hadAtom[ai])
904 /* Determine the center of mass of the posres reference coordinates */
905 for (j = 0; j < npbcdim; j++)
907 sum[j] += atom[ai].m*x[a+ai][j];
909 totmass += atom[ai].m;
914 molb.posres_xA.resize(nat_molb);
915 for (i = 0; i < nat_molb; i++)
917 copy_rvec(x[a+i], molb.posres_xA[i]);
922 molb.posres_xB.resize(nat_molb);
923 for (i = 0; i < nat_molb; i++)
925 copy_rvec(x[a+i], molb.posres_xB[i]);
931 if (rc_scaling == erscCOM)
935 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
937 for (j = 0; j < npbcdim; j++)
939 com[j] = sum[j]/totmass;
941 fprintf(stderr, "The center of mass of the position restraint coord's is %6.3f %6.3f %6.3f\n", com[XX], com[YY], com[ZZ]);
944 if (rc_scaling != erscNO)
946 GMX_ASSERT(npbcdim <= DIM, "Only DIM dimensions can have PBC");
948 for (gmx_molblock_t &molb : mtop->molblock)
950 nat_molb = molb.nmol*mtop->moltype[molb.type].atoms.nr;
951 if (!molb.posres_xA.empty() || !molb.posres_xB.empty())
953 std::vector<gmx::RVec> &xp = (!bTopB ? molb.posres_xA : molb.posres_xB);
954 for (i = 0; i < nat_molb; i++)
956 for (j = 0; j < npbcdim; j++)
958 if (rc_scaling == erscALL)
960 /* Convert from Cartesian to crystal coordinates */
961 xp[i][j] *= invbox[j][j];
962 for (k = j+1; k < npbcdim; k++)
964 xp[i][j] += invbox[k][j]*xp[i][k];
967 else if (rc_scaling == erscCOM)
969 /* Subtract the center of mass */
977 if (rc_scaling == erscCOM)
979 /* Convert the COM from Cartesian to crystal coordinates */
980 for (j = 0; j < npbcdim; j++)
982 com[j] *= invbox[j][j];
983 for (k = j+1; k < npbcdim; k++)
985 com[j] += invbox[k][j]*com[k];
996 static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
997 const char *fnA, const char *fnB,
998 int rc_scaling, int ePBC,
1002 read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
1003 /* It is safer to simply read the b-state posres rather than trying
1004 * to be smart and copy the positions.
1006 read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
1009 static void set_wall_atomtype(gpp_atomtype *at, t_gromppopts *opts,
1010 t_inputrec *ir, warninp *wi)
1013 char warn_buf[STRLEN];
1017 fprintf(stderr, "Searching the wall atom type(s)\n");
1019 for (i = 0; i < ir->nwall; i++)
1021 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i], at);
1022 if (ir->wall_atomtype[i] == NOTSET)
1024 sprintf(warn_buf, "Specified wall atom type %s is not defined", opts->wall_atomtype[i]);
1025 warning_error(wi, warn_buf);
1030 static int nrdf_internal(t_atoms *atoms)
1035 for (i = 0; i < atoms->nr; i++)
1037 /* Vsite ptype might not be set here yet, so also check the mass */
1038 if ((atoms->atom[i].ptype == eptAtom ||
1039 atoms->atom[i].ptype == eptNucleus)
1040 && atoms->atom[i].m > 0)
1047 case 0: nrdf = 0; break;
1048 case 1: nrdf = 0; break;
1049 case 2: nrdf = 1; break;
1050 default: nrdf = nmass*3 - 6; break;
1057 spline1d( double dx,
1069 for (i = 1; i < n-1; i++)
1071 p = 0.5*y2[i-1]+2.0;
1073 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
1074 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
1079 for (i = n-2; i >= 0; i--)
1081 y2[i] = y2[i]*y2[i+1]+u[i];
1087 interpolate1d( double xmin,
1098 ix = static_cast<int>((x-xmin)/dx);
1100 a = (xmin+(ix+1)*dx-x)/dx;
1101 b = (x-xmin-ix*dx)/dx;
1103 *y = a*ya[ix]+b*ya[ix+1]+((a*a*a-a)*y2a[ix]+(b*b*b-b)*y2a[ix+1])*(dx*dx)/6.0;
1104 *y1 = (ya[ix+1]-ya[ix])/dx-(3.0*a*a-1.0)/6.0*dx*y2a[ix]+(3.0*b*b-1.0)/6.0*dx*y2a[ix+1];
1109 setup_cmap (int grid_spacing,
1112 gmx_cmap_t * cmap_grid)
1114 int i, j, k, ii, jj, kk, idx;
1116 double dx, xmin, v, v1, v2, v12;
1119 std::vector<double> tmp_u(2*grid_spacing, 0.0);
1120 std::vector<double> tmp_u2(2*grid_spacing, 0.0);
1121 std::vector<double> tmp_yy(2*grid_spacing, 0.0);
1122 std::vector<double> tmp_y1(2*grid_spacing, 0.0);
1123 std::vector<double> tmp_t2(2*grid_spacing*2*grid_spacing, 0.0);
1124 std::vector<double> tmp_grid(2*grid_spacing*2*grid_spacing, 0.0);
1126 dx = 360.0/grid_spacing;
1127 xmin = -180.0-dx*grid_spacing/2;
1129 for (kk = 0; kk < nc; kk++)
1131 /* Compute an offset depending on which cmap we are using
1132 * Offset will be the map number multiplied with the
1133 * grid_spacing * grid_spacing * 2
1135 offset = kk * grid_spacing * grid_spacing * 2;
1137 for (i = 0; i < 2*grid_spacing; i++)
1139 ii = (i+grid_spacing-grid_spacing/2)%grid_spacing;
1141 for (j = 0; j < 2*grid_spacing; j++)
1143 jj = (j+grid_spacing-grid_spacing/2)%grid_spacing;
1144 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
1148 for (i = 0; i < 2*grid_spacing; i++)
1150 spline1d(dx, &(tmp_grid[2*grid_spacing*i]), 2*grid_spacing, tmp_u.data(), &(tmp_t2[2*grid_spacing*i]));
1153 for (i = grid_spacing/2; i < grid_spacing+grid_spacing/2; i++)
1155 ii = i-grid_spacing/2;
1158 for (j = grid_spacing/2; j < grid_spacing+grid_spacing/2; j++)
1160 jj = j-grid_spacing/2;
1163 for (k = 0; k < 2*grid_spacing; k++)
1165 interpolate1d(xmin, dx, &(tmp_grid[2*grid_spacing*k]),
1166 &(tmp_t2[2*grid_spacing*k]), psi, &tmp_yy[k], &tmp_y1[k]);
1169 spline1d(dx, tmp_yy.data(), 2*grid_spacing, tmp_u.data(), tmp_u2.data());
1170 interpolate1d(xmin, dx, tmp_yy.data(), tmp_u2.data(), phi, &v, &v1);
1171 spline1d(dx, tmp_y1.data(), 2*grid_spacing, tmp_u.data(), tmp_u2.data());
1172 interpolate1d(xmin, dx, tmp_y1.data(), tmp_u2.data(), phi, &v2, &v12);
1174 idx = ii*grid_spacing+jj;
1175 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1176 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1177 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1178 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1184 static void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1188 cmap_grid->grid_spacing = grid_spacing;
1189 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1191 cmap_grid->cmapdata.resize(ngrid);
1193 for (i = 0; i < ngrid; i++)
1195 cmap_grid->cmapdata[i].cmap.resize(4*nelem);
1200 static int count_constraints(const gmx_mtop_t *mtop, t_molinfo *mi, warninp *wi)
1202 int count, count_mol, i;
1207 for (const gmx_molblock_t &molb : mtop->molblock)
1210 plist = mi[molb.type].plist;
1212 for (i = 0; i < F_NRE; i++)
1216 count_mol += 3*plist[i].nr;
1218 else if (interaction_function[i].flags & IF_CONSTRAINT)
1220 count_mol += plist[i].nr;
1224 if (count_mol > nrdf_internal(&mi[molb.type].atoms))
1227 "Molecule type '%s' has %d constraints.\n"
1228 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1229 *mi[molb.type].name, count_mol,
1230 nrdf_internal(&mi[molb.type].atoms));
1233 count += molb.nmol*count_mol;
1239 static real calc_temp(const gmx_mtop_t *mtop,
1240 const t_inputrec *ir,
1243 gmx_mtop_atomloop_all_t aloop;
1248 aloop = gmx_mtop_atomloop_all_init(mtop);
1249 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
1251 sum_mv2 += atom->m*norm2(v[a]);
1255 for (int g = 0; g < ir->opts.ngtc; g++)
1257 nrdf += ir->opts.nrdf[g];
1260 return sum_mv2/(nrdf*BOLTZ);
1263 static real get_max_reference_temp(const t_inputrec *ir,
1272 for (i = 0; i < ir->opts.ngtc; i++)
1274 if (ir->opts.tau_t[i] < 0)
1280 ref_t = std::max(ref_t, ir->opts.ref_t[i]);
1288 sprintf(buf, "Some temperature coupling groups do not use temperature coupling. We will assume their temperature is not more than %.3f K. If their temperature is higher, the energy error and the Verlet buffer might be underestimated.",
1296 /* Checks if there are unbound atoms in moleculetype molt.
1297 * Prints a note for each unbound atoms and a warning if any is present.
1299 static void checkForUnboundAtoms(const gmx_moltype_t *molt,
1303 const t_atoms *atoms = &molt->atoms;
1307 /* Only one atom, there can't be unbound atoms */
1311 std::vector<int> count(atoms->nr, 0);
1313 for (int ftype = 0; ftype < F_NRE; ftype++)
1315 if (((interaction_function[ftype].flags & IF_BOND) && ftype != F_CONNBONDS) ||
1316 (interaction_function[ftype].flags & IF_CONSTRAINT) ||
1319 const InteractionList &il = molt->ilist[ftype];
1320 const int nral = NRAL(ftype);
1322 for (int i = 0; i < il.size(); i += 1 + nral)
1324 for (int j = 0; j < nral; j++)
1326 count[il.iatoms[i + 1 + j]]++;
1332 int numDanglingAtoms = 0;
1333 for (int a = 0; a < atoms->nr; a++)
1335 if (atoms->atom[a].ptype != eptVSite &&
1340 fprintf(stderr, "\nAtom %d '%s' in moleculetype '%s' is not bound by a potential or constraint to any other atom in the same moleculetype.\n",
1341 a + 1, *atoms->atomname[a], *molt->name);
1347 if (numDanglingAtoms > 0)
1350 sprintf(buf, "In moleculetype '%s' %d atoms are not bound by a potential or constraint to any other atom in the same moleculetype. Although technically this might not cause issues in a simulation, this often means that the user forgot to add a bond/potential/constraint or put multiple molecules in the same moleculetype definition by mistake. Run with -v to get information for each atom.",
1351 *molt->name, numDanglingAtoms);
1352 warning_note(wi, buf);
1356 /* Checks all moleculetypes for unbound atoms */
1357 static void checkForUnboundAtoms(const gmx_mtop_t *mtop,
1361 for (const gmx_moltype_t &molt : mtop->moltype)
1363 checkForUnboundAtoms(&molt, bVerbose, wi);
1367 /*! \brief Checks if there are decoupled modes in moleculetype \p molt.
1369 * The specific decoupled modes this routine check for are angle modes
1370 * where the two bonds are constrained and the atoms a both ends are only
1371 * involved in a single constraint; the mass of the two atoms needs to
1372 * differ by more than \p massFactorThreshold.
1374 static bool haveDecoupledModeInMol(const gmx_moltype_t &molt,
1375 gmx::ArrayRef<const t_iparams> iparams,
1376 real massFactorThreshold)
1378 if (molt.ilist[F_CONSTR].size() == 0 &&
1379 molt.ilist[F_CONSTRNC].size() == 0)
1384 const t_atom * atom = molt.atoms.atom;
1386 t_blocka atomToConstraints =
1387 gmx::make_at2con(molt, iparams,
1388 gmx::FlexibleConstraintTreatment::Exclude);
1390 bool haveDecoupledMode = false;
1391 for (int ftype = 0; ftype < F_NRE; ftype++)
1393 if (interaction_function[ftype].flags & IF_ATYPE)
1395 const int nral = NRAL(ftype);
1396 const InteractionList &il = molt.ilist[ftype];
1397 for (int i = 0; i < il.size(); i += 1 + nral)
1399 /* Here we check for the mass difference between the atoms
1400 * at both ends of the angle, that the atoms at the ends have
1401 * 1 contraint and the atom in the middle at least 3; we check
1402 * that the 3 atoms are linked by constraints below.
1403 * We check for at least three constraints for the middle atom,
1404 * since with only the two bonds in the angle, we have 3-atom
1405 * molecule, which has much more thermal exhange in this single
1406 * angle mode than molecules with more atoms.
1407 * Note that this check also catches molecules where more atoms
1408 * are connected to one or more atoms in the angle, but by
1409 * bond potentials instead of angles. But such cases will not
1410 * occur in "normal" molecules and it doesn't hurt running
1411 * those with higher accuracy settings as well.
1413 int a0 = il.iatoms[1 + i];
1414 int a1 = il.iatoms[1 + i + 1];
1415 int a2 = il.iatoms[1 + i + 2];
1416 if ((atom[a0].m > atom[a2].m*massFactorThreshold ||
1417 atom[a2].m > atom[a0].m*massFactorThreshold) &&
1418 atomToConstraints.index[a0 + 1] - atomToConstraints.index[a0] == 1 &&
1419 atomToConstraints.index[a2 + 1] - atomToConstraints.index[a2] == 1 &&
1420 atomToConstraints.index[a1 + 1] - atomToConstraints.index[a1] >= 3)
1422 int constraint0 = atomToConstraints.a[atomToConstraints.index[a0]];
1423 int constraint2 = atomToConstraints.a[atomToConstraints.index[a2]];
1425 bool foundAtom0 = false;
1426 bool foundAtom2 = false;
1427 for (int conIndex = atomToConstraints.index[a1]; conIndex < atomToConstraints.index[a1 + 1]; conIndex++)
1429 if (atomToConstraints.a[conIndex] == constraint0)
1433 if (atomToConstraints.a[conIndex] == constraint2)
1438 if (foundAtom0 && foundAtom2)
1440 haveDecoupledMode = true;
1447 done_blocka(&atomToConstraints);
1449 return haveDecoupledMode;
1452 /*! \brief Checks if the Verlet buffer and constraint accuracy is sufficient for decoupled dynamic modes.
1454 * When decoupled modes are present and the accuray in insufficient,
1455 * this routine issues a warning if the accuracy is insufficient.
1457 static void checkDecoupledModeAccuracy(const gmx_mtop_t *mtop,
1458 const t_inputrec *ir,
1461 /* We only have issues with decoupled modes with normal MD.
1462 * With stochastic dynamics equipartitioning is enforced strongly.
1469 /* When atoms of very different mass are involved in an angle potential
1470 * and both bonds in the angle are constrained, the dynamic modes in such
1471 * angles have very different periods and significant energy exchange
1472 * takes several nanoseconds. Thus even a small amount of error in
1473 * different algorithms can lead to violation of equipartitioning.
1474 * The parameters below are mainly based on an all-atom chloroform model
1475 * with all bonds constrained. Equipartitioning is off by more than 1%
1476 * (need to run 5-10 ns) when the difference in mass between H and Cl
1477 * is more than a factor 13 and the accuracy is less than the thresholds
1478 * given below. This has been verified on some other molecules.
1480 * Note that the buffer and shake parameters have unit length and
1481 * energy/time, respectively, so they will "only" work correctly
1482 * for atomistic force fields using MD units.
1484 const real massFactorThreshold = 13.0;
1485 const real bufferToleranceThreshold = 1e-4;
1486 const int lincsIterationThreshold = 2;
1487 const int lincsOrderThreshold = 4;
1488 const real shakeToleranceThreshold = 0.005*ir->delta_t;
1490 bool lincsWithSufficientTolerance = (ir->eConstrAlg == econtLINCS && ir->nLincsIter >= lincsIterationThreshold && ir->nProjOrder >= lincsOrderThreshold);
1491 bool shakeWithSufficientTolerance = (ir->eConstrAlg == econtSHAKE && ir->shake_tol <= 1.1*shakeToleranceThreshold);
1492 if (ir->cutoff_scheme == ecutsVERLET &&
1493 ir->verletbuf_tol <= 1.1*bufferToleranceThreshold &&
1494 (lincsWithSufficientTolerance || shakeWithSufficientTolerance))
1499 bool haveDecoupledMode = false;
1500 for (const gmx_moltype_t &molt : mtop->moltype)
1502 if (haveDecoupledModeInMol(molt, mtop->ffparams.iparams,
1503 massFactorThreshold))
1505 haveDecoupledMode = true;
1509 if (haveDecoupledMode)
1511 std::string message = gmx::formatString(
1512 "There are atoms at both ends of an angle, connected by constraints "
1513 "and with masses that differ by more than a factor of %g. This means "
1514 "that there are likely dynamic modes that are only very weakly coupled.",
1515 massFactorThreshold);
1516 if (ir->cutoff_scheme == ecutsVERLET)
1518 message += gmx::formatString(
1519 " To ensure good equipartitioning, you need to either not use "
1520 "constraints on all bonds (but, if possible, only on bonds involving "
1521 "hydrogens) or use integrator = %s or decrease one or more tolerances: "
1522 "verlet-buffer-tolerance <= %g, LINCS iterations >= %d, LINCS order "
1523 ">= %d or SHAKE tolerance <= %g",
1525 bufferToleranceThreshold,
1526 lincsIterationThreshold, lincsOrderThreshold,
1527 shakeToleranceThreshold);
1531 message += gmx::formatString(
1532 " To ensure good equipartitioning, we suggest to switch to the %s "
1533 "cutoff-scheme, since that allows for better control over the Verlet "
1534 "buffer size and thus over the energy drift.",
1535 ecutscheme_names[ecutsVERLET]);
1537 warning(wi, message);
1541 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1549 char warn_buf[STRLEN];
1551 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1553 /* Calculate the buffer size for simple atom vs atoms list */
1554 VerletbufListSetup listSetup1x1;
1555 listSetup1x1.cluster_size_i = 1;
1556 listSetup1x1.cluster_size_j = 1;
1557 calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
1558 buffer_temp, &listSetup1x1,
1559 &n_nonlin_vsite, &rlist_1x1);
1561 /* Set the pair-list buffer size in ir */
1562 VerletbufListSetup listSetup4x4 =
1563 verletbufGetSafeListSetup(ListSetupType::CpuNoSimd);
1564 calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
1565 buffer_temp, &listSetup4x4,
1566 &n_nonlin_vsite, &ir->rlist);
1568 if (n_nonlin_vsite > 0)
1570 sprintf(warn_buf, "There are %d non-linear virtual site constructions. Their contribution to the energy error is approximated. In most cases this does not affect the error significantly.", n_nonlin_vsite);
1571 warning_note(wi, warn_buf);
1574 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1575 1, 1, rlist_1x1, rlist_1x1-std::max(ir->rvdw, ir->rcoulomb));
1577 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1578 listSetup4x4.cluster_size_i, listSetup4x4.cluster_size_j,
1579 ir->rlist, ir->rlist-std::max(ir->rvdw, ir->rcoulomb));
1581 printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
1583 if (gmx::square(ir->rlist) >= max_cutoff2(ir->ePBC, box))
1585 gmx_fatal(FARGS, "The pair-list cut-off (%g nm) is longer than half the shortest box vector or longer than the smallest box diagonal element (%g nm). Increase the box size or decrease nstlist or increase verlet-buffer-tolerance.", ir->rlist, std::sqrt(max_cutoff2(ir->ePBC, box)));
1589 int gmx_grompp(int argc, char *argv[])
1591 const char *desc[] = {
1592 "[THISMODULE] (the gromacs preprocessor)",
1593 "reads a molecular topology file, checks the validity of the",
1594 "file, expands the topology from a molecular description to an atomic",
1595 "description. The topology file contains information about",
1596 "molecule types and the number of molecules, the preprocessor",
1597 "copies each molecule as needed. ",
1598 "There is no limitation on the number of molecule types. ",
1599 "Bonds and bond-angles can be converted into constraints, separately",
1600 "for hydrogens and heavy atoms.",
1601 "Then a coordinate file is read and velocities can be generated",
1602 "from a Maxwellian distribution if requested.",
1603 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1604 "(eg. number of MD steps, time step, cut-off), and others such as",
1605 "NEMD parameters, which are corrected so that the net acceleration",
1607 "Eventually a binary file is produced that can serve as the sole input",
1608 "file for the MD program.[PAR]",
1610 "[THISMODULE] uses the atom names from the topology file. The atom names",
1611 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1612 "warnings when they do not match the atom names in the topology.",
1613 "Note that the atom names are irrelevant for the simulation as",
1614 "only the atom types are used for generating interaction parameters.[PAR]",
1616 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1617 "etc. The preprocessor supports the following keywords::",
1620 " #ifndef VARIABLE",
1623 " #define VARIABLE",
1625 " #include \"filename\"",
1626 " #include <filename>",
1628 "The functioning of these statements in your topology may be modulated by",
1629 "using the following two flags in your [REF].mdp[ref] file::",
1631 " define = -DVARIABLE1 -DVARIABLE2",
1632 " include = -I/home/john/doe",
1634 "For further information a C-programming textbook may help you out.",
1635 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1636 "topology file written out so that you can verify its contents.[PAR]",
1638 "When using position restraints, a file with restraint coordinates",
1639 "must be supplied with [TT]-r[tt] (can be the same file as supplied",
1640 "for [TT]-c[tt]). For free energy calculations, separate reference",
1641 "coordinates for the B topology can be supplied with [TT]-rb[tt],",
1642 "otherwise they will be equal to those of the A topology.[PAR]",
1644 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1645 "The last frame with coordinates and velocities will be read,",
1646 "unless the [TT]-time[tt] option is used. Only if this information",
1647 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1648 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1649 "in your [REF].mdp[ref] file. An energy file can be supplied with",
1650 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1653 "[THISMODULE] can be used to restart simulations (preserving",
1654 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1655 "However, for simply changing the number of run steps to extend",
1656 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1657 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1658 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1659 "like output frequency, then supplying the checkpoint file to",
1660 "[THISMODULE] with [TT]-t[tt] along with a new [REF].mdp[ref] file",
1661 "with [TT]-f[tt] is the recommended procedure. Actually preserving",
1662 "the ensemble (if possible) still requires passing the checkpoint",
1663 "file to [gmx-mdrun] [TT]-cpi[tt].[PAR]",
1665 "By default, all bonded interactions which have constant energy due to",
1666 "virtual site constructions will be removed. If this constant energy is",
1667 "not zero, this will result in a shift in the total energy. All bonded",
1668 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1669 "all constraints for distances which will be constant anyway because",
1670 "of virtual site constructions will be removed. If any constraints remain",
1671 "which involve virtual sites, a fatal error will result.[PAR]",
1673 "To verify your run input file, please take note of all warnings",
1674 "on the screen, and correct where necessary. Do also look at the contents",
1675 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1676 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1677 "with the [TT]-debug[tt] option which will give you more information",
1678 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1679 "can see the contents of the run input file with the [gmx-dump]",
1680 "program. [gmx-check] can be used to compare the contents of two",
1681 "run input files.[PAR]",
1683 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1684 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1685 "harmless, but usually they are not. The user is advised to carefully",
1686 "interpret the output messages before attempting to bypass them with",
1691 t_molinfo *mi, *intermolecular_interactions;
1692 gpp_atomtype *atype;
1697 const char *mdparin;
1699 bool bNeedVel, bGenVel;
1700 gmx_bool have_atomnumber;
1701 gmx_output_env_t *oenv;
1702 gmx_bool bVerbose = FALSE;
1704 char warn_buf[STRLEN];
1707 { efMDP, nullptr, nullptr, ffREAD },
1708 { efMDP, "-po", "mdout", ffWRITE },
1709 { efSTX, "-c", nullptr, ffREAD },
1710 { efSTX, "-r", "restraint", ffOPTRD },
1711 { efSTX, "-rb", "restraint", ffOPTRD },
1712 { efNDX, nullptr, nullptr, ffOPTRD },
1713 { efTOP, nullptr, nullptr, ffREAD },
1714 { efTOP, "-pp", "processed", ffOPTWR },
1715 { efTPR, "-o", nullptr, ffWRITE },
1716 { efTRN, "-t", nullptr, ffOPTRD },
1717 { efEDR, "-e", nullptr, ffOPTRD },
1718 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1719 { efGRO, "-imd", "imdgroup", ffOPTWR },
1720 { efTRN, "-ref", "rotref", ffOPTRW }
1722 #define NFILE asize(fnm)
1724 /* Command line options */
1725 gmx_bool bRenum = TRUE;
1726 gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1730 { "-v", FALSE, etBOOL, {&bVerbose},
1731 "Be loud and noisy" },
1732 { "-time", FALSE, etREAL, {&fr_time},
1733 "Take frame at or first after this time." },
1734 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1735 "Remove constant bonded interactions with virtual sites" },
1736 { "-maxwarn", FALSE, etINT, {&maxwarn},
1737 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1738 { "-zero", FALSE, etBOOL, {&bZero},
1739 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1740 { "-renum", FALSE, etBOOL, {&bRenum},
1741 "Renumber atomtypes and minimize number of atomtypes" }
1744 /* Parse the command line */
1745 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1746 asize(desc), desc, 0, nullptr, &oenv))
1751 /* Initiate some variables */
1752 gmx::MDModules mdModules;
1753 t_inputrec irInstance;
1754 t_inputrec *ir = &irInstance;
1756 snew(opts->include, STRLEN);
1757 snew(opts->define, STRLEN);
1759 wi = init_warning(TRUE, maxwarn);
1761 /* PARAMETER file processing */
1762 mdparin = opt2fn("-f", NFILE, fnm);
1763 set_warning_line(wi, mdparin, -1);
1766 get_ir(mdparin, opt2fn("-po", NFILE, fnm), &mdModules, ir, opts, WriteMdpHeader::yes, wi);
1768 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
1772 fprintf(stderr, "checking input for internal consistency...\n");
1774 check_ir(mdparin, ir, opts, wi);
1776 if (ir->ld_seed == -1)
1778 ir->ld_seed = static_cast<int>(gmx::makeRandomSeed());
1779 fprintf(stderr, "Setting the LD random seed to %" PRId64 "\n", ir->ld_seed);
1782 if (ir->expandedvals->lmc_seed == -1)
1784 ir->expandedvals->lmc_seed = static_cast<int>(gmx::makeRandomSeed());
1785 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1788 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1789 bGenVel = (bNeedVel && opts->bGenVel);
1790 if (bGenVel && ir->bContinuation)
1793 "Generating velocities is inconsistent with attempting "
1794 "to continue a previous run. Choose only one of "
1795 "gen-vel = yes and continuation = yes.");
1796 warning_error(wi, warn_buf);
1802 atype = init_atomtype();
1805 pr_symtab(debug, 0, "Just opened", &sys.symtab);
1808 const char *fn = ftp2fn(efTOP, NFILE, fnm);
1809 if (!gmx_fexist(fn))
1811 gmx_fatal(FARGS, "%s does not exist", fn);
1815 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1816 opts, ir, bZero, bGenVel, bVerbose, &state,
1817 atype, &sys, &nmi, &mi, &intermolecular_interactions,
1818 plist, &comb, &reppow, &fudgeQQ,
1824 pr_symtab(debug, 0, "After new_status", &sys.symtab);
1828 /* set parameters for virtual site construction (not for vsiten) */
1829 for (size_t mt = 0; mt < sys.moltype.size(); mt++)
1832 set_vsites(bVerbose, &sys.moltype[mt].atoms, atype, mi[mt].plist);
1834 /* now throw away all obsolete bonds, angles and dihedrals: */
1835 /* note: constraints are ALWAYS removed */
1838 for (size_t mt = 0; mt < sys.moltype.size(); mt++)
1840 clean_vsite_bondeds(mi[mt].plist, sys.moltype[mt].atoms.nr, bRmVSBds);
1844 if (ir->cutoff_scheme == ecutsVERLET)
1846 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1847 ecutscheme_names[ir->cutoff_scheme]);
1849 /* Remove all charge groups */
1850 gmx_mtop_remove_chargegroups(&sys);
1853 if (count_constraints(&sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
1855 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1857 sprintf(warn_buf, "Can not do %s with %s, use %s",
1858 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1859 warning_error(wi, warn_buf);
1861 if (ir->bPeriodicMols)
1863 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1864 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1865 warning_error(wi, warn_buf);
1869 if (EI_SD (ir->eI) && ir->etc != etcNO)
1871 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1874 /* If we are doing QM/MM, check that we got the atom numbers */
1875 have_atomnumber = TRUE;
1876 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1878 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1880 if (!have_atomnumber && ir->bQMMM)
1884 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1885 "field you are using does not contain atom numbers fields. This is an\n"
1886 "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
1887 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1888 "an integer just before the mass column in ffXXXnb.itp.\n"
1889 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1892 /* Check for errors in the input now, since they might cause problems
1893 * during processing further down.
1895 check_warning_error(wi, FARGS);
1897 if (nint_ftype(&sys, mi, F_POSRES) > 0 ||
1898 nint_ftype(&sys, mi, F_FBPOSRES) > 0)
1900 if (ir->epc == epcPARRINELLORAHMAN || ir->epc == epcMTTK)
1902 sprintf(warn_buf, "You are combining position restraints with %s pressure coupling, which can lead to instabilities. If you really want to combine position restraints with pressure coupling, we suggest to use %s pressure coupling instead.",
1903 EPCOUPLTYPE(ir->epc), EPCOUPLTYPE(epcBERENDSEN));
1904 warning_note(wi, warn_buf);
1907 const char *fn = opt2fn("-r", NFILE, fnm);
1910 if (!gmx_fexist(fn))
1913 "Cannot find position restraint file %s (option -r).\n"
1914 "From GROMACS-2018, you need to specify the position restraint "
1915 "coordinate files explicitly to avoid mistakes, although you can "
1916 "still use the same file as you specify for the -c option.", fn);
1919 if (opt2bSet("-rb", NFILE, fnm))
1921 fnB = opt2fn("-rb", NFILE, fnm);
1922 if (!gmx_fexist(fnB))
1925 "Cannot find B-state position restraint file %s (option -rb).\n"
1926 "From GROMACS-2018, you need to specify the position restraint "
1927 "coordinate files explicitly to avoid mistakes, although you can "
1928 "still use the same file as you specify for the -c option.", fn);
1938 fprintf(stderr, "Reading position restraint coords from %s", fn);
1939 if (strcmp(fn, fnB) == 0)
1941 fprintf(stderr, "\n");
1945 fprintf(stderr, " and %s\n", fnB);
1948 gen_posres(&sys, mi, fn, fnB,
1949 ir->refcoord_scaling, ir->ePBC,
1950 ir->posres_com, ir->posres_comB,
1954 /* If we are using CMAP, setup the pre-interpolation grid */
1955 if (plist[F_CMAP].ncmap > 0)
1957 init_cmap_grid(&sys.ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
1958 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys.ffparams.cmap_grid);
1961 set_wall_atomtype(atype, opts, ir, wi);
1964 renum_atype(plist, &sys, ir->wall_atomtype, atype, bVerbose);
1965 get_atomtype_ntypes(atype);
1968 if (ir->implicit_solvent)
1970 gmx_fatal(FARGS, "Implicit solvation is no longer supported");
1973 /* PELA: Copy the atomtype data to the topology atomtype list */
1974 copy_atomtype_atomtypes(atype, &(sys.atomtypes));
1978 pr_symtab(debug, 0, "After renum_atype", &sys.symtab);
1983 fprintf(stderr, "converting bonded parameters...\n");
1986 ntype = get_atomtype_ntypes(atype);
1987 convert_params(ntype, plist, mi, intermolecular_interactions,
1988 comb, reppow, fudgeQQ, &sys);
1992 pr_symtab(debug, 0, "After convert_params", &sys.symtab);
1995 /* set ptype to VSite for virtual sites */
1996 for (gmx_moltype_t &moltype : sys.moltype)
1998 set_vsites_ptype(FALSE, &moltype);
2002 pr_symtab(debug, 0, "After virtual sites", &sys.symtab);
2004 /* Check velocity for virtual sites and shells */
2007 check_vel(&sys, state.v.rvec_array());
2010 /* check for shells and inpurecs */
2011 check_shells_inputrec(&sys, ir, wi);
2014 check_mol(&sys, wi);
2016 checkForUnboundAtoms(&sys, bVerbose, wi);
2018 for (const gmx_moltype_t &moltype : sys.moltype)
2020 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &moltype.cgs, wi);
2023 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
2025 check_bonds_timestep(&sys, ir->delta_t, wi);
2028 checkDecoupledModeAccuracy(&sys, ir, wi);
2030 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
2032 warning_note(wi, "Zero-step energy minimization will alter the coordinates before calculating the energy. If you just want the energy of a single point, try zero-step MD (with unconstrained_start = yes). To do multiple single-point energy evaluations of different configurations of the same topology, use mdrun -rerun.");
2035 check_warning_error(wi, FARGS);
2039 fprintf(stderr, "initialising group options...\n");
2041 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
2045 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0)
2047 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
2051 if (EI_MD(ir->eI) && ir->etc == etcNO)
2055 buffer_temp = opts->tempi;
2059 buffer_temp = calc_temp(&sys, ir, state.v.rvec_array());
2061 if (buffer_temp > 0)
2063 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
2064 warning_note(wi, warn_buf);
2068 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
2069 gmx::roundToInt(verlet_buffer_ratio_NVE_T0*100));
2070 warning_note(wi, warn_buf);
2075 buffer_temp = get_max_reference_temp(ir, wi);
2078 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
2080 /* NVE with initial T=0: we add a fixed ratio to rlist.
2081 * Since we don't actually use verletbuf_tol, we set it to -1
2082 * so it can't be misused later.
2084 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
2085 ir->verletbuf_tol = -1;
2089 /* We warn for NVE simulations with a drift tolerance that
2090 * might result in a 1(.1)% drift over the total run-time.
2091 * Note that we can't warn when nsteps=0, since we don't
2092 * know how many steps the user intends to run.
2094 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
2097 const real driftTolerance = 0.01;
2098 /* We use 2 DOF per atom = 2kT pot+kin energy,
2099 * to be on the safe side with constraints.
2101 const real totalEnergyDriftPerAtomPerPicosecond = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
2103 if (ir->verletbuf_tol > 1.1*driftTolerance*totalEnergyDriftPerAtomPerPicosecond)
2105 sprintf(warn_buf, "You are using a Verlet buffer tolerance of %g kJ/mol/ps for an NVE simulation of length %g ps, which can give a final drift of %d%%. For conserving energy to %d%% when using constraints, you might need to set verlet-buffer-tolerance to %.1e.",
2106 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
2107 gmx::roundToInt(ir->verletbuf_tol/totalEnergyDriftPerAtomPerPicosecond*100),
2108 gmx::roundToInt(100*driftTolerance),
2109 driftTolerance*totalEnergyDriftPerAtomPerPicosecond);
2110 warning_note(wi, warn_buf);
2114 set_verlet_buffer(&sys, ir, buffer_temp, state.box, wi);
2119 /* Init the temperature coupling state */
2120 init_gtc_state(&state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
2124 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
2126 check_eg_vs_cg(&sys);
2130 pr_symtab(debug, 0, "After index", &sys.symtab);
2133 triple_check(mdparin, ir, &sys, wi);
2134 close_symtab(&sys.symtab);
2137 pr_symtab(debug, 0, "After close", &sys.symtab);
2140 /* make exclusions between QM atoms */
2143 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
2145 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
2149 generate_qmexcl(&sys, ir, wi, GmxQmmmMode::GMX_QMMM_ORIGINAL);
2153 if (ir->eI == eiMimic)
2155 generate_qmexcl(&sys, ir, wi, GmxQmmmMode::GMX_QMMM_MIMIC);
2158 if (ftp2bSet(efTRN, NFILE, fnm))
2162 fprintf(stderr, "getting data from old trajectory ...\n");
2164 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
2165 bNeedVel, bGenVel, fr_time, ir, &state, &sys, oenv);
2168 if (ir->ePBC == epbcXY && ir->nwall != 2)
2170 clear_rvec(state.box[ZZ]);
2173 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
2175 set_warning_line(wi, mdparin, -1);
2176 check_chargegroup_radii(&sys, ir, state.x.rvec_array(), wi);
2179 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
2181 /* Calculate the optimal grid dimensions */
2183 EwaldBoxZScaler boxScaler(*ir);
2184 boxScaler.scaleBox(state.box, scaledBox);
2186 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
2188 /* Mark fourier_spacing as not used */
2189 ir->fourier_spacing = 0;
2191 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
2193 set_warning_line(wi, mdparin, -1);
2194 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
2196 const int minGridSize = minimalPmeGridSize(ir->pme_order);
2197 calcFftGrid(stdout, scaledBox, ir->fourier_spacing, minGridSize,
2198 &(ir->nkx), &(ir->nky), &(ir->nkz));
2199 if (ir->nkx < minGridSize ||
2200 ir->nky < minGridSize ||
2201 ir->nkz < minGridSize)
2203 warning_error(wi, "The PME grid size should be >= 2*(pme-order - 1); either manually increase the grid size or decrease pme-order");
2207 /* MRS: eventually figure out better logic for initializing the fep
2208 values that makes declaring the lambda and declaring the state not
2209 potentially conflict if not handled correctly. */
2210 if (ir->efep != efepNO)
2212 state.fep_state = ir->fepvals->init_fep_state;
2213 for (i = 0; i < efptNR; i++)
2215 /* init_lambda trumps state definitions*/
2216 if (ir->fepvals->init_lambda >= 0)
2218 state.lambda[i] = ir->fepvals->init_lambda;
2222 if (ir->fepvals->all_lambda[i] == nullptr)
2224 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2228 state.lambda[i] = ir->fepvals->all_lambda[i][state.fep_state];
2234 pull_t *pull = nullptr;
2238 pull = set_pull_init(ir, &sys, state.x.rvec_array(), state.box, state.lambda[efptMASS], wi);
2241 /* Modules that supply external potential for pull coordinates
2242 * should register those potentials here. finish_pull() will check
2243 * that providers have been registerd for all external potentials.
2248 setStateDependentAwhParams(ir->awhParams, ir->pull, pull,
2249 state.box, ir->ePBC, &ir->opts, wi);
2259 set_reference_positions(ir->rot, state.x.rvec_array(), state.box,
2260 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2264 /* reset_multinr(sys); */
2266 if (EEL_PME(ir->coulombtype))
2268 float ratio = pme_load_estimate(&sys, ir, state.box);
2269 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2270 /* With free energy we might need to do PME both for the A and B state
2271 * charges. This will double the cost, but the optimal performance will
2272 * then probably be at a slightly larger cut-off and grid spacing.
2274 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2275 (ir->efep != efepNO && ratio > 2.0/3.0))
2278 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2279 "and for highly parallel simulations between 0.25 and 0.33,\n"
2280 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2281 if (ir->efep != efepNO)
2284 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2290 char warn_buf[STRLEN];
2291 double cio = compute_io(ir, sys.natoms, &sys.groups, F_NRE, 1);
2292 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2295 set_warning_line(wi, mdparin, -1);
2296 warning_note(wi, warn_buf);
2300 printf("%s\n", warn_buf);
2306 fprintf(stderr, "writing run input file...\n");
2309 done_warning(wi, FARGS);
2310 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, &state, &sys);
2312 /* Output IMD group, if bIMD is TRUE */
2313 write_IMDgroup_to_file(ir->bIMD, ir, &state, &sys, NFILE, fnm);
2315 sfree(opts->define);
2316 sfree(opts->include);
2320 for (int i = 0; i < nmi; i++)
2322 // Some of the contents of molinfo have been stolen, so
2323 // done_mi can't be called.
2324 done_block(&mi[i].mols);
2325 done_plist(mi[i].plist);
2328 done_atomtype(atype);
2329 done_inputrec_strings();
2330 output_env_done(oenv);