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48 #include <sys/types.h>
50 #include "gromacs/awh/read-params.h"
51 #include "gromacs/commandline/pargs.h"
52 #include "gromacs/compat/make_unique.h"
53 #include "gromacs/ewald/ewald-utils.h"
54 #include "gromacs/ewald/pme.h"
55 #include "gromacs/fft/calcgrid.h"
56 #include "gromacs/fileio/confio.h"
57 #include "gromacs/fileio/enxio.h"
58 #include "gromacs/fileio/tpxio.h"
59 #include "gromacs/fileio/trxio.h"
60 #include "gromacs/fileio/warninp.h"
61 #include "gromacs/gmxpreprocess/add_par.h"
62 #include "gromacs/gmxpreprocess/convparm.h"
63 #include "gromacs/gmxpreprocess/gen_maxwell_velocities.h"
64 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
65 #include "gromacs/gmxpreprocess/grompp-impl.h"
66 #include "gromacs/gmxpreprocess/notset.h"
67 #include "gromacs/gmxpreprocess/readir.h"
68 #include "gromacs/gmxpreprocess/tomorse.h"
69 #include "gromacs/gmxpreprocess/topio.h"
70 #include "gromacs/gmxpreprocess/toputil.h"
71 #include "gromacs/gmxpreprocess/vsite_parm.h"
72 #include "gromacs/imd/imd.h"
73 #include "gromacs/math/functions.h"
74 #include "gromacs/math/invertmatrix.h"
75 #include "gromacs/math/units.h"
76 #include "gromacs/math/vec.h"
77 #include "gromacs/mdlib/calc_verletbuf.h"
78 #include "gromacs/mdlib/compute_io.h"
79 #include "gromacs/mdlib/constr.h"
80 #include "gromacs/mdlib/perf_est.h"
81 #include "gromacs/mdlib/sim_util.h"
82 #include "gromacs/mdrunutility/mdmodules.h"
83 #include "gromacs/mdtypes/inputrec.h"
84 #include "gromacs/mdtypes/md_enums.h"
85 #include "gromacs/mdtypes/nblist.h"
86 #include "gromacs/mdtypes/state.h"
87 #include "gromacs/pbcutil/boxutilities.h"
88 #include "gromacs/pbcutil/pbc.h"
89 #include "gromacs/pulling/pull.h"
90 #include "gromacs/random/seed.h"
91 #include "gromacs/topology/ifunc.h"
92 #include "gromacs/topology/mtop_util.h"
93 #include "gromacs/topology/symtab.h"
94 #include "gromacs/topology/topology.h"
95 #include "gromacs/trajectory/trajectoryframe.h"
96 #include "gromacs/utility/arraysize.h"
97 #include "gromacs/utility/cstringutil.h"
98 #include "gromacs/utility/exceptions.h"
99 #include "gromacs/utility/fatalerror.h"
100 #include "gromacs/utility/futil.h"
101 #include "gromacs/utility/gmxassert.h"
102 #include "gromacs/utility/smalloc.h"
103 #include "gromacs/utility/snprintf.h"
105 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
110 /* For all the molecule types */
111 for (i = 0; i < nrmols; i++)
113 n += mols[i].plist[ifunc].nr;
114 mols[i].plist[ifunc].nr = 0;
119 static int check_atom_names(const char *fn1, const char *fn2,
120 gmx_mtop_t *mtop, const t_atoms *at)
122 int m, i, j, nmismatch;
124 #define MAXMISMATCH 20
126 if (mtop->natoms != at->nr)
128 gmx_incons("comparing atom names");
133 for (const gmx_molblock_t &molb : mtop->molblock)
135 tat = &mtop->moltype[molb.type].atoms;
136 for (m = 0; m < molb.nmol; m++)
138 for (j = 0; j < tat->nr; j++)
140 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
142 if (nmismatch < MAXMISMATCH)
145 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
146 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
148 else if (nmismatch == MAXMISMATCH)
150 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
162 static void check_eg_vs_cg(gmx_mtop_t *mtop)
164 int astart, m, cg, j, firstj;
165 unsigned char firsteg, eg;
168 /* Go through all the charge groups and make sure all their
169 * atoms are in the same energy group.
173 for (const gmx_molblock_t &molb : mtop->molblock)
175 molt = &mtop->moltype[molb.type];
176 for (m = 0; m < molb.nmol; m++)
178 for (cg = 0; cg < molt->cgs.nr; cg++)
180 /* Get the energy group of the first atom in this charge group */
181 firstj = astart + molt->cgs.index[cg];
182 firsteg = getGroupType(&mtop->groups, egcENER, firstj);
183 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
185 eg = getGroupType(&mtop->groups, egcENER, astart+j);
188 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
189 firstj+1, astart+j+1, cg+1, *molt->name);
193 astart += molt->atoms.nr;
198 static void check_cg_sizes(const char *topfn, const t_block *cgs, warninp_t wi)
201 char warn_buf[STRLEN];
204 for (cg = 0; cg < cgs->nr; cg++)
206 maxsize = std::max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
209 if (maxsize > MAX_CHARGEGROUP_SIZE)
211 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
213 else if (maxsize > 10)
215 set_warning_line(wi, topfn, -1);
217 "The largest charge group contains %d atoms.\n"
218 "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"
219 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
220 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
222 warning_note(wi, warn_buf);
226 static void check_bonds_timestep(const gmx_mtop_t *mtop, double dt, warninp_t wi)
228 /* This check is not intended to ensure accurate integration,
229 * rather it is to signal mistakes in the mdp settings.
230 * A common mistake is to forget to turn on constraints
231 * for MD after energy minimization with flexible bonds.
232 * This check can also detect too large time steps for flexible water
233 * models, but such errors will often be masked by the constraints
234 * mdp options, which turns flexible water into water with bond constraints,
235 * but without an angle constraint. Unfortunately such incorrect use
236 * of water models can not easily be detected without checking
237 * for specific model names.
239 * The stability limit of leap-frog or velocity verlet is 4.44 steps
240 * per oscillational period.
241 * But accurate bonds distributions are lost far before that limit.
242 * To allow relatively common schemes (although not common with Gromacs)
243 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
244 * we set the note limit to 10.
246 int min_steps_warn = 5;
247 int min_steps_note = 10;
249 int i, a1, a2, w_a1, w_a2, j;
250 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
251 bool bFound, bWater, bWarn;
252 char warn_buf[STRLEN];
254 /* Get the interaction parameters */
255 gmx::ArrayRef<const t_iparams> ip = mtop->ffparams.iparams;
257 twopi2 = gmx::square(2*M_PI);
259 limit2 = gmx::square(min_steps_note*dt);
264 const gmx_moltype_t *w_moltype = nullptr;
265 for (const gmx_moltype_t &moltype : mtop->moltype)
267 const t_atom *atom = moltype.atoms.atom;
268 const InteractionLists &ilist = moltype.ilist;
269 const InteractionList &ilc = ilist[F_CONSTR];
270 const InteractionList &ils = ilist[F_SETTLE];
271 for (ftype = 0; ftype < F_NRE; ftype++)
273 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
278 const InteractionList &ilb = ilist[ftype];
279 for (i = 0; i < ilb.size(); i += 3)
281 fc = ip[ilb.iatoms[i]].harmonic.krA;
282 re = ip[ilb.iatoms[i]].harmonic.rA;
283 if (ftype == F_G96BONDS)
285 /* Convert squared sqaure fc to harmonic fc */
288 a1 = ilb.iatoms[i+1];
289 a2 = ilb.iatoms[i+2];
292 if (fc > 0 && m1 > 0 && m2 > 0)
294 period2 = twopi2*m1*m2/((m1 + m2)*fc);
298 period2 = GMX_FLOAT_MAX;
302 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
303 fc, m1, m2, std::sqrt(period2));
305 if (period2 < limit2)
308 for (j = 0; j < ilc.size(); j += 3)
310 if ((ilc.iatoms[j+1] == a1 && ilc.iatoms[j+2] == a2) ||
311 (ilc.iatoms[j+1] == a2 && ilc.iatoms[j+2] == a1))
316 for (j = 0; j < ils.size(); j += 4)
318 if ((a1 == ils.iatoms[j+1] || a1 == ils.iatoms[j+2] || a1 == ils.iatoms[j+3]) &&
319 (a2 == ils.iatoms[j+1] || a2 == ils.iatoms[j+2] || a2 == ils.iatoms[j+3]))
325 (w_moltype == nullptr || period2 < w_period2))
327 w_moltype = &moltype;
337 if (w_moltype != nullptr)
339 bWarn = (w_period2 < gmx::square(min_steps_warn*dt));
340 /* A check that would recognize most water models */
341 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
342 w_moltype->atoms.nr <= 5);
343 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"
346 w_a1+1, *w_moltype->atoms.atomname[w_a1],
347 w_a2+1, *w_moltype->atoms.atomname[w_a2],
348 std::sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
350 "Maybe you asked for fexible water." :
351 "Maybe you forgot to change the constraints mdp option.");
354 warning(wi, warn_buf);
358 warning_note(wi, warn_buf);
363 static void check_vel(gmx_mtop_t *mtop, rvec v[])
365 gmx_mtop_atomloop_all_t aloop;
369 aloop = gmx_mtop_atomloop_all_init(mtop);
370 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
372 if (atom->ptype == eptShell ||
373 atom->ptype == eptBond ||
374 atom->ptype == eptVSite)
381 static void check_shells_inputrec(gmx_mtop_t *mtop,
385 gmx_mtop_atomloop_all_t aloop;
388 char warn_buf[STRLEN];
390 aloop = gmx_mtop_atomloop_all_init(mtop);
391 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
393 if (atom->ptype == eptShell ||
394 atom->ptype == eptBond)
399 if ((nshells > 0) && (ir->nstcalcenergy != 1))
401 set_warning_line(wi, "unknown", -1);
402 snprintf(warn_buf, STRLEN,
403 "There are %d shells, changing nstcalcenergy from %d to 1",
404 nshells, ir->nstcalcenergy);
405 ir->nstcalcenergy = 1;
406 warning(wi, warn_buf);
410 /* TODO Decide whether this function can be consolidated with
411 * gmx_mtop_ftype_count */
412 static int nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
415 for (const gmx_molblock_t &molb : mtop->molblock)
417 nint += molb.nmol*mi[molb.type].plist[ftype].nr;
423 /* This routine reorders the molecule type array
424 * in the order of use in the molblocks,
425 * unused molecule types are deleted.
427 static void renumber_moltypes(gmx_mtop_t *sys,
428 int *nmolinfo, t_molinfo **molinfo)
433 snew(order, *nmolinfo);
435 for (gmx_molblock_t &molblock : sys->molblock)
438 for (i = 0; i < norder; i++)
440 if (order[i] == molblock.type)
447 /* This type did not occur yet, add it */
448 order[norder] = molblock.type;
449 /* Renumber the moltype in the topology */
455 /* We still need to reorder the molinfo structs */
457 for (int mi = 0; mi < *nmolinfo; mi++)
460 for (i = 0; i < norder; i++)
469 done_mi(&(*molinfo)[mi]);
473 minew[i] = (*molinfo)[mi];
483 static void molinfo2mtop(int nmi, t_molinfo *mi, gmx_mtop_t *mtop)
485 mtop->moltype.resize(nmi);
486 for (int m = 0; m < nmi; m++)
488 gmx_moltype_t &molt = mtop->moltype[m];
489 molt.name = mi[m].name;
490 molt.atoms = mi[m].atoms;
491 /* ilists are copied later */
492 molt.cgs = mi[m].cgs;
493 molt.excls = mi[m].excls;
498 new_status(const char *topfile, const char *topppfile, const char *confin,
499 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
500 bool bGenVel, bool bVerbose, t_state *state,
501 gpp_atomtype_t atype, gmx_mtop_t *sys,
502 int *nmi, t_molinfo **mi, t_molinfo **intermolecular_interactions,
504 int *comb, double *reppow, real *fudgeQQ,
508 t_molinfo *molinfo = nullptr;
509 std::vector<gmx_molblock_t> molblock;
510 int i, nrmols, nmismatch;
512 char warn_buf[STRLEN];
514 /* TOPOLOGY processing */
515 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
516 plist, comb, reppow, fudgeQQ,
517 atype, &nrmols, &molinfo, intermolecular_interactions,
522 sys->molblock.clear();
525 for (const gmx_molblock_t &molb : molblock)
527 if (!sys->molblock.empty() &&
528 molb.type == sys->molblock.back().type)
530 /* Merge consecutive blocks with the same molecule type */
531 sys->molblock.back().nmol += molb.nmol;
533 else if (molb.nmol > 0)
535 /* Add a new molblock to the topology */
536 sys->molblock.push_back(molb);
538 sys->natoms += molb.nmol*molinfo[sys->molblock.back().type].atoms.nr;
540 if (sys->molblock.empty())
542 gmx_fatal(FARGS, "No molecules were defined in the system");
545 renumber_moltypes(sys, &nrmols, &molinfo);
549 convert_harmonics(nrmols, molinfo, atype);
552 if (ir->eDisre == edrNone)
554 i = rm_interactions(F_DISRES, nrmols, molinfo);
557 set_warning_line(wi, "unknown", -1);
558 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
559 warning_note(wi, warn_buf);
564 i = rm_interactions(F_ORIRES, nrmols, molinfo);
567 set_warning_line(wi, "unknown", -1);
568 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
569 warning_note(wi, warn_buf);
573 /* Copy structures from msys to sys */
574 molinfo2mtop(nrmols, molinfo, sys);
576 gmx_mtop_finalize(sys);
578 /* COORDINATE file processing */
581 fprintf(stderr, "processing coordinates...\n");
588 read_tps_conf(confin, conftop, nullptr, &x, &v, state->box, FALSE);
589 state->natoms = conftop->atoms.nr;
590 if (state->natoms != sys->natoms)
592 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
593 " does not match topology (%s, %d)",
594 confin, state->natoms, topfile, sys->natoms);
596 /* It would be nice to get rid of the copies below, but we don't know
597 * a priori if the number of atoms in confin matches what we expect.
599 state->flags |= (1 << estX);
602 state->flags |= (1 << estV);
604 state_change_natoms(state, state->natoms);
605 for (int i = 0; i < state->natoms; i++)
607 copy_rvec(x[i], state->x[i]);
612 for (int i = 0; i < state->natoms; i++)
614 copy_rvec(v[i], state->v[i]);
618 /* This call fixes the box shape for runs with pressure scaling */
619 set_box_rel(ir, state);
621 nmismatch = check_atom_names(topfile, confin, sys, &conftop->atoms);
627 sprintf(buf, "%d non-matching atom name%s\n"
628 "atom names from %s will be used\n"
629 "atom names from %s will be ignored\n",
630 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
634 /* If using the group scheme, make sure charge groups are made whole to avoid errors
635 * in calculating charge group size later on
637 if (ir->cutoff_scheme == ecutsGROUP && ir->ePBC != epbcNONE)
639 // Need temporary rvec for coordinates
640 do_pbc_first_mtop(nullptr, ir->ePBC, state->box, sys, as_rvec_array(state->x.data()));
643 /* Do more checks, mostly related to constraints */
646 fprintf(stderr, "double-checking input for internal consistency...\n");
649 bool bHasNormalConstraints = 0 < (nint_ftype(sys, molinfo, F_CONSTR) +
650 nint_ftype(sys, molinfo, F_CONSTRNC));
651 bool bHasAnyConstraints = bHasNormalConstraints || 0 < nint_ftype(sys, molinfo, F_SETTLE);
652 double_check(ir, state->box,
653 bHasNormalConstraints,
661 gmx_mtop_atomloop_all_t aloop;
664 snew(mass, state->natoms);
665 aloop = gmx_mtop_atomloop_all_init(sys);
666 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
671 if (opts->seed == -1)
673 opts->seed = static_cast<int>(gmx::makeRandomSeed());
674 fprintf(stderr, "Setting gen_seed to %d\n", opts->seed);
676 state->flags |= (1 << estV);
677 maxwell_speed(opts->tempi, opts->seed, sys, as_rvec_array(state->v.data()));
679 stop_cm(stdout, state->natoms, mass, as_rvec_array(state->x.data()), as_rvec_array(state->v.data()));
687 static void copy_state(const char *slog, t_trxframe *fr,
688 bool bReadVel, t_state *state,
693 if (fr->not_ok & FRAME_NOT_OK)
695 gmx_fatal(FARGS, "Can not start from an incomplete frame");
699 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
703 for (i = 0; i < state->natoms; i++)
705 copy_rvec(fr->x[i], state->x[i]);
711 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
713 for (i = 0; i < state->natoms; i++)
715 copy_rvec(fr->v[i], state->v[i]);
720 copy_mat(fr->box, state->box);
723 *use_time = fr->time;
726 static void cont_status(const char *slog, const char *ener,
727 bool bNeedVel, bool bGenVel, real fr_time,
728 t_inputrec *ir, t_state *state,
730 const gmx_output_env_t *oenv)
731 /* If fr_time == -1 read the last frame available which is complete */
739 bReadVel = (bNeedVel && !bGenVel);
742 "Reading Coordinates%s and Box size from old trajectory\n",
743 bReadVel ? ", Velocities" : "");
746 fprintf(stderr, "Will read whole trajectory\n");
750 fprintf(stderr, "Will read till time %g\n", fr_time);
756 fprintf(stderr, "Velocities generated: "
757 "ignoring velocities in input trajectory\n");
759 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
763 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
769 "WARNING: Did not find a frame with velocities in file %s,\n"
770 " all velocities will be set to zero!\n\n", slog);
771 for (i = 0; i < sys->natoms; i++)
773 clear_rvec(state->v[i]);
776 /* Search for a frame without velocities */
778 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
782 state->natoms = fr.natoms;
784 if (sys->natoms != state->natoms)
786 gmx_fatal(FARGS, "Number of atoms in Topology "
787 "is not the same as in Trajectory");
789 copy_state(slog, &fr, bReadVel, state, &use_time);
791 /* Find the appropriate frame */
792 while ((fr_time == -1 || fr.time < fr_time) &&
793 read_next_frame(oenv, fp, &fr))
795 copy_state(slog, &fr, bReadVel, state, &use_time);
800 /* Set the relative box lengths for preserving the box shape.
801 * Note that this call can lead to differences in the last bit
802 * with respect to using gmx convert-tpr to create a [REF].tpx[ref] file.
804 set_box_rel(ir, state);
806 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
807 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
809 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
811 get_enx_state(ener, use_time, &sys->groups, ir, state);
812 preserve_box_shape(ir, state->box_rel, state->boxv);
816 static void read_posres(gmx_mtop_t *mtop, t_molinfo *molinfo, gmx_bool bTopB,
818 int rc_scaling, int ePBC,
828 int natoms, npbcdim = 0;
829 char warn_buf[STRLEN];
830 int a, i, ai, j, k, nat_molb;
835 read_tps_conf(fn, top, nullptr, &x, &v, box, FALSE);
836 natoms = top->atoms.nr;
839 if (natoms != mtop->natoms)
841 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);
842 warning(wi, warn_buf);
845 npbcdim = ePBC2npbcdim(ePBC);
847 if (rc_scaling != erscNO)
849 copy_mat(box, invbox);
850 for (j = npbcdim; j < DIM; j++)
852 clear_rvec(invbox[j]);
855 gmx::invertBoxMatrix(invbox, invbox);
858 /* Copy the reference coordinates to mtop */
862 snew(hadAtom, natoms);
863 for (gmx_molblock_t &molb : mtop->molblock)
865 nat_molb = molb.nmol*mtop->moltype[molb.type].atoms.nr;
866 pr = &(molinfo[molb.type].plist[F_POSRES]);
867 prfb = &(molinfo[molb.type].plist[F_FBPOSRES]);
868 if (pr->nr > 0 || prfb->nr > 0)
870 atom = mtop->moltype[molb.type].atoms.atom;
871 for (i = 0; (i < pr->nr); i++)
873 ai = pr->param[i].ai();
876 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
877 ai+1, *molinfo[molb.type].name, fn, natoms);
880 if (rc_scaling == erscCOM)
882 /* Determine the center of mass of the posres reference coordinates */
883 for (j = 0; j < npbcdim; j++)
885 sum[j] += atom[ai].m*x[a+ai][j];
887 totmass += atom[ai].m;
890 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
891 for (i = 0; (i < prfb->nr); i++)
893 ai = prfb->param[i].ai();
896 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
897 ai+1, *molinfo[molb.type].name, fn, natoms);
899 if (rc_scaling == erscCOM && !hadAtom[ai])
901 /* Determine the center of mass of the posres reference coordinates */
902 for (j = 0; j < npbcdim; j++)
904 sum[j] += atom[ai].m*x[a+ai][j];
906 totmass += atom[ai].m;
911 molb.posres_xA.resize(nat_molb);
912 for (i = 0; i < nat_molb; i++)
914 copy_rvec(x[a+i], molb.posres_xA[i]);
919 molb.posres_xB.resize(nat_molb);
920 for (i = 0; i < nat_molb; i++)
922 copy_rvec(x[a+i], molb.posres_xB[i]);
928 if (rc_scaling == erscCOM)
932 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
934 for (j = 0; j < npbcdim; j++)
936 com[j] = sum[j]/totmass;
938 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]);
941 if (rc_scaling != erscNO)
943 GMX_ASSERT(npbcdim <= DIM, "Only DIM dimensions can have PBC");
945 for (gmx_molblock_t &molb : mtop->molblock)
947 nat_molb = molb.nmol*mtop->moltype[molb.type].atoms.nr;
948 if (!molb.posres_xA.empty() || !molb.posres_xB.empty())
950 std::vector<gmx::RVec> &xp = (!bTopB ? molb.posres_xA : molb.posres_xB);
951 for (i = 0; i < nat_molb; i++)
953 for (j = 0; j < npbcdim; j++)
955 if (rc_scaling == erscALL)
957 /* Convert from Cartesian to crystal coordinates */
958 xp[i][j] *= invbox[j][j];
959 for (k = j+1; k < npbcdim; k++)
961 xp[i][j] += invbox[k][j]*xp[i][k];
964 else if (rc_scaling == erscCOM)
966 /* Subtract the center of mass */
974 if (rc_scaling == erscCOM)
976 /* Convert the COM from Cartesian to crystal coordinates */
977 for (j = 0; j < npbcdim; j++)
979 com[j] *= invbox[j][j];
980 for (k = j+1; k < npbcdim; k++)
982 com[j] += invbox[k][j]*com[k];
993 static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
994 const char *fnA, const char *fnB,
995 int rc_scaling, int ePBC,
999 read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
1000 /* It is safer to simply read the b-state posres rather than trying
1001 * to be smart and copy the positions.
1003 read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
1006 static void set_wall_atomtype(gpp_atomtype_t at, t_gromppopts *opts,
1007 t_inputrec *ir, warninp_t wi)
1010 char warn_buf[STRLEN];
1014 fprintf(stderr, "Searching the wall atom type(s)\n");
1016 for (i = 0; i < ir->nwall; i++)
1018 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i], at);
1019 if (ir->wall_atomtype[i] == NOTSET)
1021 sprintf(warn_buf, "Specified wall atom type %s is not defined", opts->wall_atomtype[i]);
1022 warning_error(wi, warn_buf);
1027 static int nrdf_internal(t_atoms *atoms)
1032 for (i = 0; i < atoms->nr; i++)
1034 /* Vsite ptype might not be set here yet, so also check the mass */
1035 if ((atoms->atom[i].ptype == eptAtom ||
1036 atoms->atom[i].ptype == eptNucleus)
1037 && atoms->atom[i].m > 0)
1044 case 0: nrdf = 0; break;
1045 case 1: nrdf = 0; break;
1046 case 2: nrdf = 1; break;
1047 default: nrdf = nmass*3 - 6; break;
1054 spline1d( double dx,
1066 for (i = 1; i < n-1; i++)
1068 p = 0.5*y2[i-1]+2.0;
1070 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
1071 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
1076 for (i = n-2; i >= 0; i--)
1078 y2[i] = y2[i]*y2[i+1]+u[i];
1084 interpolate1d( double xmin,
1095 ix = static_cast<int>((x-xmin)/dx);
1097 a = (xmin+(ix+1)*dx-x)/dx;
1098 b = (x-xmin-ix*dx)/dx;
1100 *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;
1101 *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];
1106 setup_cmap (int grid_spacing,
1109 gmx_cmap_t * cmap_grid)
1111 double *tmp_u, *tmp_u2, *tmp_yy, *tmp_y1, *tmp_t2, *tmp_grid;
1113 int i, j, k, ii, jj, kk, idx;
1115 double dx, xmin, v, v1, v2, v12;
1118 snew(tmp_u, 2*grid_spacing);
1119 snew(tmp_u2, 2*grid_spacing);
1120 snew(tmp_yy, 2*grid_spacing);
1121 snew(tmp_y1, 2*grid_spacing);
1122 snew(tmp_t2, 2*grid_spacing*2*grid_spacing);
1123 snew(tmp_grid, 2*grid_spacing*2*grid_spacing);
1125 dx = 360.0/grid_spacing;
1126 xmin = -180.0-dx*grid_spacing/2;
1128 for (kk = 0; kk < nc; kk++)
1130 /* Compute an offset depending on which cmap we are using
1131 * Offset will be the map number multiplied with the
1132 * grid_spacing * grid_spacing * 2
1134 offset = kk * grid_spacing * grid_spacing * 2;
1136 for (i = 0; i < 2*grid_spacing; i++)
1138 ii = (i+grid_spacing-grid_spacing/2)%grid_spacing;
1140 for (j = 0; j < 2*grid_spacing; j++)
1142 jj = (j+grid_spacing-grid_spacing/2)%grid_spacing;
1143 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
1147 for (i = 0; i < 2*grid_spacing; i++)
1149 spline1d(dx, &(tmp_grid[2*grid_spacing*i]), 2*grid_spacing, tmp_u, &(tmp_t2[2*grid_spacing*i]));
1152 for (i = grid_spacing/2; i < grid_spacing+grid_spacing/2; i++)
1154 ii = i-grid_spacing/2;
1157 for (j = grid_spacing/2; j < grid_spacing+grid_spacing/2; j++)
1159 jj = j-grid_spacing/2;
1162 for (k = 0; k < 2*grid_spacing; k++)
1164 interpolate1d(xmin, dx, &(tmp_grid[2*grid_spacing*k]),
1165 &(tmp_t2[2*grid_spacing*k]), psi, &tmp_yy[k], &tmp_y1[k]);
1168 spline1d(dx, tmp_yy, 2*grid_spacing, tmp_u, tmp_u2);
1169 interpolate1d(xmin, dx, tmp_yy, tmp_u2, phi, &v, &v1);
1170 spline1d(dx, tmp_y1, 2*grid_spacing, tmp_u, tmp_u2);
1171 interpolate1d(xmin, dx, tmp_y1, tmp_u2, phi, &v2, &v12);
1173 idx = ii*grid_spacing+jj;
1174 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1175 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1176 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1177 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1183 static void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1187 cmap_grid->grid_spacing = grid_spacing;
1188 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1190 cmap_grid->cmapdata.resize(ngrid);
1192 for (i = 0; i < ngrid; i++)
1194 cmap_grid->cmapdata[i].cmap.resize(4*nelem);
1199 static int count_constraints(const gmx_mtop_t *mtop, t_molinfo *mi, warninp_t wi)
1201 int count, count_mol, i;
1206 for (const gmx_molblock_t &molb : mtop->molblock)
1209 plist = mi[molb.type].plist;
1211 for (i = 0; i < F_NRE; i++)
1215 count_mol += 3*plist[i].nr;
1217 else if (interaction_function[i].flags & IF_CONSTRAINT)
1219 count_mol += plist[i].nr;
1223 if (count_mol > nrdf_internal(&mi[molb.type].atoms))
1226 "Molecule type '%s' has %d constraints.\n"
1227 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1228 *mi[molb.type].name, count_mol,
1229 nrdf_internal(&mi[molb.type].atoms));
1232 count += molb.nmol*count_mol;
1238 static real calc_temp(const gmx_mtop_t *mtop,
1239 const t_inputrec *ir,
1242 gmx_mtop_atomloop_all_t aloop;
1247 aloop = gmx_mtop_atomloop_all_init(mtop);
1248 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
1250 sum_mv2 += atom->m*norm2(v[a]);
1254 for (int g = 0; g < ir->opts.ngtc; g++)
1256 nrdf += ir->opts.nrdf[g];
1259 return sum_mv2/(nrdf*BOLTZ);
1262 static real get_max_reference_temp(const t_inputrec *ir,
1271 for (i = 0; i < ir->opts.ngtc; i++)
1273 if (ir->opts.tau_t[i] < 0)
1279 ref_t = std::max(ref_t, ir->opts.ref_t[i]);
1287 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.",
1295 /* Checks if there are unbound atoms in moleculetype molt.
1296 * Prints a note for each unbound atoms and a warning if any is present.
1298 static void checkForUnboundAtoms(const gmx_moltype_t *molt,
1302 const t_atoms *atoms = &molt->atoms;
1306 /* Only one atom, there can't be unbound atoms */
1310 std::vector<int> count(atoms->nr, 0);
1312 for (int ftype = 0; ftype < F_NRE; ftype++)
1314 if (((interaction_function[ftype].flags & IF_BOND) && ftype != F_CONNBONDS) ||
1315 (interaction_function[ftype].flags & IF_CONSTRAINT) ||
1318 const InteractionList &il = molt->ilist[ftype];
1319 const int nral = NRAL(ftype);
1321 for (int i = 0; i < il.size(); i += 1 + nral)
1323 for (int j = 0; j < nral; j++)
1325 count[il.iatoms[i + 1 + j]]++;
1331 int numDanglingAtoms = 0;
1332 for (int a = 0; a < atoms->nr; a++)
1334 if (atoms->atom[a].ptype != eptVSite &&
1339 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",
1340 a + 1, *atoms->atomname[a], *molt->name);
1346 if (numDanglingAtoms > 0)
1349 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.",
1350 *molt->name, numDanglingAtoms);
1351 warning_note(wi, buf);
1355 /* Checks all moleculetypes for unbound atoms */
1356 static void checkForUnboundAtoms(const gmx_mtop_t *mtop,
1360 for (const gmx_moltype_t &molt : mtop->moltype)
1362 checkForUnboundAtoms(&molt, bVerbose, wi);
1366 /*! \brief Checks if there are decoupled modes in moleculetype \p molt.
1368 * The specific decoupled modes this routine check for are angle modes
1369 * where the two bonds are constrained and the atoms a both ends are only
1370 * involved in a single constraint; the mass of the two atoms needs to
1371 * differ by more than \p massFactorThreshold.
1373 static bool haveDecoupledModeInMol(const gmx_moltype_t &molt,
1374 gmx::ArrayRef<const t_iparams> iparams,
1375 real massFactorThreshold)
1377 if (molt.ilist[F_CONSTR].size() == 0 &&
1378 molt.ilist[F_CONSTRNC].size() == 0)
1383 const t_atom * atom = molt.atoms.atom;
1385 t_blocka atomToConstraints =
1386 gmx::make_at2con(molt, iparams,
1387 gmx::FlexibleConstraintTreatment::Exclude);
1389 bool haveDecoupledMode = false;
1390 for (int ftype = 0; ftype < F_NRE; ftype++)
1392 if (interaction_function[ftype].flags & IF_ATYPE)
1394 const int nral = NRAL(ftype);
1395 const InteractionList &il = molt.ilist[ftype];
1396 for (int i = 0; i < il.size(); i += 1 + nral)
1398 /* Here we check for the mass difference between the atoms
1399 * at both ends of the angle, that the atoms at the ends have
1400 * 1 contraint and the atom in the middle at least 3; we check
1401 * that the 3 atoms are linked by constraints below.
1402 * We check for at least three constraints for the middle atom,
1403 * since with only the two bonds in the angle, we have 3-atom
1404 * molecule, which has much more thermal exhange in this single
1405 * angle mode than molecules with more atoms.
1406 * Note that this check also catches molecules where more atoms
1407 * are connected to one or more atoms in the angle, but by
1408 * bond potentials instead of angles. But such cases will not
1409 * occur in "normal" molecules and it doesn't hurt running
1410 * those with higher accuracy settings as well.
1412 int a0 = il.iatoms[1 + i];
1413 int a1 = il.iatoms[1 + i + 1];
1414 int a2 = il.iatoms[1 + i + 2];
1415 if ((atom[a0].m > atom[a2].m*massFactorThreshold ||
1416 atom[a2].m > atom[a0].m*massFactorThreshold) &&
1417 atomToConstraints.index[a0 + 1] - atomToConstraints.index[a0] == 1 &&
1418 atomToConstraints.index[a2 + 1] - atomToConstraints.index[a2] == 1 &&
1419 atomToConstraints.index[a1 + 1] - atomToConstraints.index[a1] >= 3)
1421 int constraint0 = atomToConstraints.a[atomToConstraints.index[a0]];
1422 int constraint2 = atomToConstraints.a[atomToConstraints.index[a2]];
1424 bool foundAtom0 = false;
1425 bool foundAtom2 = false;
1426 for (int conIndex = atomToConstraints.index[a1]; conIndex < atomToConstraints.index[a1 + 1]; conIndex++)
1428 if (atomToConstraints.a[conIndex] == constraint0)
1432 if (atomToConstraints.a[conIndex] == constraint2)
1437 if (foundAtom0 && foundAtom2)
1439 haveDecoupledMode = true;
1446 done_blocka(&atomToConstraints);
1448 return haveDecoupledMode;
1451 /*! \brief Checks if the Verlet buffer and constraint accuracy is sufficient for decoupled dynamic modes.
1453 * When decoupled modes are present and the accuray in insufficient,
1454 * this routine issues a warning if the accuracy is insufficient.
1456 static void checkDecoupledModeAccuracy(const gmx_mtop_t *mtop,
1457 const t_inputrec *ir,
1460 /* We only have issues with decoupled modes with normal MD.
1461 * With stochastic dynamics equipartitioning is enforced strongly.
1468 /* When atoms of very different mass are involved in an angle potential
1469 * and both bonds in the angle are constrained, the dynamic modes in such
1470 * angles have very different periods and significant energy exchange
1471 * takes several nanoseconds. Thus even a small amount of error in
1472 * different algorithms can lead to violation of equipartitioning.
1473 * The parameters below are mainly based on an all-atom chloroform model
1474 * with all bonds constrained. Equipartitioning is off by more than 1%
1475 * (need to run 5-10 ns) when the difference in mass between H and Cl
1476 * is more than a factor 13 and the accuracy is less than the thresholds
1477 * given below. This has been verified on some other molecules.
1479 * Note that the buffer and shake parameters have unit length and
1480 * energy/time, respectively, so they will "only" work correctly
1481 * for atomistic force fields using MD units.
1483 const real massFactorThreshold = 13.0;
1484 const real bufferToleranceThreshold = 1e-4;
1485 const int lincsIterationThreshold = 2;
1486 const int lincsOrderThreshold = 4;
1487 const real shakeToleranceThreshold = 0.005*ir->delta_t;
1489 bool lincsWithSufficientTolerance = (ir->eConstrAlg == econtLINCS && ir->nLincsIter >= lincsIterationThreshold && ir->nProjOrder >= lincsOrderThreshold);
1490 bool shakeWithSufficientTolerance = (ir->eConstrAlg == econtSHAKE && ir->shake_tol <= 1.1*shakeToleranceThreshold);
1491 if (ir->cutoff_scheme == ecutsVERLET &&
1492 ir->verletbuf_tol <= 1.1*bufferToleranceThreshold &&
1493 (lincsWithSufficientTolerance || shakeWithSufficientTolerance))
1498 bool haveDecoupledMode = false;
1499 for (const gmx_moltype_t &molt : mtop->moltype)
1501 if (haveDecoupledModeInMol(molt, mtop->ffparams.iparams,
1502 massFactorThreshold))
1504 haveDecoupledMode = true;
1508 if (haveDecoupledMode)
1510 char modeMessage[STRLEN];
1511 sprintf(modeMessage, "There are atoms at both ends of an angle, connected by constraints and with masses that differ by more than a factor of %g. This means that there are likely dynamic modes that are only very weakly coupled.",
1512 massFactorThreshold);
1514 if (ir->cutoff_scheme == ecutsVERLET)
1516 sprintf(buf, "%s To ensure good equipartitioning, you need to either not use constraints on all bonds (but, if possible, only on bonds involving hydrogens) or use integrator = %s or decrease one or more tolerances: verlet-buffer-tolerance <= %g, LINCS iterations >= %d, LINCS order >= %d or SHAKE tolerance <= %g",
1519 bufferToleranceThreshold,
1520 lincsIterationThreshold, lincsOrderThreshold,
1521 shakeToleranceThreshold);
1525 sprintf(buf, "%s To ensure good equipartitioning, we suggest to switch to the %s cutoff-scheme, since that allows for better control over the Verlet buffer size and thus over the energy drift.",
1527 ecutscheme_names[ecutsVERLET]);
1533 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1541 char warn_buf[STRLEN];
1543 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1545 /* Calculate the buffer size for simple atom vs atoms list */
1546 VerletbufListSetup listSetup1x1;
1547 listSetup1x1.cluster_size_i = 1;
1548 listSetup1x1.cluster_size_j = 1;
1549 calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
1550 buffer_temp, &listSetup1x1,
1551 &n_nonlin_vsite, &rlist_1x1);
1553 /* Set the pair-list buffer size in ir */
1554 VerletbufListSetup listSetup4x4 =
1555 verletbufGetSafeListSetup(ListSetupType::CpuNoSimd);
1556 calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
1557 buffer_temp, &listSetup4x4,
1558 &n_nonlin_vsite, &ir->rlist);
1560 if (n_nonlin_vsite > 0)
1562 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);
1563 warning_note(wi, warn_buf);
1566 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1567 1, 1, rlist_1x1, rlist_1x1-std::max(ir->rvdw, ir->rcoulomb));
1569 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1570 listSetup4x4.cluster_size_i, listSetup4x4.cluster_size_j,
1571 ir->rlist, ir->rlist-std::max(ir->rvdw, ir->rcoulomb));
1573 printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
1575 if (gmx::square(ir->rlist) >= max_cutoff2(ir->ePBC, box))
1577 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)));
1581 int gmx_grompp(int argc, char *argv[])
1583 const char *desc[] = {
1584 "[THISMODULE] (the gromacs preprocessor)",
1585 "reads a molecular topology file, checks the validity of the",
1586 "file, expands the topology from a molecular description to an atomic",
1587 "description. The topology file contains information about",
1588 "molecule types and the number of molecules, the preprocessor",
1589 "copies each molecule as needed. ",
1590 "There is no limitation on the number of molecule types. ",
1591 "Bonds and bond-angles can be converted into constraints, separately",
1592 "for hydrogens and heavy atoms.",
1593 "Then a coordinate file is read and velocities can be generated",
1594 "from a Maxwellian distribution if requested.",
1595 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1596 "(eg. number of MD steps, time step, cut-off), and others such as",
1597 "NEMD parameters, which are corrected so that the net acceleration",
1599 "Eventually a binary file is produced that can serve as the sole input",
1600 "file for the MD program.[PAR]",
1602 "[THISMODULE] uses the atom names from the topology file. The atom names",
1603 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1604 "warnings when they do not match the atom names in the topology.",
1605 "Note that the atom names are irrelevant for the simulation as",
1606 "only the atom types are used for generating interaction parameters.[PAR]",
1608 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1609 "etc. The preprocessor supports the following keywords::",
1612 " #ifndef VARIABLE",
1615 " #define VARIABLE",
1617 " #include \"filename\"",
1618 " #include <filename>",
1620 "The functioning of these statements in your topology may be modulated by",
1621 "using the following two flags in your [REF].mdp[ref] file::",
1623 " define = -DVARIABLE1 -DVARIABLE2",
1624 " include = -I/home/john/doe",
1626 "For further information a C-programming textbook may help you out.",
1627 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1628 "topology file written out so that you can verify its contents.[PAR]",
1630 "When using position restraints, a file with restraint coordinates",
1631 "must be supplied with [TT]-r[tt] (can be the same file as supplied",
1632 "for [TT]-c[tt]). For free energy calculations, separate reference",
1633 "coordinates for the B topology can be supplied with [TT]-rb[tt],",
1634 "otherwise they will be equal to those of the A topology.[PAR]",
1636 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1637 "The last frame with coordinates and velocities will be read,",
1638 "unless the [TT]-time[tt] option is used. Only if this information",
1639 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1640 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1641 "in your [REF].mdp[ref] file. An energy file can be supplied with",
1642 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1645 "[THISMODULE] can be used to restart simulations (preserving",
1646 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1647 "However, for simply changing the number of run steps to extend",
1648 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1649 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1650 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1651 "like output frequency, then supplying the checkpoint file to",
1652 "[THISMODULE] with [TT]-t[tt] along with a new [REF].mdp[ref] file",
1653 "with [TT]-f[tt] is the recommended procedure. Actually preserving",
1654 "the ensemble (if possible) still requires passing the checkpoint",
1655 "file to [gmx-mdrun] [TT]-cpi[tt].[PAR]",
1657 "By default, all bonded interactions which have constant energy due to",
1658 "virtual site constructions will be removed. If this constant energy is",
1659 "not zero, this will result in a shift in the total energy. All bonded",
1660 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1661 "all constraints for distances which will be constant anyway because",
1662 "of virtual site constructions will be removed. If any constraints remain",
1663 "which involve virtual sites, a fatal error will result.[PAR]",
1665 "To verify your run input file, please take note of all warnings",
1666 "on the screen, and correct where necessary. Do also look at the contents",
1667 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1668 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1669 "with the [TT]-debug[tt] option which will give you more information",
1670 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1671 "can see the contents of the run input file with the [gmx-dump]",
1672 "program. [gmx-check] can be used to compare the contents of two",
1673 "run input files.[PAR]",
1675 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1676 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1677 "harmless, but usually they are not. The user is advised to carefully",
1678 "interpret the output messages before attempting to bypass them with",
1683 t_molinfo *mi, *intermolecular_interactions;
1684 gpp_atomtype_t atype;
1689 const char *mdparin;
1691 bool bNeedVel, bGenVel;
1692 gmx_bool have_atomnumber;
1693 gmx_output_env_t *oenv;
1694 gmx_bool bVerbose = FALSE;
1696 char warn_buf[STRLEN];
1699 { efMDP, nullptr, nullptr, ffREAD },
1700 { efMDP, "-po", "mdout", ffWRITE },
1701 { efSTX, "-c", nullptr, ffREAD },
1702 { efSTX, "-r", "restraint", ffOPTRD },
1703 { efSTX, "-rb", "restraint", ffOPTRD },
1704 { efNDX, nullptr, nullptr, ffOPTRD },
1705 { efTOP, nullptr, nullptr, ffREAD },
1706 { efTOP, "-pp", "processed", ffOPTWR },
1707 { efTPR, "-o", nullptr, ffWRITE },
1708 { efTRN, "-t", nullptr, ffOPTRD },
1709 { efEDR, "-e", nullptr, ffOPTRD },
1710 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1711 { efGRO, "-imd", "imdgroup", ffOPTWR },
1712 { efTRN, "-ref", "rotref", ffOPTRW }
1714 #define NFILE asize(fnm)
1716 /* Command line options */
1717 gmx_bool bRenum = TRUE;
1718 gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1722 { "-v", FALSE, etBOOL, {&bVerbose},
1723 "Be loud and noisy" },
1724 { "-time", FALSE, etREAL, {&fr_time},
1725 "Take frame at or first after this time." },
1726 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1727 "Remove constant bonded interactions with virtual sites" },
1728 { "-maxwarn", FALSE, etINT, {&maxwarn},
1729 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1730 { "-zero", FALSE, etBOOL, {&bZero},
1731 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1732 { "-renum", FALSE, etBOOL, {&bRenum},
1733 "Renumber atomtypes and minimize number of atomtypes" }
1736 /* Parse the command line */
1737 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1738 asize(desc), desc, 0, nullptr, &oenv))
1743 /* Initiate some variables */
1744 gmx::MDModules mdModules;
1745 t_inputrec irInstance;
1746 t_inputrec *ir = &irInstance;
1748 snew(opts->include, STRLEN);
1749 snew(opts->define, STRLEN);
1751 wi = init_warning(TRUE, maxwarn);
1753 /* PARAMETER file processing */
1754 mdparin = opt2fn("-f", NFILE, fnm);
1755 set_warning_line(wi, mdparin, -1);
1758 get_ir(mdparin, opt2fn("-po", NFILE, fnm), &mdModules, ir, opts, WriteMdpHeader::yes, wi);
1760 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
1764 fprintf(stderr, "checking input for internal consistency...\n");
1766 check_ir(mdparin, ir, opts, wi);
1768 if (ir->ld_seed == -1)
1770 ir->ld_seed = static_cast<int>(gmx::makeRandomSeed());
1771 fprintf(stderr, "Setting the LD random seed to %" PRId64 "\n", ir->ld_seed);
1774 if (ir->expandedvals->lmc_seed == -1)
1776 ir->expandedvals->lmc_seed = static_cast<int>(gmx::makeRandomSeed());
1777 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1780 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1781 bGenVel = (bNeedVel && opts->bGenVel);
1782 if (bGenVel && ir->bContinuation)
1785 "Generating velocities is inconsistent with attempting "
1786 "to continue a previous run. Choose only one of "
1787 "gen-vel = yes and continuation = yes.");
1788 warning_error(wi, warn_buf);
1794 atype = init_atomtype();
1797 pr_symtab(debug, 0, "Just opened", &sys.symtab);
1800 const char *fn = ftp2fn(efTOP, NFILE, fnm);
1801 if (!gmx_fexist(fn))
1803 gmx_fatal(FARGS, "%s does not exist", fn);
1807 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1808 opts, ir, bZero, bGenVel, bVerbose, &state,
1809 atype, &sys, &nmi, &mi, &intermolecular_interactions,
1810 plist, &comb, &reppow, &fudgeQQ,
1816 pr_symtab(debug, 0, "After new_status", &sys.symtab);
1820 /* set parameters for virtual site construction (not for vsiten) */
1821 for (size_t mt = 0; mt < sys.moltype.size(); mt++)
1824 set_vsites(bVerbose, &sys.moltype[mt].atoms, atype, mi[mt].plist);
1826 /* now throw away all obsolete bonds, angles and dihedrals: */
1827 /* note: constraints are ALWAYS removed */
1830 for (size_t mt = 0; mt < sys.moltype.size(); mt++)
1832 clean_vsite_bondeds(mi[mt].plist, sys.moltype[mt].atoms.nr, bRmVSBds);
1836 if (ir->cutoff_scheme == ecutsVERLET)
1838 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1839 ecutscheme_names[ir->cutoff_scheme]);
1841 /* Remove all charge groups */
1842 gmx_mtop_remove_chargegroups(&sys);
1845 if (count_constraints(&sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
1847 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1849 sprintf(warn_buf, "Can not do %s with %s, use %s",
1850 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1851 warning_error(wi, warn_buf);
1853 if (ir->bPeriodicMols)
1855 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1856 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1857 warning_error(wi, warn_buf);
1861 if (EI_SD (ir->eI) && ir->etc != etcNO)
1863 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1866 /* If we are doing QM/MM, check that we got the atom numbers */
1867 have_atomnumber = TRUE;
1868 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1870 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1872 if (!have_atomnumber && ir->bQMMM)
1876 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1877 "field you are using does not contain atom numbers fields. This is an\n"
1878 "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
1879 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1880 "an integer just before the mass column in ffXXXnb.itp.\n"
1881 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1884 /* Check for errors in the input now, since they might cause problems
1885 * during processing further down.
1887 check_warning_error(wi, FARGS);
1889 if (nint_ftype(&sys, mi, F_POSRES) > 0 ||
1890 nint_ftype(&sys, mi, F_FBPOSRES) > 0)
1892 if (ir->epc == epcPARRINELLORAHMAN || ir->epc == epcMTTK)
1894 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.",
1895 EPCOUPLTYPE(ir->epc), EPCOUPLTYPE(epcBERENDSEN));
1896 warning_note(wi, warn_buf);
1899 const char *fn = opt2fn("-r", NFILE, fnm);
1902 if (!gmx_fexist(fn))
1905 "Cannot find position restraint file %s (option -r).\n"
1906 "From GROMACS-2018, you need to specify the position restraint "
1907 "coordinate files explicitly to avoid mistakes, although you can "
1908 "still use the same file as you specify for the -c option.", fn);
1911 if (opt2bSet("-rb", NFILE, fnm))
1913 fnB = opt2fn("-rb", NFILE, fnm);
1914 if (!gmx_fexist(fnB))
1917 "Cannot find B-state position restraint file %s (option -rb).\n"
1918 "From GROMACS-2018, you need to specify the position restraint "
1919 "coordinate files explicitly to avoid mistakes, although you can "
1920 "still use the same file as you specify for the -c option.", fn);
1930 fprintf(stderr, "Reading position restraint coords from %s", fn);
1931 if (strcmp(fn, fnB) == 0)
1933 fprintf(stderr, "\n");
1937 fprintf(stderr, " and %s\n", fnB);
1940 gen_posres(&sys, mi, fn, fnB,
1941 ir->refcoord_scaling, ir->ePBC,
1942 ir->posres_com, ir->posres_comB,
1946 /* If we are using CMAP, setup the pre-interpolation grid */
1947 if (plist[F_CMAP].ncmap > 0)
1949 init_cmap_grid(&sys.ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
1950 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys.ffparams.cmap_grid);
1953 set_wall_atomtype(atype, opts, ir, wi);
1956 renum_atype(plist, &sys, ir->wall_atomtype, atype, bVerbose);
1957 get_atomtype_ntypes(atype);
1960 if (ir->implicit_solvent)
1962 gmx_fatal(FARGS, "Implicit solvation is no longer supported");
1965 /* PELA: Copy the atomtype data to the topology atomtype list */
1966 copy_atomtype_atomtypes(atype, &(sys.atomtypes));
1970 pr_symtab(debug, 0, "After renum_atype", &sys.symtab);
1975 fprintf(stderr, "converting bonded parameters...\n");
1978 ntype = get_atomtype_ntypes(atype);
1979 convert_params(ntype, plist, mi, intermolecular_interactions,
1980 comb, reppow, fudgeQQ, &sys);
1984 pr_symtab(debug, 0, "After convert_params", &sys.symtab);
1987 /* set ptype to VSite for virtual sites */
1988 for (gmx_moltype_t &moltype : sys.moltype)
1990 set_vsites_ptype(FALSE, &moltype);
1994 pr_symtab(debug, 0, "After virtual sites", &sys.symtab);
1996 /* Check velocity for virtual sites and shells */
1999 check_vel(&sys, as_rvec_array(state.v.data()));
2002 /* check for shells and inpurecs */
2003 check_shells_inputrec(&sys, ir, wi);
2006 check_mol(&sys, wi);
2008 checkForUnboundAtoms(&sys, bVerbose, wi);
2010 for (const gmx_moltype_t &moltype : sys.moltype)
2012 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &moltype.cgs, wi);
2015 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
2017 check_bonds_timestep(&sys, ir->delta_t, wi);
2020 checkDecoupledModeAccuracy(&sys, ir, wi);
2022 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
2024 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.");
2027 check_warning_error(wi, FARGS);
2031 fprintf(stderr, "initialising group options...\n");
2033 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
2037 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0)
2039 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
2043 if (EI_MD(ir->eI) && ir->etc == etcNO)
2047 buffer_temp = opts->tempi;
2051 buffer_temp = calc_temp(&sys, ir, as_rvec_array(state.v.data()));
2053 if (buffer_temp > 0)
2055 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
2056 warning_note(wi, warn_buf);
2060 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
2061 gmx::roundToInt(verlet_buffer_ratio_NVE_T0*100));
2062 warning_note(wi, warn_buf);
2067 buffer_temp = get_max_reference_temp(ir, wi);
2070 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
2072 /* NVE with initial T=0: we add a fixed ratio to rlist.
2073 * Since we don't actually use verletbuf_tol, we set it to -1
2074 * so it can't be misused later.
2076 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
2077 ir->verletbuf_tol = -1;
2081 /* We warn for NVE simulations with a drift tolerance that
2082 * might result in a 1(.1)% drift over the total run-time.
2083 * Note that we can't warn when nsteps=0, since we don't
2084 * know how many steps the user intends to run.
2086 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
2089 const real driftTolerance = 0.01;
2090 /* We use 2 DOF per atom = 2kT pot+kin energy,
2091 * to be on the safe side with constraints.
2093 const real totalEnergyDriftPerAtomPerPicosecond = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
2095 if (ir->verletbuf_tol > 1.1*driftTolerance*totalEnergyDriftPerAtomPerPicosecond)
2097 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.",
2098 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
2099 gmx::roundToInt(ir->verletbuf_tol/totalEnergyDriftPerAtomPerPicosecond*100),
2100 gmx::roundToInt(100*driftTolerance),
2101 driftTolerance*totalEnergyDriftPerAtomPerPicosecond);
2102 warning_note(wi, warn_buf);
2106 set_verlet_buffer(&sys, ir, buffer_temp, state.box, wi);
2111 /* Init the temperature coupling state */
2112 init_gtc_state(&state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
2116 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
2118 check_eg_vs_cg(&sys);
2122 pr_symtab(debug, 0, "After index", &sys.symtab);
2125 triple_check(mdparin, ir, &sys, wi);
2126 close_symtab(&sys.symtab);
2129 pr_symtab(debug, 0, "After close", &sys.symtab);
2132 /* make exclusions between QM atoms */
2135 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
2137 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
2141 generate_qmexcl(&sys, ir, wi);
2145 if (ftp2bSet(efTRN, NFILE, fnm))
2149 fprintf(stderr, "getting data from old trajectory ...\n");
2151 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
2152 bNeedVel, bGenVel, fr_time, ir, &state, &sys, oenv);
2155 if (ir->ePBC == epbcXY && ir->nwall != 2)
2157 clear_rvec(state.box[ZZ]);
2160 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
2162 set_warning_line(wi, mdparin, -1);
2163 check_chargegroup_radii(&sys, ir, as_rvec_array(state.x.data()), wi);
2166 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
2168 /* Calculate the optimal grid dimensions */
2170 EwaldBoxZScaler boxScaler(*ir);
2171 boxScaler.scaleBox(state.box, scaledBox);
2173 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
2175 /* Mark fourier_spacing as not used */
2176 ir->fourier_spacing = 0;
2178 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
2180 set_warning_line(wi, mdparin, -1);
2181 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
2183 const int minGridSize = minimalPmeGridSize(ir->pme_order);
2184 calcFftGrid(stdout, scaledBox, ir->fourier_spacing, minGridSize,
2185 &(ir->nkx), &(ir->nky), &(ir->nkz));
2186 if (ir->nkx < minGridSize ||
2187 ir->nky < minGridSize ||
2188 ir->nkz < minGridSize)
2190 warning_error(wi, "The PME grid size should be >= 2*(pme-order - 1); either manually increase the grid size or decrease pme-order");
2194 /* MRS: eventually figure out better logic for initializing the fep
2195 values that makes declaring the lambda and declaring the state not
2196 potentially conflict if not handled correctly. */
2197 if (ir->efep != efepNO)
2199 state.fep_state = ir->fepvals->init_fep_state;
2200 for (i = 0; i < efptNR; i++)
2202 /* init_lambda trumps state definitions*/
2203 if (ir->fepvals->init_lambda >= 0)
2205 state.lambda[i] = ir->fepvals->init_lambda;
2209 if (ir->fepvals->all_lambda[i] == nullptr)
2211 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2215 state.lambda[i] = ir->fepvals->all_lambda[i][state.fep_state];
2221 struct pull_t *pull = nullptr;
2225 pull = set_pull_init(ir, &sys, as_rvec_array(state.x.data()), state.box, state.lambda[efptMASS], wi);
2228 /* Modules that supply external potential for pull coordinates
2229 * should register those potentials here. finish_pull() will check
2230 * that providers have been registerd for all external potentials.
2235 setStateDependentAwhParams(ir->awhParams, ir->pull, pull,
2236 state.box, ir->ePBC, &ir->opts, wi);
2246 set_reference_positions(ir->rot, as_rvec_array(state.x.data()), state.box,
2247 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2251 /* reset_multinr(sys); */
2253 if (EEL_PME(ir->coulombtype))
2255 float ratio = pme_load_estimate(&sys, ir, state.box);
2256 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2257 /* With free energy we might need to do PME both for the A and B state
2258 * charges. This will double the cost, but the optimal performance will
2259 * then probably be at a slightly larger cut-off and grid spacing.
2261 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2262 (ir->efep != efepNO && ratio > 2.0/3.0))
2265 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2266 "and for highly parallel simulations between 0.25 and 0.33,\n"
2267 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2268 if (ir->efep != efepNO)
2271 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2277 char warn_buf[STRLEN];
2278 double cio = compute_io(ir, sys.natoms, &sys.groups, F_NRE, 1);
2279 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2282 set_warning_line(wi, mdparin, -1);
2283 warning_note(wi, warn_buf);
2287 printf("%s\n", warn_buf);
2293 fprintf(stderr, "writing run input file...\n");
2296 done_warning(wi, FARGS);
2297 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, &state, &sys);
2299 /* Output IMD group, if bIMD is TRUE */
2300 write_IMDgroup_to_file(ir->bIMD, ir, &state, &sys, NFILE, fnm);
2302 sfree(opts->define);
2303 sfree(opts->include);
2307 for (int i = 0; i < nmi; i++)
2309 // Some of the contents of molinfo have been stolen, so
2310 // done_mi can't be called.
2311 done_block(&mi[i].mols);
2312 done_plist(mi[i].plist);
2315 done_atomtype(atype);
2316 done_inputrec_strings();
2317 output_env_done(oenv);