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50 #include <sys/types.h>
52 #include "gromacs/awh/read_params.h"
53 #include "gromacs/commandline/pargs.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/qmmm.h"
83 #include "gromacs/mdlib/sim_util.h"
84 #include "gromacs/mdrunutility/mdmodules.h"
85 #include "gromacs/mdtypes/inputrec.h"
86 #include "gromacs/mdtypes/md_enums.h"
87 #include "gromacs/mdtypes/nblist.h"
88 #include "gromacs/mdtypes/state.h"
89 #include "gromacs/pbcutil/boxutilities.h"
90 #include "gromacs/pbcutil/pbc.h"
91 #include "gromacs/pulling/pull.h"
92 #include "gromacs/random/seed.h"
93 #include "gromacs/topology/ifunc.h"
94 #include "gromacs/topology/mtop_util.h"
95 #include "gromacs/topology/symtab.h"
96 #include "gromacs/topology/topology.h"
97 #include "gromacs/trajectory/trajectoryframe.h"
98 #include "gromacs/utility/arraysize.h"
99 #include "gromacs/utility/cstringutil.h"
100 #include "gromacs/utility/exceptions.h"
101 #include "gromacs/utility/fatalerror.h"
102 #include "gromacs/utility/futil.h"
103 #include "gromacs/utility/gmxassert.h"
104 #include "gromacs/utility/smalloc.h"
105 #include "gromacs/utility/snprintf.h"
107 void MoleculeInformation::initMolInfo()
113 init_t_atoms(&atoms, 0, FALSE);
116 void MoleculeInformation::partialCleanUp()
122 void MoleculeInformation::fullCleanUp()
130 static int rm_interactions(int ifunc, gmx::ArrayRef<MoleculeInformation> mols)
133 /* For all the molecule types */
134 for (auto &mol : mols)
136 n += mol.plist[ifunc].nr;
137 mol.plist[ifunc].nr = 0;
142 static int check_atom_names(const char *fn1, const char *fn2,
143 gmx_mtop_t *mtop, const t_atoms *at)
145 int m, i, j, nmismatch;
147 #define MAXMISMATCH 20
149 if (mtop->natoms != at->nr)
151 gmx_incons("comparing atom names");
156 for (const gmx_molblock_t &molb : mtop->molblock)
158 tat = &mtop->moltype[molb.type].atoms;
159 for (m = 0; m < molb.nmol; m++)
161 for (j = 0; j < tat->nr; j++)
163 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
165 if (nmismatch < MAXMISMATCH)
168 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
169 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
171 else if (nmismatch == MAXMISMATCH)
173 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
185 static void check_eg_vs_cg(gmx_mtop_t *mtop)
187 int astart, m, cg, j, firstj;
188 unsigned char firsteg, eg;
191 /* Go through all the charge groups and make sure all their
192 * atoms are in the same energy group.
196 for (const gmx_molblock_t &molb : mtop->molblock)
198 molt = &mtop->moltype[molb.type];
199 for (m = 0; m < molb.nmol; m++)
201 for (cg = 0; cg < molt->cgs.nr; cg++)
203 /* Get the energy group of the first atom in this charge group */
204 firstj = astart + molt->cgs.index[cg];
205 firsteg = getGroupType(mtop->groups, egcENER, firstj);
206 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
208 eg = getGroupType(mtop->groups, egcENER, astart+j);
211 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
212 firstj+1, astart+j+1, cg+1, *molt->name);
216 astart += molt->atoms.nr;
221 static void check_cg_sizes(const char *topfn, const t_block *cgs, warninp *wi)
224 char warn_buf[STRLEN];
227 for (cg = 0; cg < cgs->nr; cg++)
229 maxsize = std::max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
232 if (maxsize > MAX_CHARGEGROUP_SIZE)
234 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
236 else if (maxsize > 10)
238 set_warning_line(wi, topfn, -1);
240 "The largest charge group contains %d atoms.\n"
241 "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"
242 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
243 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
245 warning_note(wi, warn_buf);
249 static void check_bonds_timestep(const gmx_mtop_t *mtop, double dt, warninp *wi)
251 /* This check is not intended to ensure accurate integration,
252 * rather it is to signal mistakes in the mdp settings.
253 * A common mistake is to forget to turn on constraints
254 * for MD after energy minimization with flexible bonds.
255 * This check can also detect too large time steps for flexible water
256 * models, but such errors will often be masked by the constraints
257 * mdp options, which turns flexible water into water with bond constraints,
258 * but without an angle constraint. Unfortunately such incorrect use
259 * of water models can not easily be detected without checking
260 * for specific model names.
262 * The stability limit of leap-frog or velocity verlet is 4.44 steps
263 * per oscillational period.
264 * But accurate bonds distributions are lost far before that limit.
265 * To allow relatively common schemes (although not common with Gromacs)
266 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
267 * we set the note limit to 10.
269 int min_steps_warn = 5;
270 int min_steps_note = 10;
272 int i, a1, a2, w_a1, w_a2, j;
273 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
274 bool bFound, bWater, bWarn;
275 char warn_buf[STRLEN];
277 /* Get the interaction parameters */
278 gmx::ArrayRef<const t_iparams> ip = mtop->ffparams.iparams;
280 twopi2 = gmx::square(2*M_PI);
282 limit2 = gmx::square(min_steps_note*dt);
287 const gmx_moltype_t *w_moltype = nullptr;
288 for (const gmx_moltype_t &moltype : mtop->moltype)
290 const t_atom *atom = moltype.atoms.atom;
291 const InteractionLists &ilist = moltype.ilist;
292 const InteractionList &ilc = ilist[F_CONSTR];
293 const InteractionList &ils = ilist[F_SETTLE];
294 for (ftype = 0; ftype < F_NRE; ftype++)
296 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
301 const InteractionList &ilb = ilist[ftype];
302 for (i = 0; i < ilb.size(); i += 3)
304 fc = ip[ilb.iatoms[i]].harmonic.krA;
305 re = ip[ilb.iatoms[i]].harmonic.rA;
306 if (ftype == F_G96BONDS)
308 /* Convert squared sqaure fc to harmonic fc */
311 a1 = ilb.iatoms[i+1];
312 a2 = ilb.iatoms[i+2];
315 if (fc > 0 && m1 > 0 && m2 > 0)
317 period2 = twopi2*m1*m2/((m1 + m2)*fc);
321 period2 = GMX_FLOAT_MAX;
325 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
326 fc, m1, m2, std::sqrt(period2));
328 if (period2 < limit2)
331 for (j = 0; j < ilc.size(); j += 3)
333 if ((ilc.iatoms[j+1] == a1 && ilc.iatoms[j+2] == a2) ||
334 (ilc.iatoms[j+1] == a2 && ilc.iatoms[j+2] == a1))
339 for (j = 0; j < ils.size(); j += 4)
341 if ((a1 == ils.iatoms[j+1] || a1 == ils.iatoms[j+2] || a1 == ils.iatoms[j+3]) &&
342 (a2 == ils.iatoms[j+1] || a2 == ils.iatoms[j+2] || a2 == ils.iatoms[j+3]))
348 (w_moltype == nullptr || period2 < w_period2))
350 w_moltype = &moltype;
360 if (w_moltype != nullptr)
362 bWarn = (w_period2 < gmx::square(min_steps_warn*dt));
363 /* A check that would recognize most water models */
364 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
365 w_moltype->atoms.nr <= 5);
366 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"
369 w_a1+1, *w_moltype->atoms.atomname[w_a1],
370 w_a2+1, *w_moltype->atoms.atomname[w_a2],
371 std::sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
373 "Maybe you asked for fexible water." :
374 "Maybe you forgot to change the constraints mdp option.");
377 warning(wi, warn_buf);
381 warning_note(wi, warn_buf);
386 static void check_vel(gmx_mtop_t *mtop, rvec v[])
388 for (const AtomProxy atomP : AtomRange(*mtop))
390 const t_atom &local = atomP.atom();
391 int i = atomP.globalAtomNumber();
392 if (local.ptype == eptShell ||
393 local.ptype == eptBond ||
394 local.ptype == eptVSite)
401 static void check_shells_inputrec(gmx_mtop_t *mtop,
406 char warn_buf[STRLEN];
408 for (const AtomProxy atomP : AtomRange(*mtop))
410 const t_atom &local = atomP.atom();
411 if (local.ptype == eptShell ||
412 local.ptype == eptBond)
417 if ((nshells > 0) && (ir->nstcalcenergy != 1))
419 set_warning_line(wi, "unknown", -1);
420 snprintf(warn_buf, STRLEN,
421 "There are %d shells, changing nstcalcenergy from %d to 1",
422 nshells, ir->nstcalcenergy);
423 ir->nstcalcenergy = 1;
424 warning(wi, warn_buf);
428 /* TODO Decide whether this function can be consolidated with
429 * gmx_mtop_ftype_count */
430 static int nint_ftype(gmx_mtop_t *mtop, gmx::ArrayRef<const MoleculeInformation> mi, int ftype)
433 for (const gmx_molblock_t &molb : mtop->molblock)
435 nint += molb.nmol*mi[molb.type].plist[ftype].nr;
441 /* This routine reorders the molecule type array
442 * in the order of use in the molblocks,
443 * unused molecule types are deleted.
445 static void renumber_moltypes(gmx_mtop_t *sys,
446 std::vector<MoleculeInformation> *molinfo)
449 std::vector<int> order;
450 for (gmx_molblock_t &molblock : sys->molblock)
452 const auto found = std::find_if(order.begin(), order.end(),
453 [&molblock](const auto &entry)
454 { return molblock.type == entry; });
455 if (found == order.end())
457 /* This type did not occur yet, add it */
458 order.push_back(molblock.type);
459 molblock.type = order.size() - 1;
463 molblock.type = std::distance(order.begin(), found);
467 /* We still need to reorder the molinfo structs */
468 std::vector<MoleculeInformation> minew(order.size());
470 for (auto &mi : *molinfo)
472 const auto found = std::find(order.begin(), order.end(), index);
473 if (found != order.end())
475 int pos = std::distance(order.begin(), found);
480 // Need to manually clean up memory ....
489 static void molinfo2mtop(gmx::ArrayRef<const MoleculeInformation> mi, gmx_mtop_t *mtop)
491 mtop->moltype.resize(mi.size());
493 for (const auto &mol : mi)
495 gmx_moltype_t &molt = mtop->moltype[pos];
496 molt.name = mol.name;
497 molt.atoms = mol.atoms;
498 /* ilists are copied later */
500 molt.excls = mol.excls;
506 new_status(const char *topfile, const char *topppfile, const char *confin,
507 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
508 bool bGenVel, bool bVerbose, t_state *state,
509 gpp_atomtype *atype, gmx_mtop_t *sys,
510 std::vector<MoleculeInformation> *mi,
511 std::unique_ptr<MoleculeInformation> *intermolecular_interactions,
513 int *comb, double *reppow, real *fudgeQQ,
517 std::vector<gmx_molblock_t> molblock;
518 int i, nrmols, nmismatch;
519 bool ffParametrizedWithHBondConstraints;
521 char warn_buf[STRLEN];
523 /* TOPOLOGY processing */
524 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
525 plist, comb, reppow, fudgeQQ,
526 atype, &nrmols, mi, intermolecular_interactions,
529 &ffParametrizedWithHBondConstraints,
532 sys->molblock.clear();
535 for (const gmx_molblock_t &molb : molblock)
537 if (!sys->molblock.empty() &&
538 molb.type == sys->molblock.back().type)
540 /* Merge consecutive blocks with the same molecule type */
541 sys->molblock.back().nmol += molb.nmol;
543 else if (molb.nmol > 0)
545 /* Add a new molblock to the topology */
546 sys->molblock.push_back(molb);
548 sys->natoms += molb.nmol*(*mi)[sys->molblock.back().type].atoms.nr;
550 if (sys->molblock.empty())
552 gmx_fatal(FARGS, "No molecules were defined in the system");
555 renumber_moltypes(sys, mi);
559 convert_harmonics(*mi, atype);
562 if (ir->eDisre == edrNone)
564 i = rm_interactions(F_DISRES, *mi);
567 set_warning_line(wi, "unknown", -1);
568 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
569 warning_note(wi, warn_buf);
574 i = rm_interactions(F_ORIRES, *mi);
577 set_warning_line(wi, "unknown", -1);
578 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
579 warning_note(wi, warn_buf);
583 /* Copy structures from msys to sys */
584 molinfo2mtop(*mi, sys);
586 gmx_mtop_finalize(sys);
588 /* Discourage using the, previously common, setup of applying constraints
589 * to all bonds with force fields that have been parametrized with H-bond
590 * constraints only. Do not print note with large timesteps or vsites.
592 if (opts->nshake == eshALLBONDS &&
593 ffParametrizedWithHBondConstraints &&
594 ir->delta_t < 0.0026 &&
595 gmx_mtop_ftype_count(sys, F_VSITE3FD) == 0)
597 set_warning_line(wi, "unknown", -1);
598 warning_note(wi, "You are using constraints on all bonds, whereas the forcefield "
599 "has been parametrized only with constraints involving hydrogen atoms. "
600 "We suggest using constraints = h-bonds instead, this will also improve performance.");
603 /* COORDINATE file processing */
606 fprintf(stderr, "processing coordinates...\n");
613 read_tps_conf(confin, conftop, nullptr, &x, &v, state->box, FALSE);
614 state->natoms = conftop->atoms.nr;
615 if (state->natoms != sys->natoms)
617 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
618 " does not match topology (%s, %d)",
619 confin, state->natoms, topfile, sys->natoms);
621 /* It would be nice to get rid of the copies below, but we don't know
622 * a priori if the number of atoms in confin matches what we expect.
624 state->flags |= (1 << estX);
627 state->flags |= (1 << estV);
629 state_change_natoms(state, state->natoms);
630 std::copy(x, x+state->natoms, state->x.data());
634 std::copy(v, v+state->natoms, state->v.data());
637 /* This call fixes the box shape for runs with pressure scaling */
638 set_box_rel(ir, state);
640 nmismatch = check_atom_names(topfile, confin, sys, &conftop->atoms);
646 sprintf(buf, "%d non-matching atom name%s\n"
647 "atom names from %s will be used\n"
648 "atom names from %s will be ignored\n",
649 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
653 /* If using the group scheme, make sure charge groups are made whole to avoid errors
654 * in calculating charge group size later on
656 if (ir->cutoff_scheme == ecutsGROUP && ir->ePBC != epbcNONE)
658 // Need temporary rvec for coordinates
659 do_pbc_first_mtop(nullptr, ir->ePBC, state->box, sys, state->x.rvec_array());
662 /* Do more checks, mostly related to constraints */
665 fprintf(stderr, "double-checking input for internal consistency...\n");
668 bool bHasNormalConstraints = 0 < (nint_ftype(sys, *mi, F_CONSTR) +
669 nint_ftype(sys, *mi, F_CONSTRNC));
670 bool bHasAnyConstraints = bHasNormalConstraints || 0 < nint_ftype(sys, *mi, F_SETTLE);
671 double_check(ir, state->box,
672 bHasNormalConstraints,
681 snew(mass, state->natoms);
682 for (const AtomProxy atomP : AtomRange(*sys))
684 const t_atom &local = atomP.atom();
685 int i = atomP.globalAtomNumber();
689 if (opts->seed == -1)
691 opts->seed = static_cast<int>(gmx::makeRandomSeed());
692 fprintf(stderr, "Setting gen_seed to %d\n", opts->seed);
694 state->flags |= (1 << estV);
695 maxwell_speed(opts->tempi, opts->seed, sys, state->v.rvec_array());
697 stop_cm(stdout, state->natoms, mass, state->x.rvec_array(), state->v.rvec_array());
702 static void copy_state(const char *slog, t_trxframe *fr,
703 bool bReadVel, t_state *state,
706 if (fr->not_ok & FRAME_NOT_OK)
708 gmx_fatal(FARGS, "Can not start from an incomplete frame");
712 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
716 std::copy(fr->x, fr->x+state->natoms, state->x.data());
721 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
723 std::copy(fr->v, fr->v+state->natoms, state->v.data());
727 copy_mat(fr->box, state->box);
730 *use_time = fr->time;
733 static void cont_status(const char *slog, const char *ener,
734 bool bNeedVel, bool bGenVel, real fr_time,
735 t_inputrec *ir, t_state *state,
737 const gmx_output_env_t *oenv)
738 /* If fr_time == -1 read the last frame available which is complete */
745 bReadVel = (bNeedVel && !bGenVel);
748 "Reading Coordinates%s and Box size from old trajectory\n",
749 bReadVel ? ", Velocities" : "");
752 fprintf(stderr, "Will read whole trajectory\n");
756 fprintf(stderr, "Will read till time %g\n", fr_time);
762 fprintf(stderr, "Velocities generated: "
763 "ignoring velocities in input trajectory\n");
765 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
769 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
775 "WARNING: Did not find a frame with velocities in file %s,\n"
776 " all velocities will be set to zero!\n\n", slog);
777 for (auto &vi : makeArrayRef(state->v))
782 /* Search for a frame without velocities */
784 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
788 state->natoms = fr.natoms;
790 if (sys->natoms != state->natoms)
792 gmx_fatal(FARGS, "Number of atoms in Topology "
793 "is not the same as in Trajectory");
795 copy_state(slog, &fr, bReadVel, state, &use_time);
797 /* Find the appropriate frame */
798 while ((fr_time == -1 || fr.time < fr_time) &&
799 read_next_frame(oenv, fp, &fr))
801 copy_state(slog, &fr, bReadVel, state, &use_time);
806 /* Set the relative box lengths for preserving the box shape.
807 * Note that this call can lead to differences in the last bit
808 * with respect to using gmx convert-tpr to create a [REF].tpx[ref] file.
810 set_box_rel(ir, state);
812 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
813 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
815 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
817 get_enx_state(ener, use_time, &sys->groups, ir, state);
818 preserve_box_shape(ir, state->box_rel, state->boxv);
822 static void read_posres(gmx_mtop_t *mtop,
823 gmx::ArrayRef<const MoleculeInformation> molinfo,
826 int rc_scaling, int ePBC,
836 int natoms, npbcdim = 0;
837 char warn_buf[STRLEN];
838 int a, i, ai, j, k, nat_molb;
842 read_tps_conf(fn, top, nullptr, &x, &v, box, FALSE);
843 natoms = top->atoms.nr;
846 if (natoms != mtop->natoms)
848 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);
849 warning(wi, warn_buf);
852 npbcdim = ePBC2npbcdim(ePBC);
854 if (rc_scaling != erscNO)
856 copy_mat(box, invbox);
857 for (j = npbcdim; j < DIM; j++)
859 clear_rvec(invbox[j]);
862 gmx::invertBoxMatrix(invbox, invbox);
865 /* Copy the reference coordinates to mtop */
869 snew(hadAtom, natoms);
870 for (gmx_molblock_t &molb : mtop->molblock)
872 nat_molb = molb.nmol*mtop->moltype[molb.type].atoms.nr;
873 const t_params *pr = &(molinfo[molb.type].plist[F_POSRES]);
874 const t_params *prfb = &(molinfo[molb.type].plist[F_FBPOSRES]);
875 if (pr->nr > 0 || prfb->nr > 0)
877 atom = mtop->moltype[molb.type].atoms.atom;
878 for (i = 0; (i < pr->nr); i++)
880 ai = pr->param[i].ai();
883 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
884 ai+1, *molinfo[molb.type].name, fn, natoms);
887 if (rc_scaling == erscCOM)
889 /* Determine the center of mass of the posres reference coordinates */
890 for (j = 0; j < npbcdim; j++)
892 sum[j] += atom[ai].m*x[a+ai][j];
894 totmass += atom[ai].m;
897 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
898 for (i = 0; (i < prfb->nr); i++)
900 ai = prfb->param[i].ai();
903 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
904 ai+1, *molinfo[molb.type].name, fn, natoms);
906 if (rc_scaling == erscCOM && !hadAtom[ai])
908 /* Determine the center of mass of the posres reference coordinates */
909 for (j = 0; j < npbcdim; j++)
911 sum[j] += atom[ai].m*x[a+ai][j];
913 totmass += atom[ai].m;
918 molb.posres_xA.resize(nat_molb);
919 for (i = 0; i < nat_molb; i++)
921 copy_rvec(x[a+i], molb.posres_xA[i]);
926 molb.posres_xB.resize(nat_molb);
927 for (i = 0; i < nat_molb; i++)
929 copy_rvec(x[a+i], molb.posres_xB[i]);
935 if (rc_scaling == erscCOM)
939 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
941 for (j = 0; j < npbcdim; j++)
943 com[j] = sum[j]/totmass;
945 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]);
948 if (rc_scaling != erscNO)
950 GMX_ASSERT(npbcdim <= DIM, "Only DIM dimensions can have PBC");
952 for (gmx_molblock_t &molb : mtop->molblock)
954 nat_molb = molb.nmol*mtop->moltype[molb.type].atoms.nr;
955 if (!molb.posres_xA.empty() || !molb.posres_xB.empty())
957 std::vector<gmx::RVec> &xp = (!bTopB ? molb.posres_xA : molb.posres_xB);
958 for (i = 0; i < nat_molb; i++)
960 for (j = 0; j < npbcdim; j++)
962 if (rc_scaling == erscALL)
964 /* Convert from Cartesian to crystal coordinates */
965 xp[i][j] *= invbox[j][j];
966 for (k = j+1; k < npbcdim; k++)
968 xp[i][j] += invbox[k][j]*xp[i][k];
971 else if (rc_scaling == erscCOM)
973 /* Subtract the center of mass */
981 if (rc_scaling == erscCOM)
983 /* Convert the COM from Cartesian to crystal coordinates */
984 for (j = 0; j < npbcdim; j++)
986 com[j] *= invbox[j][j];
987 for (k = j+1; k < npbcdim; k++)
989 com[j] += invbox[k][j]*com[k];
1000 static void gen_posres(gmx_mtop_t *mtop,
1001 gmx::ArrayRef<const MoleculeInformation> mi,
1002 const char *fnA, const char *fnB,
1003 int rc_scaling, int ePBC,
1004 rvec com, rvec comB,
1007 read_posres(mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
1008 /* It is safer to simply read the b-state posres rather than trying
1009 * to be smart and copy the positions.
1011 read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
1014 static void set_wall_atomtype(gpp_atomtype *at, t_gromppopts *opts,
1015 t_inputrec *ir, warninp *wi)
1018 char warn_buf[STRLEN];
1022 fprintf(stderr, "Searching the wall atom type(s)\n");
1024 for (i = 0; i < ir->nwall; i++)
1026 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i], at);
1027 if (ir->wall_atomtype[i] == NOTSET)
1029 sprintf(warn_buf, "Specified wall atom type %s is not defined", opts->wall_atomtype[i]);
1030 warning_error(wi, warn_buf);
1035 static int nrdf_internal(const t_atoms *atoms)
1040 for (i = 0; i < atoms->nr; i++)
1042 /* Vsite ptype might not be set here yet, so also check the mass */
1043 if ((atoms->atom[i].ptype == eptAtom ||
1044 atoms->atom[i].ptype == eptNucleus)
1045 && atoms->atom[i].m > 0)
1052 case 0: nrdf = 0; break;
1053 case 1: nrdf = 0; break;
1054 case 2: nrdf = 1; break;
1055 default: nrdf = nmass*3 - 6; break;
1062 spline1d( double dx,
1074 for (i = 1; i < n-1; i++)
1076 p = 0.5*y2[i-1]+2.0;
1078 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
1079 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
1084 for (i = n-2; i >= 0; i--)
1086 y2[i] = y2[i]*y2[i+1]+u[i];
1092 interpolate1d( double xmin,
1103 ix = static_cast<int>((x-xmin)/dx);
1105 a = (xmin+(ix+1)*dx-x)/dx;
1106 b = (x-xmin-ix*dx)/dx;
1108 *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;
1109 *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];
1114 setup_cmap (int grid_spacing,
1117 gmx_cmap_t * cmap_grid)
1119 int i, j, k, ii, jj, kk, idx;
1121 double dx, xmin, v, v1, v2, v12;
1124 std::vector<double> tmp_u(2*grid_spacing, 0.0);
1125 std::vector<double> tmp_u2(2*grid_spacing, 0.0);
1126 std::vector<double> tmp_yy(2*grid_spacing, 0.0);
1127 std::vector<double> tmp_y1(2*grid_spacing, 0.0);
1128 std::vector<double> tmp_t2(2*grid_spacing*2*grid_spacing, 0.0);
1129 std::vector<double> tmp_grid(2*grid_spacing*2*grid_spacing, 0.0);
1131 dx = 360.0/grid_spacing;
1132 xmin = -180.0-dx*grid_spacing/2;
1134 for (kk = 0; kk < nc; kk++)
1136 /* Compute an offset depending on which cmap we are using
1137 * Offset will be the map number multiplied with the
1138 * grid_spacing * grid_spacing * 2
1140 offset = kk * grid_spacing * grid_spacing * 2;
1142 for (i = 0; i < 2*grid_spacing; i++)
1144 ii = (i+grid_spacing-grid_spacing/2)%grid_spacing;
1146 for (j = 0; j < 2*grid_spacing; j++)
1148 jj = (j+grid_spacing-grid_spacing/2)%grid_spacing;
1149 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
1153 for (i = 0; i < 2*grid_spacing; i++)
1155 spline1d(dx, &(tmp_grid[2*grid_spacing*i]), 2*grid_spacing, tmp_u.data(), &(tmp_t2[2*grid_spacing*i]));
1158 for (i = grid_spacing/2; i < grid_spacing+grid_spacing/2; i++)
1160 ii = i-grid_spacing/2;
1163 for (j = grid_spacing/2; j < grid_spacing+grid_spacing/2; j++)
1165 jj = j-grid_spacing/2;
1168 for (k = 0; k < 2*grid_spacing; k++)
1170 interpolate1d(xmin, dx, &(tmp_grid[2*grid_spacing*k]),
1171 &(tmp_t2[2*grid_spacing*k]), psi, &tmp_yy[k], &tmp_y1[k]);
1174 spline1d(dx, tmp_yy.data(), 2*grid_spacing, tmp_u.data(), tmp_u2.data());
1175 interpolate1d(xmin, dx, tmp_yy.data(), tmp_u2.data(), phi, &v, &v1);
1176 spline1d(dx, tmp_y1.data(), 2*grid_spacing, tmp_u.data(), tmp_u2.data());
1177 interpolate1d(xmin, dx, tmp_y1.data(), tmp_u2.data(), phi, &v2, &v12);
1179 idx = ii*grid_spacing+jj;
1180 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1181 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1182 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1183 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1189 static void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1193 cmap_grid->grid_spacing = grid_spacing;
1194 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1196 cmap_grid->cmapdata.resize(ngrid);
1198 for (i = 0; i < ngrid; i++)
1200 cmap_grid->cmapdata[i].cmap.resize(4*nelem);
1205 static int count_constraints(const gmx_mtop_t *mtop,
1206 gmx::ArrayRef<const MoleculeInformation> mi,
1209 int count, count_mol, i;
1213 for (const gmx_molblock_t &molb : mtop->molblock)
1216 const t_params *plist = mi[molb.type].plist;
1218 for (i = 0; i < F_NRE; i++)
1222 count_mol += 3*plist[i].nr;
1224 else if (interaction_function[i].flags & IF_CONSTRAINT)
1226 count_mol += plist[i].nr;
1230 if (count_mol > nrdf_internal(&mi[molb.type].atoms))
1233 "Molecule type '%s' has %d constraints.\n"
1234 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1235 *mi[molb.type].name, count_mol,
1236 nrdf_internal(&mi[molb.type].atoms));
1239 count += molb.nmol*count_mol;
1245 static real calc_temp(const gmx_mtop_t *mtop,
1246 const t_inputrec *ir,
1250 for (const AtomProxy atomP : AtomRange(*mtop))
1252 const t_atom &local = atomP.atom();
1253 int i = atomP.globalAtomNumber();
1254 sum_mv2 += local.m*norm2(v[i]);
1258 for (int g = 0; g < ir->opts.ngtc; g++)
1260 nrdf += ir->opts.nrdf[g];
1263 return sum_mv2/(nrdf*BOLTZ);
1266 static real get_max_reference_temp(const t_inputrec *ir,
1275 for (i = 0; i < ir->opts.ngtc; i++)
1277 if (ir->opts.tau_t[i] < 0)
1283 ref_t = std::max(ref_t, ir->opts.ref_t[i]);
1291 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.",
1299 /* Checks if there are unbound atoms in moleculetype molt.
1300 * Prints a note for each unbound atoms and a warning if any is present.
1302 static void checkForUnboundAtoms(const gmx_moltype_t *molt,
1306 const t_atoms *atoms = &molt->atoms;
1310 /* Only one atom, there can't be unbound atoms */
1314 std::vector<int> count(atoms->nr, 0);
1316 for (int ftype = 0; ftype < F_NRE; ftype++)
1318 if (((interaction_function[ftype].flags & IF_BOND) && ftype != F_CONNBONDS) ||
1319 (interaction_function[ftype].flags & IF_CONSTRAINT) ||
1322 const InteractionList &il = molt->ilist[ftype];
1323 const int nral = NRAL(ftype);
1325 for (int i = 0; i < il.size(); i += 1 + nral)
1327 for (int j = 0; j < nral; j++)
1329 count[il.iatoms[i + 1 + j]]++;
1335 int numDanglingAtoms = 0;
1336 for (int a = 0; a < atoms->nr; a++)
1338 if (atoms->atom[a].ptype != eptVSite &&
1343 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",
1344 a + 1, *atoms->atomname[a], *molt->name);
1350 if (numDanglingAtoms > 0)
1353 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.",
1354 *molt->name, numDanglingAtoms);
1355 warning_note(wi, buf);
1359 /* Checks all moleculetypes for unbound atoms */
1360 static void checkForUnboundAtoms(const gmx_mtop_t *mtop,
1364 for (const gmx_moltype_t &molt : mtop->moltype)
1366 checkForUnboundAtoms(&molt, bVerbose, wi);
1370 /*! \brief Checks if there are decoupled modes in moleculetype \p molt.
1372 * The specific decoupled modes this routine check for are angle modes
1373 * where the two bonds are constrained and the atoms a both ends are only
1374 * involved in a single constraint; the mass of the two atoms needs to
1375 * differ by more than \p massFactorThreshold.
1377 static bool haveDecoupledModeInMol(const gmx_moltype_t &molt,
1378 gmx::ArrayRef<const t_iparams> iparams,
1379 real massFactorThreshold)
1381 if (molt.ilist[F_CONSTR].size() == 0 &&
1382 molt.ilist[F_CONSTRNC].size() == 0)
1387 const t_atom * atom = molt.atoms.atom;
1389 t_blocka atomToConstraints =
1390 gmx::make_at2con(molt, iparams,
1391 gmx::FlexibleConstraintTreatment::Exclude);
1393 bool haveDecoupledMode = false;
1394 for (int ftype = 0; ftype < F_NRE; ftype++)
1396 if (interaction_function[ftype].flags & IF_ATYPE)
1398 const int nral = NRAL(ftype);
1399 const InteractionList &il = molt.ilist[ftype];
1400 for (int i = 0; i < il.size(); i += 1 + nral)
1402 /* Here we check for the mass difference between the atoms
1403 * at both ends of the angle, that the atoms at the ends have
1404 * 1 contraint and the atom in the middle at least 3; we check
1405 * that the 3 atoms are linked by constraints below.
1406 * We check for at least three constraints for the middle atom,
1407 * since with only the two bonds in the angle, we have 3-atom
1408 * molecule, which has much more thermal exhange in this single
1409 * angle mode than molecules with more atoms.
1410 * Note that this check also catches molecules where more atoms
1411 * are connected to one or more atoms in the angle, but by
1412 * bond potentials instead of angles. But such cases will not
1413 * occur in "normal" molecules and it doesn't hurt running
1414 * those with higher accuracy settings as well.
1416 int a0 = il.iatoms[1 + i];
1417 int a1 = il.iatoms[1 + i + 1];
1418 int a2 = il.iatoms[1 + i + 2];
1419 if ((atom[a0].m > atom[a2].m*massFactorThreshold ||
1420 atom[a2].m > atom[a0].m*massFactorThreshold) &&
1421 atomToConstraints.index[a0 + 1] - atomToConstraints.index[a0] == 1 &&
1422 atomToConstraints.index[a2 + 1] - atomToConstraints.index[a2] == 1 &&
1423 atomToConstraints.index[a1 + 1] - atomToConstraints.index[a1] >= 3)
1425 int constraint0 = atomToConstraints.a[atomToConstraints.index[a0]];
1426 int constraint2 = atomToConstraints.a[atomToConstraints.index[a2]];
1428 bool foundAtom0 = false;
1429 bool foundAtom2 = false;
1430 for (int conIndex = atomToConstraints.index[a1]; conIndex < atomToConstraints.index[a1 + 1]; conIndex++)
1432 if (atomToConstraints.a[conIndex] == constraint0)
1436 if (atomToConstraints.a[conIndex] == constraint2)
1441 if (foundAtom0 && foundAtom2)
1443 haveDecoupledMode = true;
1450 done_blocka(&atomToConstraints);
1452 return haveDecoupledMode;
1455 /*! \brief Checks if the Verlet buffer and constraint accuracy is sufficient for decoupled dynamic modes.
1457 * When decoupled modes are present and the accuray in insufficient,
1458 * this routine issues a warning if the accuracy is insufficient.
1460 static void checkDecoupledModeAccuracy(const gmx_mtop_t *mtop,
1461 const t_inputrec *ir,
1464 /* We only have issues with decoupled modes with normal MD.
1465 * With stochastic dynamics equipartitioning is enforced strongly.
1472 /* When atoms of very different mass are involved in an angle potential
1473 * and both bonds in the angle are constrained, the dynamic modes in such
1474 * angles have very different periods and significant energy exchange
1475 * takes several nanoseconds. Thus even a small amount of error in
1476 * different algorithms can lead to violation of equipartitioning.
1477 * The parameters below are mainly based on an all-atom chloroform model
1478 * with all bonds constrained. Equipartitioning is off by more than 1%
1479 * (need to run 5-10 ns) when the difference in mass between H and Cl
1480 * is more than a factor 13 and the accuracy is less than the thresholds
1481 * given below. This has been verified on some other molecules.
1483 * Note that the buffer and shake parameters have unit length and
1484 * energy/time, respectively, so they will "only" work correctly
1485 * for atomistic force fields using MD units.
1487 const real massFactorThreshold = 13.0;
1488 const real bufferToleranceThreshold = 1e-4;
1489 const int lincsIterationThreshold = 2;
1490 const int lincsOrderThreshold = 4;
1491 const real shakeToleranceThreshold = 0.005*ir->delta_t;
1493 bool lincsWithSufficientTolerance = (ir->eConstrAlg == econtLINCS && ir->nLincsIter >= lincsIterationThreshold && ir->nProjOrder >= lincsOrderThreshold);
1494 bool shakeWithSufficientTolerance = (ir->eConstrAlg == econtSHAKE && ir->shake_tol <= 1.1*shakeToleranceThreshold);
1495 if (ir->cutoff_scheme == ecutsVERLET &&
1496 ir->verletbuf_tol <= 1.1*bufferToleranceThreshold &&
1497 (lincsWithSufficientTolerance || shakeWithSufficientTolerance))
1502 bool haveDecoupledMode = false;
1503 for (const gmx_moltype_t &molt : mtop->moltype)
1505 if (haveDecoupledModeInMol(molt, mtop->ffparams.iparams,
1506 massFactorThreshold))
1508 haveDecoupledMode = true;
1512 if (haveDecoupledMode)
1514 std::string message = gmx::formatString(
1515 "There are atoms at both ends of an angle, connected by constraints "
1516 "and with masses that differ by more than a factor of %g. This means "
1517 "that there are likely dynamic modes that are only very weakly coupled.",
1518 massFactorThreshold);
1519 if (ir->cutoff_scheme == ecutsVERLET)
1521 message += gmx::formatString(
1522 " To ensure good equipartitioning, you need to either not use "
1523 "constraints on all bonds (but, if possible, only on bonds involving "
1524 "hydrogens) or use integrator = %s or decrease one or more tolerances: "
1525 "verlet-buffer-tolerance <= %g, LINCS iterations >= %d, LINCS order "
1526 ">= %d or SHAKE tolerance <= %g",
1528 bufferToleranceThreshold,
1529 lincsIterationThreshold, lincsOrderThreshold,
1530 shakeToleranceThreshold);
1534 message += gmx::formatString(
1535 " To ensure good equipartitioning, we suggest to switch to the %s "
1536 "cutoff-scheme, since that allows for better control over the Verlet "
1537 "buffer size and thus over the energy drift.",
1538 ecutscheme_names[ecutsVERLET]);
1540 warning(wi, message);
1544 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1552 char warn_buf[STRLEN];
1554 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1556 /* Calculate the buffer size for simple atom vs atoms list */
1557 VerletbufListSetup listSetup1x1;
1558 listSetup1x1.cluster_size_i = 1;
1559 listSetup1x1.cluster_size_j = 1;
1560 calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
1561 buffer_temp, &listSetup1x1,
1562 &n_nonlin_vsite, &rlist_1x1);
1564 /* Set the pair-list buffer size in ir */
1565 VerletbufListSetup listSetup4x4 =
1566 verletbufGetSafeListSetup(ListSetupType::CpuNoSimd);
1567 calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
1568 buffer_temp, &listSetup4x4,
1569 &n_nonlin_vsite, &ir->rlist);
1571 if (n_nonlin_vsite > 0)
1573 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);
1574 warning_note(wi, warn_buf);
1577 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1578 1, 1, rlist_1x1, rlist_1x1-std::max(ir->rvdw, ir->rcoulomb));
1580 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1581 listSetup4x4.cluster_size_i, listSetup4x4.cluster_size_j,
1582 ir->rlist, ir->rlist-std::max(ir->rvdw, ir->rcoulomb));
1584 printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
1586 if (gmx::square(ir->rlist) >= max_cutoff2(ir->ePBC, box))
1588 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)));
1592 int gmx_grompp(int argc, char *argv[])
1594 const char *desc[] = {
1595 "[THISMODULE] (the gromacs preprocessor)",
1596 "reads a molecular topology file, checks the validity of the",
1597 "file, expands the topology from a molecular description to an atomic",
1598 "description. The topology file contains information about",
1599 "molecule types and the number of molecules, the preprocessor",
1600 "copies each molecule as needed. ",
1601 "There is no limitation on the number of molecule types. ",
1602 "Bonds and bond-angles can be converted into constraints, separately",
1603 "for hydrogens and heavy atoms.",
1604 "Then a coordinate file is read and velocities can be generated",
1605 "from a Maxwellian distribution if requested.",
1606 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1607 "(eg. number of MD steps, time step, cut-off), and others such as",
1608 "NEMD parameters, which are corrected so that the net acceleration",
1610 "Eventually a binary file is produced that can serve as the sole input",
1611 "file for the MD program.[PAR]",
1613 "[THISMODULE] uses the atom names from the topology file. The atom names",
1614 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1615 "warnings when they do not match the atom names in the topology.",
1616 "Note that the atom names are irrelevant for the simulation as",
1617 "only the atom types are used for generating interaction parameters.[PAR]",
1619 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1620 "etc. The preprocessor supports the following keywords::",
1623 " #ifndef VARIABLE",
1626 " #define VARIABLE",
1628 " #include \"filename\"",
1629 " #include <filename>",
1631 "The functioning of these statements in your topology may be modulated by",
1632 "using the following two flags in your [REF].mdp[ref] file::",
1634 " define = -DVARIABLE1 -DVARIABLE2",
1635 " include = -I/home/john/doe",
1637 "For further information a C-programming textbook may help you out.",
1638 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1639 "topology file written out so that you can verify its contents.[PAR]",
1641 "When using position restraints, a file with restraint coordinates",
1642 "must be supplied with [TT]-r[tt] (can be the same file as supplied",
1643 "for [TT]-c[tt]). For free energy calculations, separate reference",
1644 "coordinates for the B topology can be supplied with [TT]-rb[tt],",
1645 "otherwise they will be equal to those of the A topology.[PAR]",
1647 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1648 "The last frame with coordinates and velocities will be read,",
1649 "unless the [TT]-time[tt] option is used. Only if this information",
1650 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1651 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1652 "in your [REF].mdp[ref] file. An energy file can be supplied with",
1653 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1656 "[THISMODULE] can be used to restart simulations (preserving",
1657 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1658 "However, for simply changing the number of run steps to extend",
1659 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1660 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1661 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1662 "like output frequency, then supplying the checkpoint file to",
1663 "[THISMODULE] with [TT]-t[tt] along with a new [REF].mdp[ref] file",
1664 "with [TT]-f[tt] is the recommended procedure. Actually preserving",
1665 "the ensemble (if possible) still requires passing the checkpoint",
1666 "file to [gmx-mdrun] [TT]-cpi[tt].[PAR]",
1668 "By default, all bonded interactions which have constant energy due to",
1669 "virtual site constructions will be removed. If this constant energy is",
1670 "not zero, this will result in a shift in the total energy. All bonded",
1671 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1672 "all constraints for distances which will be constant anyway because",
1673 "of virtual site constructions will be removed. If any constraints remain",
1674 "which involve virtual sites, a fatal error will result.[PAR]",
1676 "To verify your run input file, please take note of all warnings",
1677 "on the screen, and correct where necessary. Do also look at the contents",
1678 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1679 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1680 "with the [TT]-debug[tt] option which will give you more information",
1681 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1682 "can see the contents of the run input file with the [gmx-dump]",
1683 "program. [gmx-check] can be used to compare the contents of two",
1684 "run input files.[PAR]",
1686 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1687 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1688 "harmless, but usually they are not. The user is advised to carefully",
1689 "interpret the output messages before attempting to bypass them with",
1693 std::vector<MoleculeInformation> mi;
1694 std::unique_ptr<MoleculeInformation> intermolecular_interactions;
1695 gpp_atomtype *atype;
1700 const char *mdparin;
1702 bool bNeedVel, bGenVel;
1703 gmx_bool have_atomnumber;
1704 gmx_output_env_t *oenv;
1705 gmx_bool bVerbose = FALSE;
1707 char warn_buf[STRLEN];
1710 { efMDP, nullptr, nullptr, ffREAD },
1711 { efMDP, "-po", "mdout", ffWRITE },
1712 { efSTX, "-c", nullptr, ffREAD },
1713 { efSTX, "-r", "restraint", ffOPTRD },
1714 { efSTX, "-rb", "restraint", ffOPTRD },
1715 { efNDX, nullptr, nullptr, ffOPTRD },
1716 { efTOP, nullptr, nullptr, ffREAD },
1717 { efTOP, "-pp", "processed", ffOPTWR },
1718 { efTPR, "-o", nullptr, ffWRITE },
1719 { efTRN, "-t", nullptr, ffOPTRD },
1720 { efEDR, "-e", nullptr, ffOPTRD },
1721 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1722 { efGRO, "-imd", "imdgroup", ffOPTWR },
1723 { efTRN, "-ref", "rotref", ffOPTRW }
1725 #define NFILE asize(fnm)
1727 /* Command line options */
1728 gmx_bool bRenum = TRUE;
1729 gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1733 { "-v", FALSE, etBOOL, {&bVerbose},
1734 "Be loud and noisy" },
1735 { "-time", FALSE, etREAL, {&fr_time},
1736 "Take frame at or first after this time." },
1737 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1738 "Remove constant bonded interactions with virtual sites" },
1739 { "-maxwarn", FALSE, etINT, {&maxwarn},
1740 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1741 { "-zero", FALSE, etBOOL, {&bZero},
1742 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1743 { "-renum", FALSE, etBOOL, {&bRenum},
1744 "Renumber atomtypes and minimize number of atomtypes" }
1747 /* Parse the command line */
1748 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1749 asize(desc), desc, 0, nullptr, &oenv))
1754 /* Initiate some variables */
1755 gmx::MDModules mdModules;
1756 t_inputrec irInstance;
1757 t_inputrec *ir = &irInstance;
1759 snew(opts->include, STRLEN);
1760 snew(opts->define, STRLEN);
1762 wi = init_warning(TRUE, maxwarn);
1764 /* PARAMETER file processing */
1765 mdparin = opt2fn("-f", NFILE, fnm);
1766 set_warning_line(wi, mdparin, -1);
1769 get_ir(mdparin, opt2fn("-po", NFILE, fnm), &mdModules, ir, opts, WriteMdpHeader::yes, wi);
1771 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
1775 fprintf(stderr, "checking input for internal consistency...\n");
1777 check_ir(mdparin, ir, opts, wi);
1779 if (ir->ld_seed == -1)
1781 ir->ld_seed = static_cast<int>(gmx::makeRandomSeed());
1782 fprintf(stderr, "Setting the LD random seed to %" PRId64 "\n", ir->ld_seed);
1785 if (ir->expandedvals->lmc_seed == -1)
1787 ir->expandedvals->lmc_seed = static_cast<int>(gmx::makeRandomSeed());
1788 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1791 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1792 bGenVel = (bNeedVel && opts->bGenVel);
1793 if (bGenVel && ir->bContinuation)
1796 "Generating velocities is inconsistent with attempting "
1797 "to continue a previous run. Choose only one of "
1798 "gen-vel = yes and continuation = yes.");
1799 warning_error(wi, warn_buf);
1805 atype = init_atomtype();
1808 pr_symtab(debug, 0, "Just opened", &sys.symtab);
1811 const char *fn = ftp2fn(efTOP, NFILE, fnm);
1812 if (!gmx_fexist(fn))
1814 gmx_fatal(FARGS, "%s does not exist", fn);
1818 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1819 opts, ir, bZero, bGenVel, bVerbose, &state,
1820 atype, &sys, &mi, &intermolecular_interactions,
1821 plist, &comb, &reppow, &fudgeQQ,
1827 pr_symtab(debug, 0, "After new_status", &sys.symtab);
1831 /* set parameters for virtual site construction (not for vsiten) */
1832 for (size_t mt = 0; mt < sys.moltype.size(); mt++)
1835 set_vsites(bVerbose, &sys.moltype[mt].atoms, atype, mi[mt].plist);
1837 /* now throw away all obsolete bonds, angles and dihedrals: */
1838 /* note: constraints are ALWAYS removed */
1841 for (size_t mt = 0; mt < sys.moltype.size(); mt++)
1843 clean_vsite_bondeds(mi[mt].plist, sys.moltype[mt].atoms.nr, bRmVSBds);
1847 if (ir->cutoff_scheme == ecutsVERLET)
1849 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1850 ecutscheme_names[ir->cutoff_scheme]);
1852 /* Remove all charge groups */
1853 gmx_mtop_remove_chargegroups(&sys);
1856 if ((count_constraints(&sys, mi, wi) != 0) && (ir->eConstrAlg == econtSHAKE))
1858 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1860 sprintf(warn_buf, "Can not do %s with %s, use %s",
1861 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1862 warning_error(wi, warn_buf);
1864 if (ir->bPeriodicMols)
1866 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1867 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1868 warning_error(wi, warn_buf);
1872 if (EI_SD (ir->eI) && ir->etc != etcNO)
1874 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1877 /* If we are doing QM/MM, check that we got the atom numbers */
1878 have_atomnumber = TRUE;
1879 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1881 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1883 if (!have_atomnumber && ir->bQMMM)
1887 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1888 "field you are using does not contain atom numbers fields. This is an\n"
1889 "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
1890 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1891 "an integer just before the mass column in ffXXXnb.itp.\n"
1892 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1895 /* Check for errors in the input now, since they might cause problems
1896 * during processing further down.
1898 check_warning_error(wi, FARGS);
1900 if (nint_ftype(&sys, mi, F_POSRES) > 0 ||
1901 nint_ftype(&sys, mi, F_FBPOSRES) > 0)
1903 if (ir->epc == epcPARRINELLORAHMAN || ir->epc == epcMTTK)
1905 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.",
1906 EPCOUPLTYPE(ir->epc), EPCOUPLTYPE(epcBERENDSEN));
1907 warning_note(wi, warn_buf);
1910 const char *fn = opt2fn("-r", NFILE, fnm);
1913 if (!gmx_fexist(fn))
1916 "Cannot find position restraint file %s (option -r).\n"
1917 "From GROMACS-2018, you need to specify the position restraint "
1918 "coordinate files explicitly to avoid mistakes, although you can "
1919 "still use the same file as you specify for the -c option.", fn);
1922 if (opt2bSet("-rb", NFILE, fnm))
1924 fnB = opt2fn("-rb", NFILE, fnm);
1925 if (!gmx_fexist(fnB))
1928 "Cannot find B-state position restraint file %s (option -rb).\n"
1929 "From GROMACS-2018, you need to specify the position restraint "
1930 "coordinate files explicitly to avoid mistakes, although you can "
1931 "still use the same file as you specify for the -c option.", fn);
1941 fprintf(stderr, "Reading position restraint coords from %s", fn);
1942 if (strcmp(fn, fnB) == 0)
1944 fprintf(stderr, "\n");
1948 fprintf(stderr, " and %s\n", fnB);
1951 gen_posres(&sys, mi, fn, fnB,
1952 ir->refcoord_scaling, ir->ePBC,
1953 ir->posres_com, ir->posres_comB,
1957 /* If we are using CMAP, setup the pre-interpolation grid */
1958 if (plist[F_CMAP].ncmap > 0)
1960 init_cmap_grid(&sys.ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
1961 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys.ffparams.cmap_grid);
1964 set_wall_atomtype(atype, opts, ir, wi);
1967 renum_atype(plist, &sys, ir->wall_atomtype, atype, bVerbose);
1968 get_atomtype_ntypes(atype);
1971 if (ir->implicit_solvent)
1973 gmx_fatal(FARGS, "Implicit solvation is no longer supported");
1976 /* PELA: Copy the atomtype data to the topology atomtype list */
1977 copy_atomtype_atomtypes(atype, &(sys.atomtypes));
1981 pr_symtab(debug, 0, "After renum_atype", &sys.symtab);
1986 fprintf(stderr, "converting bonded parameters...\n");
1989 ntype = get_atomtype_ntypes(atype);
1990 convert_params(ntype, plist, mi, intermolecular_interactions.get(),
1991 comb, reppow, fudgeQQ, &sys);
1995 pr_symtab(debug, 0, "After convert_params", &sys.symtab);
1998 /* set ptype to VSite for virtual sites */
1999 for (gmx_moltype_t &moltype : sys.moltype)
2001 set_vsites_ptype(FALSE, &moltype);
2005 pr_symtab(debug, 0, "After virtual sites", &sys.symtab);
2007 /* Check velocity for virtual sites and shells */
2010 check_vel(&sys, state.v.rvec_array());
2013 /* check for shells and inpurecs */
2014 check_shells_inputrec(&sys, ir, wi);
2017 check_mol(&sys, wi);
2019 checkForUnboundAtoms(&sys, bVerbose, wi);
2021 for (const gmx_moltype_t &moltype : sys.moltype)
2023 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &moltype.cgs, wi);
2026 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
2028 check_bonds_timestep(&sys, ir->delta_t, wi);
2031 checkDecoupledModeAccuracy(&sys, ir, wi);
2033 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
2035 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.");
2038 check_warning_error(wi, FARGS);
2042 fprintf(stderr, "initialising group options...\n");
2044 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
2048 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0)
2050 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
2054 if (EI_MD(ir->eI) && ir->etc == etcNO)
2058 buffer_temp = opts->tempi;
2062 buffer_temp = calc_temp(&sys, ir, state.v.rvec_array());
2064 if (buffer_temp > 0)
2066 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
2067 warning_note(wi, warn_buf);
2071 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
2072 gmx::roundToInt(verlet_buffer_ratio_NVE_T0*100));
2073 warning_note(wi, warn_buf);
2078 buffer_temp = get_max_reference_temp(ir, wi);
2081 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
2083 /* NVE with initial T=0: we add a fixed ratio to rlist.
2084 * Since we don't actually use verletbuf_tol, we set it to -1
2085 * so it can't be misused later.
2087 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
2088 ir->verletbuf_tol = -1;
2092 /* We warn for NVE simulations with a drift tolerance that
2093 * might result in a 1(.1)% drift over the total run-time.
2094 * Note that we can't warn when nsteps=0, since we don't
2095 * know how many steps the user intends to run.
2097 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
2100 const real driftTolerance = 0.01;
2101 /* We use 2 DOF per atom = 2kT pot+kin energy,
2102 * to be on the safe side with constraints.
2104 const real totalEnergyDriftPerAtomPerPicosecond = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
2106 if (ir->verletbuf_tol > 1.1*driftTolerance*totalEnergyDriftPerAtomPerPicosecond)
2108 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.",
2109 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
2110 gmx::roundToInt(ir->verletbuf_tol/totalEnergyDriftPerAtomPerPicosecond*100),
2111 gmx::roundToInt(100*driftTolerance),
2112 driftTolerance*totalEnergyDriftPerAtomPerPicosecond);
2113 warning_note(wi, warn_buf);
2117 set_verlet_buffer(&sys, ir, buffer_temp, state.box, wi);
2122 /* Init the temperature coupling state */
2123 init_gtc_state(&state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
2127 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
2129 check_eg_vs_cg(&sys);
2133 pr_symtab(debug, 0, "After index", &sys.symtab);
2136 triple_check(mdparin, ir, &sys, wi);
2137 close_symtab(&sys.symtab);
2140 pr_symtab(debug, 0, "After close", &sys.symtab);
2143 /* make exclusions between QM atoms and remove charges if needed */
2146 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
2148 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
2152 generate_qmexcl(&sys, ir, wi, GmxQmmmMode::GMX_QMMM_ORIGINAL);
2154 if (ir->QMMMscheme != eQMMMschemeoniom)
2156 std::vector<int> qmmmAtoms = qmmmAtomIndices(*ir, sys);
2157 removeQmmmAtomCharges(&sys, qmmmAtoms);
2161 if (ir->eI == eiMimic)
2163 generate_qmexcl(&sys, ir, wi, GmxQmmmMode::GMX_QMMM_MIMIC);
2166 if (ftp2bSet(efTRN, NFILE, fnm))
2170 fprintf(stderr, "getting data from old trajectory ...\n");
2172 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
2173 bNeedVel, bGenVel, fr_time, ir, &state, &sys, oenv);
2176 if (ir->ePBC == epbcXY && ir->nwall != 2)
2178 clear_rvec(state.box[ZZ]);
2181 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
2183 set_warning_line(wi, mdparin, -1);
2184 check_chargegroup_radii(&sys, ir, state.x.rvec_array(), wi);
2187 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
2189 /* Calculate the optimal grid dimensions */
2191 EwaldBoxZScaler boxScaler(*ir);
2192 boxScaler.scaleBox(state.box, scaledBox);
2194 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
2196 /* Mark fourier_spacing as not used */
2197 ir->fourier_spacing = 0;
2199 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
2201 set_warning_line(wi, mdparin, -1);
2202 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
2204 const int minGridSize = minimalPmeGridSize(ir->pme_order);
2205 calcFftGrid(stdout, scaledBox, ir->fourier_spacing, minGridSize,
2206 &(ir->nkx), &(ir->nky), &(ir->nkz));
2207 if (ir->nkx < minGridSize ||
2208 ir->nky < minGridSize ||
2209 ir->nkz < minGridSize)
2211 warning_error(wi, "The PME grid size should be >= 2*(pme-order - 1); either manually increase the grid size or decrease pme-order");
2215 /* MRS: eventually figure out better logic for initializing the fep
2216 values that makes declaring the lambda and declaring the state not
2217 potentially conflict if not handled correctly. */
2218 if (ir->efep != efepNO)
2220 state.fep_state = ir->fepvals->init_fep_state;
2221 for (i = 0; i < efptNR; i++)
2223 /* init_lambda trumps state definitions*/
2224 if (ir->fepvals->init_lambda >= 0)
2226 state.lambda[i] = ir->fepvals->init_lambda;
2230 if (ir->fepvals->all_lambda[i] == nullptr)
2232 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2236 state.lambda[i] = ir->fepvals->all_lambda[i][state.fep_state];
2242 pull_t *pull = nullptr;
2246 pull = set_pull_init(ir, &sys, state.x.rvec_array(), state.box, state.lambda[efptMASS], wi);
2249 /* Modules that supply external potential for pull coordinates
2250 * should register those potentials here. finish_pull() will check
2251 * that providers have been registerd for all external potentials.
2256 setStateDependentAwhParams(ir->awhParams, ir->pull, pull,
2257 state.box, ir->ePBC, &ir->opts, wi);
2267 set_reference_positions(ir->rot, state.x.rvec_array(), state.box,
2268 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2272 /* reset_multinr(sys); */
2274 if (EEL_PME(ir->coulombtype))
2276 float ratio = pme_load_estimate(&sys, ir, state.box);
2277 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2278 /* With free energy we might need to do PME both for the A and B state
2279 * charges. This will double the cost, but the optimal performance will
2280 * then probably be at a slightly larger cut-off and grid spacing.
2282 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2283 (ir->efep != efepNO && ratio > 2.0/3.0))
2286 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2287 "and for highly parallel simulations between 0.25 and 0.33,\n"
2288 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2289 if (ir->efep != efepNO)
2292 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2298 char warn_buf[STRLEN];
2299 double cio = compute_io(ir, sys.natoms, &sys.groups, F_NRE, 1);
2300 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2303 set_warning_line(wi, mdparin, -1);
2304 warning_note(wi, warn_buf);
2308 printf("%s\n", warn_buf);
2314 fprintf(stderr, "writing run input file...\n");
2317 done_warning(wi, FARGS);
2318 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, &state, &sys);
2320 /* Output IMD group, if bIMD is TRUE */
2321 write_IMDgroup_to_file(ir->bIMD, ir, &state, &sys, NFILE, fnm);
2323 sfree(opts->define);
2324 sfree(opts->include);
2328 for (auto &mol : mi)
2330 // Some of the contents of molinfo have been stolen, so
2331 // fullCleanUp can't be called.
2332 mol.partialCleanUp();
2334 done_atomtype(atype);
2335 done_inputrec_strings();
2336 output_env_done(oenv);