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49 #include <sys/types.h>
51 #include "gromacs/awh/read-params.h"
52 #include "gromacs/commandline/pargs.h"
53 #include "gromacs/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/genborn.h"
81 #include "gromacs/mdlib/perf_est.h"
82 #include "gromacs/mdlib/sim_util.h"
83 #include "gromacs/mdrunutility/mdmodules.h"
84 #include "gromacs/mdtypes/inputrec.h"
85 #include "gromacs/mdtypes/md_enums.h"
86 #include "gromacs/mdtypes/nblist.h"
87 #include "gromacs/mdtypes/state.h"
88 #include "gromacs/pbcutil/boxutilities.h"
89 #include "gromacs/pbcutil/pbc.h"
90 #include "gromacs/pulling/pull.h"
91 #include "gromacs/random/seed.h"
92 #include "gromacs/topology/ifunc.h"
93 #include "gromacs/topology/mtop_util.h"
94 #include "gromacs/topology/symtab.h"
95 #include "gromacs/topology/topology.h"
96 #include "gromacs/trajectory/trajectoryframe.h"
97 #include "gromacs/utility/arraysize.h"
98 #include "gromacs/utility/cstringutil.h"
99 #include "gromacs/utility/exceptions.h"
100 #include "gromacs/utility/fatalerror.h"
101 #include "gromacs/utility/futil.h"
102 #include "gromacs/utility/gmxassert.h"
103 #include "gromacs/utility/smalloc.h"
104 #include "gromacs/utility/snprintf.h"
106 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
111 /* For all the molecule types */
112 for (i = 0; i < nrmols; i++)
114 n += mols[i].plist[ifunc].nr;
115 mols[i].plist[ifunc].nr = 0;
120 static int check_atom_names(const char *fn1, const char *fn2,
121 gmx_mtop_t *mtop, const t_atoms *at)
123 int mb, m, i, j, nmismatch;
125 #define MAXMISMATCH 20
127 if (mtop->natoms != at->nr)
129 gmx_incons("comparing atom names");
134 for (mb = 0; mb < mtop->nmolblock; mb++)
136 tat = &mtop->moltype[mtop->molblock[mb].type].atoms;
137 for (m = 0; m < mtop->molblock[mb].nmol; m++)
139 for (j = 0; j < tat->nr; j++)
141 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
143 if (nmismatch < MAXMISMATCH)
146 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
147 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
149 else if (nmismatch == MAXMISMATCH)
151 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
163 static void check_eg_vs_cg(gmx_mtop_t *mtop)
165 int astart, mb, m, cg, j, firstj;
166 unsigned char firsteg, eg;
169 /* Go through all the charge groups and make sure all their
170 * atoms are in the same energy group.
174 for (mb = 0; mb < mtop->nmolblock; mb++)
176 molt = &mtop->moltype[mtop->molblock[mb].type];
177 for (m = 0; m < mtop->molblock[mb].nmol; m++)
179 for (cg = 0; cg < molt->cgs.nr; cg++)
181 /* Get the energy group of the first atom in this charge group */
182 firstj = astart + molt->cgs.index[cg];
183 firsteg = ggrpnr(&mtop->groups, egcENER, firstj);
184 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
186 eg = ggrpnr(&mtop->groups, egcENER, astart+j);
189 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
190 firstj+1, astart+j+1, cg+1, *molt->name);
194 astart += molt->atoms.nr;
199 static void check_cg_sizes(const char *topfn, t_block *cgs, warninp_t wi)
202 char warn_buf[STRLEN];
205 for (cg = 0; cg < cgs->nr; cg++)
207 maxsize = std::max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
210 if (maxsize > MAX_CHARGEGROUP_SIZE)
212 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
214 else if (maxsize > 10)
216 set_warning_line(wi, topfn, -1);
218 "The largest charge group contains %d atoms.\n"
219 "Since atoms only see each other when the centers of geometry of the charge groups they belong to are within the cut-off distance, too large charge groups can lead to serious cut-off artifacts.\n"
220 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
221 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
223 warning_note(wi, warn_buf);
227 static void check_bonds_timestep(gmx_mtop_t *mtop, double dt, warninp_t wi)
229 /* This check is not intended to ensure accurate integration,
230 * rather it is to signal mistakes in the mdp settings.
231 * A common mistake is to forget to turn on constraints
232 * for MD after energy minimization with flexible bonds.
233 * This check can also detect too large time steps for flexible water
234 * models, but such errors will often be masked by the constraints
235 * mdp options, which turns flexible water into water with bond constraints,
236 * but without an angle constraint. Unfortunately such incorrect use
237 * of water models can not easily be detected without checking
238 * for specific model names.
240 * The stability limit of leap-frog or velocity verlet is 4.44 steps
241 * per oscillational period.
242 * But accurate bonds distributions are lost far before that limit.
243 * To allow relatively common schemes (although not common with Gromacs)
244 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
245 * we set the note limit to 10.
247 int min_steps_warn = 5;
248 int min_steps_note = 10;
251 gmx_moltype_t *moltype, *w_moltype;
253 t_ilist *ilist, *ilb, *ilc, *ils;
255 int i, a1, a2, w_a1, w_a2, j;
256 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
257 gmx_bool bFound, bWater, bWarn;
258 char warn_buf[STRLEN];
260 ip = mtop->ffparams.iparams;
262 twopi2 = gmx::square(2*M_PI);
264 limit2 = gmx::square(min_steps_note*dt);
270 for (molt = 0; molt < mtop->nmoltype; molt++)
272 moltype = &mtop->moltype[molt];
273 atom = moltype->atoms.atom;
274 ilist = moltype->ilist;
275 ilc = &ilist[F_CONSTR];
276 ils = &ilist[F_SETTLE];
277 for (ftype = 0; ftype < F_NRE; ftype++)
279 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
285 for (i = 0; i < ilb->nr; i += 3)
287 fc = ip[ilb->iatoms[i]].harmonic.krA;
288 re = ip[ilb->iatoms[i]].harmonic.rA;
289 if (ftype == F_G96BONDS)
291 /* Convert squared sqaure fc to harmonic fc */
294 a1 = ilb->iatoms[i+1];
295 a2 = ilb->iatoms[i+2];
298 if (fc > 0 && m1 > 0 && m2 > 0)
300 period2 = twopi2*m1*m2/((m1 + m2)*fc);
304 period2 = GMX_FLOAT_MAX;
308 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
309 fc, m1, m2, std::sqrt(period2));
311 if (period2 < limit2)
314 for (j = 0; j < ilc->nr; j += 3)
316 if ((ilc->iatoms[j+1] == a1 && ilc->iatoms[j+2] == a2) ||
317 (ilc->iatoms[j+1] == a2 && ilc->iatoms[j+2] == a1))
322 for (j = 0; j < ils->nr; j += 4)
324 if ((a1 == ils->iatoms[j+1] || a1 == ils->iatoms[j+2] || a1 == ils->iatoms[j+3]) &&
325 (a2 == ils->iatoms[j+1] || a2 == ils->iatoms[j+2] || a2 == ils->iatoms[j+3]))
331 (w_moltype == nullptr || period2 < w_period2))
343 if (w_moltype != nullptr)
345 bWarn = (w_period2 < gmx::square(min_steps_warn*dt));
346 /* A check that would recognize most water models */
347 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
348 w_moltype->atoms.nr <= 5);
349 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"
352 w_a1+1, *w_moltype->atoms.atomname[w_a1],
353 w_a2+1, *w_moltype->atoms.atomname[w_a2],
354 std::sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
356 "Maybe you asked for fexible water." :
357 "Maybe you forgot to change the constraints mdp option.");
360 warning(wi, warn_buf);
364 warning_note(wi, warn_buf);
369 static void check_vel(gmx_mtop_t *mtop, rvec v[])
371 gmx_mtop_atomloop_all_t aloop;
375 aloop = gmx_mtop_atomloop_all_init(mtop);
376 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
378 if (atom->ptype == eptShell ||
379 atom->ptype == eptBond ||
380 atom->ptype == eptVSite)
387 static void check_shells_inputrec(gmx_mtop_t *mtop,
391 gmx_mtop_atomloop_all_t aloop;
394 char warn_buf[STRLEN];
396 aloop = gmx_mtop_atomloop_all_init(mtop);
397 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
399 if (atom->ptype == eptShell ||
400 atom->ptype == eptBond)
405 if ((nshells > 0) && (ir->nstcalcenergy != 1))
407 set_warning_line(wi, "unknown", -1);
408 snprintf(warn_buf, STRLEN,
409 "There are %d shells, changing nstcalcenergy from %d to 1",
410 nshells, ir->nstcalcenergy);
411 ir->nstcalcenergy = 1;
412 warning(wi, warn_buf);
416 /* TODO Decide whether this function can be consolidated with
417 * gmx_mtop_ftype_count */
418 static gmx_bool nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
423 for (mb = 0; mb < mtop->nmolblock; mb++)
425 nint += mtop->molblock[mb].nmol*mi[mtop->molblock[mb].type].plist[ftype].nr;
431 /* This routine reorders the molecule type array
432 * in the order of use in the molblocks,
433 * unused molecule types are deleted.
435 static void renumber_moltypes(gmx_mtop_t *sys,
436 int *nmolinfo, t_molinfo **molinfo)
438 int *order, norder, i;
442 snew(order, *nmolinfo);
444 for (mb = 0; mb < sys->nmolblock; mb++)
446 for (i = 0; i < norder; i++)
448 if (order[i] == sys->molblock[mb].type)
455 /* This type did not occur yet, add it */
456 order[norder] = sys->molblock[mb].type;
457 /* Renumber the moltype in the topology */
460 sys->molblock[mb].type = i;
463 /* We still need to reorder the molinfo structs */
465 for (mi = 0; mi < *nmolinfo; mi++)
467 for (i = 0; i < norder; i++)
476 done_mi(&(*molinfo)[mi]);
480 minew[i] = (*molinfo)[mi];
489 static void molinfo2mtop(int nmi, t_molinfo *mi, gmx_mtop_t *mtop)
494 mtop->nmoltype = nmi;
495 snew(mtop->moltype, nmi);
496 for (m = 0; m < nmi; m++)
498 molt = &mtop->moltype[m];
499 molt->name = mi[m].name;
500 molt->atoms = mi[m].atoms;
501 /* ilists are copied later */
502 molt->cgs = mi[m].cgs;
503 molt->excls = mi[m].excls;
508 new_status(const char *topfile, const char *topppfile, const char *confin,
509 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
510 gmx_bool bGenVel, gmx_bool bVerbose, t_state *state,
511 gpp_atomtype_t atype, gmx_mtop_t *sys,
512 int *nmi, t_molinfo **mi, t_molinfo **intermolecular_interactions,
514 int *comb, double *reppow, real *fudgeQQ,
518 t_molinfo *molinfo = nullptr;
520 gmx_molblock_t *molblock, *molbs;
521 int mb, i, nrmols, nmismatch;
523 gmx_bool bGB = FALSE;
524 char warn_buf[STRLEN];
528 /* Set gmx_boolean for GB */
529 if (ir->implicit_solvent)
534 /* TOPOLOGY processing */
535 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
536 plist, comb, reppow, fudgeQQ,
537 atype, &nrmols, &molinfo, intermolecular_interactions,
539 &nmolblock, &molblock, bGB,
543 snew(sys->molblock, nmolblock);
546 for (mb = 0; mb < nmolblock; mb++)
548 if (sys->nmolblock > 0 &&
549 molblock[mb].type == sys->molblock[sys->nmolblock-1].type)
551 /* Merge consecutive blocks with the same molecule type */
552 sys->molblock[sys->nmolblock-1].nmol += molblock[mb].nmol;
553 sys->natoms += molblock[mb].nmol*sys->molblock[sys->nmolblock-1].natoms_mol;
555 else if (molblock[mb].nmol > 0)
557 /* Add a new molblock to the topology */
558 molbs = &sys->molblock[sys->nmolblock];
559 *molbs = molblock[mb];
560 molbs->natoms_mol = molinfo[molbs->type].atoms.nr;
561 molbs->nposres_xA = 0;
562 molbs->nposres_xB = 0;
563 sys->natoms += molbs->nmol*molbs->natoms_mol;
567 if (sys->nmolblock == 0)
569 gmx_fatal(FARGS, "No molecules were defined in the system");
572 renumber_moltypes(sys, &nrmols, &molinfo);
576 convert_harmonics(nrmols, molinfo, atype);
579 if (ir->eDisre == edrNone)
581 i = rm_interactions(F_DISRES, nrmols, molinfo);
584 set_warning_line(wi, "unknown", -1);
585 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
586 warning_note(wi, warn_buf);
589 if (opts->bOrire == FALSE)
591 i = rm_interactions(F_ORIRES, nrmols, molinfo);
594 set_warning_line(wi, "unknown", -1);
595 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
596 warning_note(wi, warn_buf);
600 /* Copy structures from msys to sys */
601 molinfo2mtop(nrmols, molinfo, sys);
603 gmx_mtop_finalize(sys);
605 /* COORDINATE file processing */
608 fprintf(stderr, "processing coordinates...\n");
615 read_tps_conf(confin, conftop, nullptr, &x, &v, state->box, FALSE);
616 state->natoms = conftop->atoms.nr;
617 if (state->natoms != sys->natoms)
619 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
620 " does not match topology (%s, %d)",
621 confin, state->natoms, topfile, sys->natoms);
623 /* It would be nice to get rid of the copies below, but we don't know
624 * a priori if the number of atoms in confin matches what we expect.
626 state->flags |= (1 << estX);
629 state->flags |= (1 << estV);
631 state_change_natoms(state, state->natoms);
632 for (int i = 0; i < state->natoms; i++)
634 copy_rvec(x[i], state->x[i]);
639 for (int i = 0; i < state->natoms; i++)
641 copy_rvec(v[i], state->v[i]);
645 /* This call fixes the box shape for runs with pressure scaling */
646 set_box_rel(ir, state);
648 nmismatch = check_atom_names(topfile, confin, sys, &conftop->atoms);
654 sprintf(buf, "%d non-matching atom name%s\n"
655 "atom names from %s will be used\n"
656 "atom names from %s will be ignored\n",
657 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
661 /* If using the group scheme, make sure charge groups are made whole to avoid errors
662 * in calculating charge group size later on
664 if (ir->cutoff_scheme == ecutsGROUP && ir->ePBC != epbcNONE)
666 // Need temporary rvec for coordinates
667 do_pbc_first_mtop(nullptr, ir->ePBC, state->box, sys, as_rvec_array(state->x.data()));
670 /* Do more checks, mostly related to constraints */
673 fprintf(stderr, "double-checking input for internal consistency...\n");
676 int bHasNormalConstraints = 0 < (nint_ftype(sys, molinfo, F_CONSTR) +
677 nint_ftype(sys, molinfo, F_CONSTRNC));
678 int bHasAnyConstraints = bHasNormalConstraints || 0 < nint_ftype(sys, molinfo, F_SETTLE);
679 double_check(ir, state->box,
680 bHasNormalConstraints,
688 gmx_mtop_atomloop_all_t aloop;
691 snew(mass, state->natoms);
692 aloop = gmx_mtop_atomloop_all_init(sys);
693 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
698 if (opts->seed == -1)
700 opts->seed = static_cast<int>(gmx::makeRandomSeed());
701 fprintf(stderr, "Setting gen_seed to %d\n", opts->seed);
703 state->flags |= (1 << estV);
704 maxwell_speed(opts->tempi, opts->seed, sys, as_rvec_array(state->v.data()));
706 stop_cm(stdout, state->natoms, mass, as_rvec_array(state->x.data()), as_rvec_array(state->v.data()));
714 static void copy_state(const char *slog, t_trxframe *fr,
715 gmx_bool bReadVel, t_state *state,
720 if (fr->not_ok & FRAME_NOT_OK)
722 gmx_fatal(FARGS, "Can not start from an incomplete frame");
726 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
730 for (i = 0; i < state->natoms; i++)
732 copy_rvec(fr->x[i], state->x[i]);
738 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
740 for (i = 0; i < state->natoms; i++)
742 copy_rvec(fr->v[i], state->v[i]);
747 copy_mat(fr->box, state->box);
750 *use_time = fr->time;
753 static void cont_status(const char *slog, const char *ener,
754 gmx_bool bNeedVel, gmx_bool bGenVel, real fr_time,
755 t_inputrec *ir, t_state *state,
757 const gmx_output_env_t *oenv)
758 /* If fr_time == -1 read the last frame available which is complete */
766 bReadVel = (bNeedVel && !bGenVel);
769 "Reading Coordinates%s and Box size from old trajectory\n",
770 bReadVel ? ", Velocities" : "");
773 fprintf(stderr, "Will read whole trajectory\n");
777 fprintf(stderr, "Will read till time %g\n", fr_time);
783 fprintf(stderr, "Velocities generated: "
784 "ignoring velocities in input trajectory\n");
786 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
790 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
796 "WARNING: Did not find a frame with velocities in file %s,\n"
797 " all velocities will be set to zero!\n\n", slog);
798 for (i = 0; i < sys->natoms; i++)
800 clear_rvec(state->v[i]);
803 /* Search for a frame without velocities */
805 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
809 state->natoms = fr.natoms;
811 if (sys->natoms != state->natoms)
813 gmx_fatal(FARGS, "Number of atoms in Topology "
814 "is not the same as in Trajectory");
816 copy_state(slog, &fr, bReadVel, state, &use_time);
818 /* Find the appropriate frame */
819 while ((fr_time == -1 || fr.time < fr_time) &&
820 read_next_frame(oenv, fp, &fr))
822 copy_state(slog, &fr, bReadVel, state, &use_time);
827 /* Set the relative box lengths for preserving the box shape.
828 * Note that this call can lead to differences in the last bit
829 * with respect to using gmx convert-tpr to create a [REF].tpx[ref] file.
831 set_box_rel(ir, state);
833 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
834 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
836 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
838 get_enx_state(ener, use_time, &sys->groups, ir, state);
839 preserve_box_shape(ir, state->box_rel, state->boxv);
843 static void read_posres(gmx_mtop_t *mtop, t_molinfo *molinfo, gmx_bool bTopB,
845 int rc_scaling, int ePBC,
855 int natoms, npbcdim = 0;
856 char warn_buf[STRLEN];
857 int a, i, ai, j, k, mb, nat_molb;
858 gmx_molblock_t *molb;
863 read_tps_conf(fn, top, nullptr, &x, &v, box, FALSE);
864 natoms = top->atoms.nr;
867 if (natoms != mtop->natoms)
869 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);
870 warning(wi, warn_buf);
873 npbcdim = ePBC2npbcdim(ePBC);
875 if (rc_scaling != erscNO)
877 copy_mat(box, invbox);
878 for (j = npbcdim; j < DIM; j++)
880 clear_rvec(invbox[j]);
883 gmx::invertBoxMatrix(invbox, invbox);
886 /* Copy the reference coordinates to mtop */
890 snew(hadAtom, natoms);
891 for (mb = 0; mb < mtop->nmolblock; mb++)
893 molb = &mtop->molblock[mb];
894 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
895 pr = &(molinfo[molb->type].plist[F_POSRES]);
896 prfb = &(molinfo[molb->type].plist[F_FBPOSRES]);
897 if (pr->nr > 0 || prfb->nr > 0)
899 atom = mtop->moltype[molb->type].atoms.atom;
900 for (i = 0; (i < pr->nr); i++)
902 ai = pr->param[i].ai();
905 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
906 ai+1, *molinfo[molb->type].name, fn, natoms);
909 if (rc_scaling == erscCOM)
911 /* Determine the center of mass of the posres reference coordinates */
912 for (j = 0; j < npbcdim; j++)
914 sum[j] += atom[ai].m*x[a+ai][j];
916 totmass += atom[ai].m;
919 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
920 for (i = 0; (i < prfb->nr); i++)
922 ai = prfb->param[i].ai();
925 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
926 ai+1, *molinfo[molb->type].name, fn, natoms);
928 if (rc_scaling == erscCOM && hadAtom[ai] == FALSE)
930 /* Determine the center of mass of the posres reference coordinates */
931 for (j = 0; j < npbcdim; j++)
933 sum[j] += atom[ai].m*x[a+ai][j];
935 totmass += atom[ai].m;
940 molb->nposres_xA = nat_molb;
941 snew(molb->posres_xA, molb->nposres_xA);
942 for (i = 0; i < nat_molb; i++)
944 copy_rvec(x[a+i], molb->posres_xA[i]);
949 molb->nposres_xB = nat_molb;
950 snew(molb->posres_xB, molb->nposres_xB);
951 for (i = 0; i < nat_molb; i++)
953 copy_rvec(x[a+i], molb->posres_xB[i]);
959 if (rc_scaling == erscCOM)
963 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
965 for (j = 0; j < npbcdim; j++)
967 com[j] = sum[j]/totmass;
969 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]);
972 if (rc_scaling != erscNO)
974 GMX_ASSERT(npbcdim <= DIM, "Only DIM dimensions can have PBC");
976 for (mb = 0; mb < mtop->nmolblock; mb++)
978 molb = &mtop->molblock[mb];
979 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
980 if (molb->nposres_xA > 0 || molb->nposres_xB > 0)
982 xp = (!bTopB ? molb->posres_xA : molb->posres_xB);
983 for (i = 0; i < nat_molb; i++)
985 for (j = 0; j < npbcdim; j++)
987 if (rc_scaling == erscALL)
989 /* Convert from Cartesian to crystal coordinates */
990 xp[i][j] *= invbox[j][j];
991 for (k = j+1; k < npbcdim; k++)
993 xp[i][j] += invbox[k][j]*xp[i][k];
996 else if (rc_scaling == erscCOM)
998 /* Subtract the center of mass */
1006 if (rc_scaling == erscCOM)
1008 /* Convert the COM from Cartesian to crystal coordinates */
1009 for (j = 0; j < npbcdim; j++)
1011 com[j] *= invbox[j][j];
1012 for (k = j+1; k < npbcdim; k++)
1014 com[j] += invbox[k][j]*com[k];
1025 static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
1026 const char *fnA, const char *fnB,
1027 int rc_scaling, int ePBC,
1028 rvec com, rvec comB,
1031 read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
1032 /* It is safer to simply read the b-state posres rather than trying
1033 * to be smart and copy the positions.
1035 read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
1038 static void set_wall_atomtype(gpp_atomtype_t at, t_gromppopts *opts,
1039 t_inputrec *ir, warninp_t wi)
1042 char warn_buf[STRLEN];
1046 fprintf(stderr, "Searching the wall atom type(s)\n");
1048 for (i = 0; i < ir->nwall; i++)
1050 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i], at);
1051 if (ir->wall_atomtype[i] == NOTSET)
1053 sprintf(warn_buf, "Specified wall atom type %s is not defined", opts->wall_atomtype[i]);
1054 warning_error(wi, warn_buf);
1059 static int nrdf_internal(t_atoms *atoms)
1064 for (i = 0; i < atoms->nr; i++)
1066 /* Vsite ptype might not be set here yet, so also check the mass */
1067 if ((atoms->atom[i].ptype == eptAtom ||
1068 atoms->atom[i].ptype == eptNucleus)
1069 && atoms->atom[i].m > 0)
1076 case 0: nrdf = 0; break;
1077 case 1: nrdf = 0; break;
1078 case 2: nrdf = 1; break;
1079 default: nrdf = nmass*3 - 6; break;
1086 spline1d( double dx,
1098 for (i = 1; i < n-1; i++)
1100 p = 0.5*y2[i-1]+2.0;
1102 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
1103 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
1108 for (i = n-2; i >= 0; i--)
1110 y2[i] = y2[i]*y2[i+1]+u[i];
1116 interpolate1d( double xmin,
1127 ix = static_cast<int>((x-xmin)/dx);
1129 a = (xmin+(ix+1)*dx-x)/dx;
1130 b = (x-xmin-ix*dx)/dx;
1132 *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;
1133 *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];
1138 setup_cmap (int grid_spacing,
1141 gmx_cmap_t * cmap_grid)
1143 double *tmp_u, *tmp_u2, *tmp_yy, *tmp_y1, *tmp_t2, *tmp_grid;
1145 int i, j, k, ii, jj, kk, idx;
1147 double dx, xmin, v, v1, v2, v12;
1150 snew(tmp_u, 2*grid_spacing);
1151 snew(tmp_u2, 2*grid_spacing);
1152 snew(tmp_yy, 2*grid_spacing);
1153 snew(tmp_y1, 2*grid_spacing);
1154 snew(tmp_t2, 2*grid_spacing*2*grid_spacing);
1155 snew(tmp_grid, 2*grid_spacing*2*grid_spacing);
1157 dx = 360.0/grid_spacing;
1158 xmin = -180.0-dx*grid_spacing/2;
1160 for (kk = 0; kk < nc; kk++)
1162 /* Compute an offset depending on which cmap we are using
1163 * Offset will be the map number multiplied with the
1164 * grid_spacing * grid_spacing * 2
1166 offset = kk * grid_spacing * grid_spacing * 2;
1168 for (i = 0; i < 2*grid_spacing; i++)
1170 ii = (i+grid_spacing-grid_spacing/2)%grid_spacing;
1172 for (j = 0; j < 2*grid_spacing; j++)
1174 jj = (j+grid_spacing-grid_spacing/2)%grid_spacing;
1175 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
1179 for (i = 0; i < 2*grid_spacing; i++)
1181 spline1d(dx, &(tmp_grid[2*grid_spacing*i]), 2*grid_spacing, tmp_u, &(tmp_t2[2*grid_spacing*i]));
1184 for (i = grid_spacing/2; i < grid_spacing+grid_spacing/2; i++)
1186 ii = i-grid_spacing/2;
1189 for (j = grid_spacing/2; j < grid_spacing+grid_spacing/2; j++)
1191 jj = j-grid_spacing/2;
1194 for (k = 0; k < 2*grid_spacing; k++)
1196 interpolate1d(xmin, dx, &(tmp_grid[2*grid_spacing*k]),
1197 &(tmp_t2[2*grid_spacing*k]), psi, &tmp_yy[k], &tmp_y1[k]);
1200 spline1d(dx, tmp_yy, 2*grid_spacing, tmp_u, tmp_u2);
1201 interpolate1d(xmin, dx, tmp_yy, tmp_u2, phi, &v, &v1);
1202 spline1d(dx, tmp_y1, 2*grid_spacing, tmp_u, tmp_u2);
1203 interpolate1d(xmin, dx, tmp_y1, tmp_u2, phi, &v2, &v12);
1205 idx = ii*grid_spacing+jj;
1206 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1207 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1208 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1209 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1215 static void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1219 cmap_grid->ngrid = ngrid;
1220 cmap_grid->grid_spacing = grid_spacing;
1221 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1223 snew(cmap_grid->cmapdata, ngrid);
1225 for (i = 0; i < cmap_grid->ngrid; i++)
1227 snew(cmap_grid->cmapdata[i].cmap, 4*nelem);
1232 static int count_constraints(gmx_mtop_t *mtop, t_molinfo *mi, warninp_t wi)
1234 int count, count_mol, i, mb;
1235 gmx_molblock_t *molb;
1240 for (mb = 0; mb < mtop->nmolblock; mb++)
1243 molb = &mtop->molblock[mb];
1244 plist = mi[molb->type].plist;
1246 for (i = 0; i < F_NRE; i++)
1250 count_mol += 3*plist[i].nr;
1252 else if (interaction_function[i].flags & IF_CONSTRAINT)
1254 count_mol += plist[i].nr;
1258 if (count_mol > nrdf_internal(&mi[molb->type].atoms))
1261 "Molecule type '%s' has %d constraints.\n"
1262 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1263 *mi[molb->type].name, count_mol,
1264 nrdf_internal(&mi[molb->type].atoms));
1267 count += molb->nmol*count_mol;
1273 static void check_gbsa_params_charged(gmx_mtop_t *sys, gpp_atomtype_t atype)
1275 int i, nmiss, natoms, mt;
1277 const t_atoms *atoms;
1280 for (mt = 0; mt < sys->nmoltype; mt++)
1282 atoms = &sys->moltype[mt].atoms;
1285 for (i = 0; i < natoms; i++)
1287 q = atoms->atom[i].q;
1288 if ((get_atomtype_radius(atoms->atom[i].type, atype) == 0 ||
1289 get_atomtype_vol(atoms->atom[i].type, atype) == 0 ||
1290 get_atomtype_surftens(atoms->atom[i].type, atype) == 0 ||
1291 get_atomtype_gb_radius(atoms->atom[i].type, atype) == 0 ||
1292 get_atomtype_S_hct(atoms->atom[i].type, atype) == 0) &&
1295 fprintf(stderr, "\nGB parameter(s) zero for atom type '%s' while charge is %g\n",
1296 get_atomtype_name(atoms->atom[i].type, atype), q);
1304 gmx_fatal(FARGS, "Can't do GB electrostatics; the implicit_genborn_params section of the forcefield has parameters with value zero for %d atomtypes that occur as charged atoms.", nmiss);
1309 static void check_gbsa_params(gpp_atomtype_t atype)
1313 /* If we are doing GBSA, check that we got the parameters we need
1314 * This checking is to see if there are GBSA paratmeters for all
1315 * atoms in the force field. To go around this for testing purposes
1316 * comment out the nerror++ counter temporarily
1319 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1321 if (get_atomtype_radius(i, atype) < 0 ||
1322 get_atomtype_vol(i, atype) < 0 ||
1323 get_atomtype_surftens(i, atype) < 0 ||
1324 get_atomtype_gb_radius(i, atype) < 0 ||
1325 get_atomtype_S_hct(i, atype) < 0)
1327 fprintf(stderr, "\nGB parameter(s) missing or negative for atom type '%s'\n",
1328 get_atomtype_name(i, atype));
1335 gmx_fatal(FARGS, "Can't do GB electrostatics; the implicit_genborn_params section of the forcefield is missing parameters for %d atomtypes or they might be negative.", nmiss);
1340 static real calc_temp(const gmx_mtop_t *mtop,
1341 const t_inputrec *ir,
1344 gmx_mtop_atomloop_all_t aloop;
1349 aloop = gmx_mtop_atomloop_all_init(mtop);
1350 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
1352 sum_mv2 += atom->m*norm2(v[a]);
1356 for (int g = 0; g < ir->opts.ngtc; g++)
1358 nrdf += ir->opts.nrdf[g];
1361 return sum_mv2/(nrdf*BOLTZ);
1364 static real get_max_reference_temp(const t_inputrec *ir,
1373 for (i = 0; i < ir->opts.ngtc; i++)
1375 if (ir->opts.tau_t[i] < 0)
1381 ref_t = std::max(ref_t, ir->opts.ref_t[i]);
1389 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.",
1397 /* Checks if there are unbound atoms in moleculetype molt.
1398 * Prints a note for each unbound atoms and a warning if any is present.
1400 static void checkForUnboundAtoms(const gmx_moltype_t *molt,
1404 const t_atoms *atoms = &molt->atoms;
1408 /* Only one atom, there can't be unbound atoms */
1412 std::vector<int> count(atoms->nr, 0);
1414 for (int ftype = 0; ftype < F_NRE; ftype++)
1416 if (((interaction_function[ftype].flags & IF_BOND) && ftype != F_CONNBONDS) ||
1417 (interaction_function[ftype].flags & IF_CONSTRAINT) ||
1420 const t_ilist *il = &molt->ilist[ftype];
1421 int nral = NRAL(ftype);
1423 for (int i = 0; i < il->nr; i += 1 + nral)
1425 for (int j = 0; j < nral; j++)
1427 count[il->iatoms[i + 1 + j]]++;
1433 int numDanglingAtoms = 0;
1434 for (int a = 0; a < atoms->nr; a++)
1436 if (atoms->atom[a].ptype != eptVSite &&
1441 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",
1442 a + 1, *atoms->atomname[a], *molt->name);
1448 if (numDanglingAtoms > 0)
1451 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.",
1452 *molt->name, numDanglingAtoms);
1453 warning_note(wi, buf);
1457 /* Checks all moleculetypes for unbound atoms */
1458 static void checkForUnboundAtoms(const gmx_mtop_t *mtop,
1462 for (int mt = 0; mt < mtop->nmoltype; mt++)
1464 checkForUnboundAtoms(&mtop->moltype[mt], bVerbose, wi);
1468 /*! \brief Checks if there are decoupled modes in moleculetype \p molt.
1470 * The specific decoupled modes this routine check for are angle modes
1471 * where the two bonds are constrained and the atoms a both ends are only
1472 * involved in a single constraint; the mass of the two atoms needs to
1473 * differ by more than \p massFactorThreshold.
1475 static bool haveDecoupledModeInMol(const gmx_moltype_t *molt,
1476 const t_iparams *iparams,
1477 real massFactorThreshold)
1479 if (molt->ilist[F_CONSTR].nr == 0 && molt->ilist[F_CONSTRNC].nr == 0)
1484 const t_atom * atom = molt->atoms.atom;
1486 int numFlexibleConstraints;
1487 t_blocka atomToConstraints = make_at2con(0, molt->atoms.nr,
1488 molt->ilist, iparams,
1490 &numFlexibleConstraints);
1492 bool haveDecoupledMode = false;
1493 for (int ftype = 0; ftype < F_NRE; ftype++)
1495 if (interaction_function[ftype].flags & IF_ATYPE)
1497 const int nral = NRAL(ftype);
1498 const t_ilist *il = &molt->ilist[ftype];
1499 for (int i = 0; i < il->nr; i += 1 + nral)
1501 /* Here we check for the mass difference between the atoms
1502 * at both ends of the angle, that the atoms at the ends have
1503 * 1 contraint and the atom in the middle at least 3; we check
1504 * that the 3 atoms are linked by constraints below.
1505 * We check for at least three constraints for the middle atom,
1506 * since with only the two bonds in the angle, we have 3-atom
1507 * molecule, which has much more thermal exhange in this single
1508 * angle mode than molecules with more atoms.
1509 * Note that this check also catches molecules where more atoms
1510 * are connected to one or more atoms in the angle, but by
1511 * bond potentials instead of angles. But such cases will not
1512 * occur in "normal" molecules and it doesn't hurt running
1513 * those with higher accuracy settings as well.
1515 int a0 = il->iatoms[1 + i];
1516 int a1 = il->iatoms[1 + i + 1];
1517 int a2 = il->iatoms[1 + i + 2];
1518 if ((atom[a0].m > atom[a2].m*massFactorThreshold ||
1519 atom[a2].m > atom[a0].m*massFactorThreshold) &&
1520 atomToConstraints.index[a0 + 1] - atomToConstraints.index[a0] == 1 &&
1521 atomToConstraints.index[a2 + 1] - atomToConstraints.index[a2] == 1 &&
1522 atomToConstraints.index[a1 + 1] - atomToConstraints.index[a1] >= 3)
1524 int constraint0 = atomToConstraints.a[atomToConstraints.index[a0]];
1525 int constraint2 = atomToConstraints.a[atomToConstraints.index[a2]];
1527 bool foundAtom0 = false;
1528 bool foundAtom2 = false;
1529 for (int conIndex = atomToConstraints.index[a1]; conIndex < atomToConstraints.index[a1 + 1]; conIndex++)
1531 if (atomToConstraints.a[conIndex] == constraint0)
1535 if (atomToConstraints.a[conIndex] == constraint2)
1540 if (foundAtom0 && foundAtom2)
1542 haveDecoupledMode = true;
1549 done_blocka(&atomToConstraints);
1551 return haveDecoupledMode;
1554 /*! \brief Checks if the Verlet buffer and constraint accuracy is sufficient for decoupled dynamic modes.
1556 * When decoupled modes are present and the accuray in insufficient,
1557 * this routine issues a warning if the accuracy is insufficient.
1559 static void checkDecoupledModeAccuracy(const gmx_mtop_t *mtop,
1560 const t_inputrec *ir,
1563 /* We only have issues with decoupled modes with normal MD.
1564 * With stochastic dynamics equipartitioning is enforced strongly.
1571 /* When atoms of very different mass are involved in an angle potential
1572 * and both bonds in the angle are constrained, the dynamic modes in such
1573 * angles have very different periods and significant energy exchange
1574 * takes several nanoseconds. Thus even a small amount of error in
1575 * different algorithms can lead to violation of equipartitioning.
1576 * The parameters below are mainly based on an all-atom chloroform model
1577 * with all bonds constrained. Equipartitioning is off by more than 1%
1578 * (need to run 5-10 ns) when the difference in mass between H and Cl
1579 * is more than a factor 13 and the accuracy is less than the thresholds
1580 * given below. This has been verified on some other molecules.
1582 * Note that the buffer and shake parameters have unit length and
1583 * energy/time, respectively, so they will "only" work correctly
1584 * for atomistic force fields using MD units.
1586 const real massFactorThreshold = 13.0;
1587 const real bufferToleranceThreshold = 1e-4;
1588 const int lincsIterationThreshold = 2;
1589 const int lincsOrderThreshold = 4;
1590 const real shakeToleranceThreshold = 0.005*ir->delta_t;
1592 bool lincsWithSufficientTolerance = (ir->eConstrAlg == econtLINCS && ir->nLincsIter >= lincsIterationThreshold && ir->nProjOrder >= lincsOrderThreshold);
1593 bool shakeWithSufficientTolerance = (ir->eConstrAlg == econtSHAKE && ir->shake_tol <= 1.1*shakeToleranceThreshold);
1594 if (ir->cutoff_scheme == ecutsVERLET &&
1595 ir->verletbuf_tol <= 1.1*bufferToleranceThreshold &&
1596 (lincsWithSufficientTolerance || shakeWithSufficientTolerance))
1601 bool haveDecoupledMode = false;
1602 for (int mt = 0; mt < mtop->nmoltype; mt++)
1604 if (haveDecoupledModeInMol(&mtop->moltype[mt], mtop->ffparams.iparams,
1605 massFactorThreshold))
1607 haveDecoupledMode = true;
1611 if (haveDecoupledMode)
1613 char modeMessage[STRLEN];
1614 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.",
1615 massFactorThreshold);
1617 if (ir->cutoff_scheme == ecutsVERLET)
1619 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",
1622 bufferToleranceThreshold,
1623 lincsIterationThreshold, lincsOrderThreshold,
1624 shakeToleranceThreshold);
1628 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.",
1630 ecutscheme_names[ecutsVERLET]);
1636 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1644 char warn_buf[STRLEN];
1646 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1648 /* Calculate the buffer size for simple atom vs atoms list */
1649 VerletbufListSetup listSetup1x1;
1650 listSetup1x1.cluster_size_i = 1;
1651 listSetup1x1.cluster_size_j = 1;
1652 calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
1653 buffer_temp, &listSetup1x1,
1654 &n_nonlin_vsite, &rlist_1x1);
1656 /* Set the pair-list buffer size in ir */
1657 VerletbufListSetup listSetup4x4 =
1658 verletbufGetSafeListSetup(ListSetupType::CpuNoSimd);
1659 calc_verlet_buffer_size(mtop, det(box), ir, ir->nstlist, ir->nstlist - 1,
1660 buffer_temp, &listSetup4x4,
1661 &n_nonlin_vsite, &ir->rlist);
1663 if (n_nonlin_vsite > 0)
1665 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);
1666 warning_note(wi, warn_buf);
1669 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1670 1, 1, rlist_1x1, rlist_1x1-std::max(ir->rvdw, ir->rcoulomb));
1672 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1673 listSetup4x4.cluster_size_i, listSetup4x4.cluster_size_j,
1674 ir->rlist, ir->rlist-std::max(ir->rvdw, ir->rcoulomb));
1676 printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
1678 if (gmx::square(ir->rlist) >= max_cutoff2(ir->ePBC, box))
1680 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)));
1684 int gmx_grompp(int argc, char *argv[])
1686 const char *desc[] = {
1687 "[THISMODULE] (the gromacs preprocessor)",
1688 "reads a molecular topology file, checks the validity of the",
1689 "file, expands the topology from a molecular description to an atomic",
1690 "description. The topology file contains information about",
1691 "molecule types and the number of molecules, the preprocessor",
1692 "copies each molecule as needed. ",
1693 "There is no limitation on the number of molecule types. ",
1694 "Bonds and bond-angles can be converted into constraints, separately",
1695 "for hydrogens and heavy atoms.",
1696 "Then a coordinate file is read and velocities can be generated",
1697 "from a Maxwellian distribution if requested.",
1698 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1699 "(eg. number of MD steps, time step, cut-off), and others such as",
1700 "NEMD parameters, which are corrected so that the net acceleration",
1702 "Eventually a binary file is produced that can serve as the sole input",
1703 "file for the MD program.[PAR]",
1705 "[THISMODULE] uses the atom names from the topology file. The atom names",
1706 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1707 "warnings when they do not match the atom names in the topology.",
1708 "Note that the atom names are irrelevant for the simulation as",
1709 "only the atom types are used for generating interaction parameters.[PAR]",
1711 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1712 "etc. The preprocessor supports the following keywords::",
1715 " #ifndef VARIABLE",
1718 " #define VARIABLE",
1720 " #include \"filename\"",
1721 " #include <filename>",
1723 "The functioning of these statements in your topology may be modulated by",
1724 "using the following two flags in your [REF].mdp[ref] file::",
1726 " define = -DVARIABLE1 -DVARIABLE2",
1727 " include = -I/home/john/doe",
1729 "For further information a C-programming textbook may help you out.",
1730 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1731 "topology file written out so that you can verify its contents.[PAR]",
1733 "When using position restraints, a file with restraint coordinates",
1734 "must be supplied with [TT]-r[tt] (can be the same file as supplied",
1735 "for [TT]-c[tt]). For free energy calculations, separate reference",
1736 "coordinates for the B topology can be supplied with [TT]-rb[tt],",
1737 "otherwise they will be equal to those of the A topology.[PAR]",
1739 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1740 "The last frame with coordinates and velocities will be read,",
1741 "unless the [TT]-time[tt] option is used. Only if this information",
1742 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1743 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1744 "in your [REF].mdp[ref] file. An energy file can be supplied with",
1745 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1748 "[THISMODULE] can be used to restart simulations (preserving",
1749 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1750 "However, for simply changing the number of run steps to extend",
1751 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1752 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1753 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1754 "like output frequency, then supplying the checkpoint file to",
1755 "[THISMODULE] with [TT]-t[tt] along with a new [REF].mdp[ref] file",
1756 "with [TT]-f[tt] is the recommended procedure. Actually preserving",
1757 "the ensemble (if possible) still requires passing the checkpoint",
1758 "file to [gmx-mdrun] [TT]-cpi[tt].[PAR]",
1760 "By default, all bonded interactions which have constant energy due to",
1761 "virtual site constructions will be removed. If this constant energy is",
1762 "not zero, this will result in a shift in the total energy. All bonded",
1763 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1764 "all constraints for distances which will be constant anyway because",
1765 "of virtual site constructions will be removed. If any constraints remain",
1766 "which involve virtual sites, a fatal error will result.[PAR]"
1768 "To verify your run input file, please take note of all warnings",
1769 "on the screen, and correct where necessary. Do also look at the contents",
1770 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1771 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1772 "with the [TT]-debug[tt] option which will give you more information",
1773 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1774 "can see the contents of the run input file with the [gmx-dump]",
1775 "program. [gmx-check] can be used to compare the contents of two",
1776 "run input files.[PAR]"
1778 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1779 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1780 "harmless, but usually they are not. The user is advised to carefully",
1781 "interpret the output messages before attempting to bypass them with",
1787 t_molinfo *mi, *intermolecular_interactions;
1788 gpp_atomtype_t atype;
1789 int nvsite, comb, mt;
1793 const char *mdparin;
1795 gmx_bool bNeedVel, bGenVel;
1796 gmx_bool have_atomnumber;
1797 gmx_output_env_t *oenv;
1798 gmx_bool bVerbose = FALSE;
1800 char warn_buf[STRLEN];
1803 { efMDP, nullptr, nullptr, ffREAD },
1804 { efMDP, "-po", "mdout", ffWRITE },
1805 { efSTX, "-c", nullptr, ffREAD },
1806 { efSTX, "-r", "restraint", ffOPTRD },
1807 { efSTX, "-rb", "restraint", ffOPTRD },
1808 { efNDX, nullptr, nullptr, ffOPTRD },
1809 { efTOP, nullptr, nullptr, ffREAD },
1810 { efTOP, "-pp", "processed", ffOPTWR },
1811 { efTPR, "-o", nullptr, ffWRITE },
1812 { efTRN, "-t", nullptr, ffOPTRD },
1813 { efEDR, "-e", nullptr, ffOPTRD },
1814 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1815 { efGRO, "-imd", "imdgroup", ffOPTWR },
1816 { efTRN, "-ref", "rotref", ffOPTRW }
1818 #define NFILE asize(fnm)
1820 /* Command line options */
1821 gmx_bool bRenum = TRUE;
1822 gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1826 { "-v", FALSE, etBOOL, {&bVerbose},
1827 "Be loud and noisy" },
1828 { "-time", FALSE, etREAL, {&fr_time},
1829 "Take frame at or first after this time." },
1830 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1831 "Remove constant bonded interactions with virtual sites" },
1832 { "-maxwarn", FALSE, etINT, {&maxwarn},
1833 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1834 { "-zero", FALSE, etBOOL, {&bZero},
1835 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1836 { "-renum", FALSE, etBOOL, {&bRenum},
1837 "Renumber atomtypes and minimize number of atomtypes" }
1840 /* Parse the command line */
1841 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1842 asize(desc), desc, 0, nullptr, &oenv))
1847 /* Initiate some variables */
1848 gmx::MDModules mdModules;
1849 t_inputrec irInstance;
1850 t_inputrec *ir = &irInstance;
1852 snew(opts->include, STRLEN);
1853 snew(opts->define, STRLEN);
1855 wi = init_warning(TRUE, maxwarn);
1857 /* PARAMETER file processing */
1858 mdparin = opt2fn("-f", NFILE, fnm);
1859 set_warning_line(wi, mdparin, -1);
1862 get_ir(mdparin, opt2fn("-po", NFILE, fnm), &mdModules, ir, opts, WriteMdpHeader::yes, wi);
1864 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
1868 fprintf(stderr, "checking input for internal consistency...\n");
1870 check_ir(mdparin, ir, opts, wi);
1872 if (ir->ld_seed == -1)
1874 ir->ld_seed = static_cast<int>(gmx::makeRandomSeed());
1875 fprintf(stderr, "Setting the LD random seed to %" GMX_PRId64 "\n", ir->ld_seed);
1878 if (ir->expandedvals->lmc_seed == -1)
1880 ir->expandedvals->lmc_seed = static_cast<int>(gmx::makeRandomSeed());
1881 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1884 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1885 bGenVel = (bNeedVel && opts->bGenVel);
1886 if (bGenVel && ir->bContinuation)
1889 "Generating velocities is inconsistent with attempting "
1890 "to continue a previous run. Choose only one of "
1891 "gen-vel = yes and continuation = yes.");
1892 warning_error(wi, warn_buf);
1898 atype = init_atomtype();
1901 pr_symtab(debug, 0, "Just opened", &sys->symtab);
1904 const char *fn = ftp2fn(efTOP, NFILE, fnm);
1905 if (!gmx_fexist(fn))
1907 gmx_fatal(FARGS, "%s does not exist", fn);
1911 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1912 opts, ir, bZero, bGenVel, bVerbose, &state,
1913 atype, sys, &nmi, &mi, &intermolecular_interactions,
1914 plist, &comb, &reppow, &fudgeQQ,
1920 pr_symtab(debug, 0, "After new_status", &sys->symtab);
1924 /* set parameters for virtual site construction (not for vsiten) */
1925 for (mt = 0; mt < sys->nmoltype; mt++)
1928 set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
1930 /* now throw away all obsolete bonds, angles and dihedrals: */
1931 /* note: constraints are ALWAYS removed */
1934 for (mt = 0; mt < sys->nmoltype; mt++)
1936 clean_vsite_bondeds(mi[mt].plist, sys->moltype[mt].atoms.nr, bRmVSBds);
1940 if (ir->cutoff_scheme == ecutsVERLET)
1942 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1943 ecutscheme_names[ir->cutoff_scheme]);
1945 /* Remove all charge groups */
1946 gmx_mtop_remove_chargegroups(sys);
1949 if (count_constraints(sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
1951 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1953 sprintf(warn_buf, "Can not do %s with %s, use %s",
1954 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1955 warning_error(wi, warn_buf);
1957 if (ir->bPeriodicMols)
1959 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1960 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1961 warning_error(wi, warn_buf);
1965 if (EI_SD (ir->eI) && ir->etc != etcNO)
1967 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1970 /* If we are doing QM/MM, check that we got the atom numbers */
1971 have_atomnumber = TRUE;
1972 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1974 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1976 if (!have_atomnumber && ir->bQMMM)
1980 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1981 "field you are using does not contain atom numbers fields. This is an\n"
1982 "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
1983 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1984 "an integer just before the mass column in ffXXXnb.itp.\n"
1985 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1988 /* Check for errors in the input now, since they might cause problems
1989 * during processing further down.
1991 check_warning_error(wi, FARGS);
1993 if (nint_ftype(sys, mi, F_POSRES) > 0 ||
1994 nint_ftype(sys, mi, F_FBPOSRES) > 0)
1996 if (ir->epc == epcPARRINELLORAHMAN || ir->epc == epcMTTK)
1998 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.",
1999 EPCOUPLTYPE(ir->epc), EPCOUPLTYPE(epcBERENDSEN));
2000 warning_note(wi, warn_buf);
2003 const char *fn = opt2fn("-r", NFILE, fnm);
2006 if (!gmx_fexist(fn))
2009 "Cannot find position restraint file %s (option -r).\n"
2010 "From GROMACS-2018, you need to specify the position restraint "
2011 "coordinate files explicitly to avoid mistakes, although you can "
2012 "still use the same file as you specify for the -c option.", fn);
2015 if (opt2bSet("-rb", NFILE, fnm))
2017 fnB = opt2fn("-rb", NFILE, fnm);
2018 if (!gmx_fexist(fnB))
2021 "Cannot find B-state position restraint file %s (option -rb).\n"
2022 "From GROMACS-2018, you need to specify the position restraint "
2023 "coordinate files explicitly to avoid mistakes, although you can "
2024 "still use the same file as you specify for the -c option.", fn);
2034 fprintf(stderr, "Reading position restraint coords from %s", fn);
2035 if (strcmp(fn, fnB) == 0)
2037 fprintf(stderr, "\n");
2041 fprintf(stderr, " and %s\n", fnB);
2044 gen_posres(sys, mi, fn, fnB,
2045 ir->refcoord_scaling, ir->ePBC,
2046 ir->posres_com, ir->posres_comB,
2050 /* If we are using CMAP, setup the pre-interpolation grid */
2051 if (plist[F_CMAP].ncmap > 0)
2053 init_cmap_grid(&sys->ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
2054 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys->ffparams.cmap_grid);
2057 set_wall_atomtype(atype, opts, ir, wi);
2060 renum_atype(plist, sys, ir->wall_atomtype, atype, bVerbose);
2061 get_atomtype_ntypes(atype);
2064 if (ir->implicit_solvent != eisNO)
2066 /* Now we have renumbered the atom types, we can check the GBSA params */
2067 check_gbsa_params(atype);
2069 /* Check that all atoms that have charge and/or LJ-parameters also have
2070 * sensible GB-parameters
2072 check_gbsa_params_charged(sys, atype);
2075 /* PELA: Copy the atomtype data to the topology atomtype list */
2076 copy_atomtype_atomtypes(atype, &(sys->atomtypes));
2080 pr_symtab(debug, 0, "After renum_atype", &sys->symtab);
2085 fprintf(stderr, "converting bonded parameters...\n");
2088 ntype = get_atomtype_ntypes(atype);
2089 convert_params(ntype, plist, mi, intermolecular_interactions,
2090 comb, reppow, fudgeQQ, sys);
2094 pr_symtab(debug, 0, "After convert_params", &sys->symtab);
2097 /* set ptype to VSite for virtual sites */
2098 for (mt = 0; mt < sys->nmoltype; mt++)
2100 set_vsites_ptype(FALSE, &sys->moltype[mt]);
2104 pr_symtab(debug, 0, "After virtual sites", &sys->symtab);
2106 /* Check velocity for virtual sites and shells */
2109 check_vel(sys, as_rvec_array(state.v.data()));
2112 /* check for shells and inpurecs */
2113 check_shells_inputrec(sys, ir, wi);
2118 checkForUnboundAtoms(sys, bVerbose, wi);
2120 for (i = 0; i < sys->nmoltype; i++)
2122 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &sys->moltype[i].cgs, wi);
2125 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
2127 check_bonds_timestep(sys, ir->delta_t, wi);
2130 checkDecoupledModeAccuracy(sys, ir, wi);
2132 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
2134 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.");
2137 check_warning_error(wi, FARGS);
2141 fprintf(stderr, "initialising group options...\n");
2143 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
2147 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0)
2149 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
2153 if (EI_MD(ir->eI) && ir->etc == etcNO)
2157 buffer_temp = opts->tempi;
2161 buffer_temp = calc_temp(sys, ir, as_rvec_array(state.v.data()));
2163 if (buffer_temp > 0)
2165 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
2166 warning_note(wi, warn_buf);
2170 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
2171 (int)(verlet_buffer_ratio_NVE_T0*100 + 0.5));
2172 warning_note(wi, warn_buf);
2177 buffer_temp = get_max_reference_temp(ir, wi);
2180 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
2182 /* NVE with initial T=0: we add a fixed ratio to rlist.
2183 * Since we don't actually use verletbuf_tol, we set it to -1
2184 * so it can't be misused later.
2186 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
2187 ir->verletbuf_tol = -1;
2191 /* We warn for NVE simulations with a drift tolerance that
2192 * might result in a 1(.1)% drift over the total run-time.
2193 * Note that we can't warn when nsteps=0, since we don't
2194 * know how many steps the user intends to run.
2196 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
2199 const real driftTolerance = 0.01;
2200 /* We use 2 DOF per atom = 2kT pot+kin energy,
2201 * to be on the safe side with constraints.
2203 const real totalEnergyDriftPerAtomPerPicosecond = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
2205 if (ir->verletbuf_tol > 1.1*driftTolerance*totalEnergyDriftPerAtomPerPicosecond)
2207 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.",
2208 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
2209 (int)(ir->verletbuf_tol/totalEnergyDriftPerAtomPerPicosecond*100 + 0.5),
2210 (int)(100*driftTolerance + 0.5),
2211 driftTolerance*totalEnergyDriftPerAtomPerPicosecond);
2212 warning_note(wi, warn_buf);
2216 set_verlet_buffer(sys, ir, buffer_temp, state.box, wi);
2221 /* Init the temperature coupling state */
2222 init_gtc_state(&state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
2226 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
2228 check_eg_vs_cg(sys);
2232 pr_symtab(debug, 0, "After index", &sys->symtab);
2235 triple_check(mdparin, ir, sys, wi);
2236 close_symtab(&sys->symtab);
2239 pr_symtab(debug, 0, "After close", &sys->symtab);
2242 /* make exclusions between QM atoms */
2245 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
2247 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
2251 generate_qmexcl(sys, ir, wi);
2255 if (ftp2bSet(efTRN, NFILE, fnm))
2259 fprintf(stderr, "getting data from old trajectory ...\n");
2261 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
2262 bNeedVel, bGenVel, fr_time, ir, &state, sys, oenv);
2265 if (ir->ePBC == epbcXY && ir->nwall != 2)
2267 clear_rvec(state.box[ZZ]);
2270 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
2272 set_warning_line(wi, mdparin, -1);
2273 check_chargegroup_radii(sys, ir, as_rvec_array(state.x.data()), wi);
2276 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
2278 /* Calculate the optimal grid dimensions */
2280 EwaldBoxZScaler boxScaler(*ir);
2281 boxScaler.scaleBox(state.box, scaledBox);
2283 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
2285 /* Mark fourier_spacing as not used */
2286 ir->fourier_spacing = 0;
2288 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
2290 set_warning_line(wi, mdparin, -1);
2291 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
2293 const int minGridSize = minimalPmeGridSize(ir->pme_order);
2294 calcFftGrid(stdout, scaledBox, ir->fourier_spacing, minGridSize,
2295 &(ir->nkx), &(ir->nky), &(ir->nkz));
2296 if (ir->nkx < minGridSize ||
2297 ir->nky < minGridSize ||
2298 ir->nkz < minGridSize)
2300 warning_error(wi, "The PME grid size should be >= 2*(pme-order - 1); either manually increase the grid size or decrease pme-order");
2304 /* MRS: eventually figure out better logic for initializing the fep
2305 values that makes declaring the lambda and declaring the state not
2306 potentially conflict if not handled correctly. */
2307 if (ir->efep != efepNO)
2309 state.fep_state = ir->fepvals->init_fep_state;
2310 for (i = 0; i < efptNR; i++)
2312 /* init_lambda trumps state definitions*/
2313 if (ir->fepvals->init_lambda >= 0)
2315 state.lambda[i] = ir->fepvals->init_lambda;
2319 if (ir->fepvals->all_lambda[i] == nullptr)
2321 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2325 state.lambda[i] = ir->fepvals->all_lambda[i][state.fep_state];
2331 struct pull_t *pull = nullptr;
2335 pull = set_pull_init(ir, sys, as_rvec_array(state.x.data()), state.box, state.lambda[efptMASS], oenv);
2338 /* Modules that supply external potential for pull coordinates
2339 * should register those potentials here. finish_pull() will check
2340 * that providers have been registerd for all external potentials.
2345 setStateDependentAwhParams(ir->awhParams, ir->pull, pull,
2346 state.box, ir->ePBC, &ir->opts, wi);
2356 set_reference_positions(ir->rot, as_rvec_array(state.x.data()), state.box,
2357 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2361 /* reset_multinr(sys); */
2363 if (EEL_PME(ir->coulombtype))
2365 float ratio = pme_load_estimate(sys, ir, state.box);
2366 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2367 /* With free energy we might need to do PME both for the A and B state
2368 * charges. This will double the cost, but the optimal performance will
2369 * then probably be at a slightly larger cut-off and grid spacing.
2371 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2372 (ir->efep != efepNO && ratio > 2.0/3.0))
2375 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2376 "and for highly parallel simulations between 0.25 and 0.33,\n"
2377 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2378 if (ir->efep != efepNO)
2381 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2387 char warn_buf[STRLEN];
2388 double cio = compute_io(ir, sys->natoms, &sys->groups, F_NRE, 1);
2389 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2392 set_warning_line(wi, mdparin, -1);
2393 warning_note(wi, warn_buf);
2397 printf("%s\n", warn_buf);
2403 fprintf(stderr, "writing run input file...\n");
2406 done_warning(wi, FARGS);
2407 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, &state, sys);
2409 /* Output IMD group, if bIMD is TRUE */
2410 write_IMDgroup_to_file(ir->bIMD, ir, &state, sys, NFILE, fnm);
2412 done_atomtype(atype);
2414 done_inputrec_strings();