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47 #include <sys/types.h>
49 #include "gromacs/commandline/pargs.h"
50 #include "gromacs/fileio/confio.h"
51 #include "gromacs/fileio/enxio.h"
52 #include "gromacs/fileio/tpxio.h"
53 #include "gromacs/fileio/trnio.h"
54 #include "gromacs/fileio/trxio.h"
55 #include "gromacs/gmxpreprocess/add_par.h"
56 #include "gromacs/gmxpreprocess/convparm.h"
57 #include "gromacs/gmxpreprocess/gen_maxwell_velocities.h"
58 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
59 #include "gromacs/gmxpreprocess/grompp-impl.h"
60 #include "gromacs/gmxpreprocess/readir.h"
61 #include "gromacs/gmxpreprocess/sortwater.h"
62 #include "gromacs/gmxpreprocess/tomorse.h"
63 #include "gromacs/gmxpreprocess/topio.h"
64 #include "gromacs/gmxpreprocess/toputil.h"
65 #include "gromacs/gmxpreprocess/vsite_parm.h"
66 #include "gromacs/imd/imd.h"
67 #include "gromacs/legacyheaders/calcgrid.h"
68 #include "gromacs/legacyheaders/genborn.h"
69 #include "gromacs/legacyheaders/macros.h"
70 #include "gromacs/legacyheaders/names.h"
71 #include "gromacs/legacyheaders/perf_est.h"
72 #include "gromacs/legacyheaders/splitter.h"
73 #include "gromacs/legacyheaders/txtdump.h"
74 #include "gromacs/legacyheaders/warninp.h"
75 #include "gromacs/math/vec.h"
76 #include "gromacs/mdlib/calc_verletbuf.h"
77 #include "gromacs/mdlib/compute_io.h"
78 #include "gromacs/pbcutil/pbc.h"
79 #include "gromacs/random/random.h"
80 #include "gromacs/topology/mtop_util.h"
81 #include "gromacs/topology/symtab.h"
82 #include "gromacs/topology/topology.h"
83 #include "gromacs/utility/cstringutil.h"
84 #include "gromacs/utility/fatalerror.h"
85 #include "gromacs/utility/futil.h"
86 #include "gromacs/utility/smalloc.h"
87 #include "gromacs/utility/snprintf.h"
89 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
94 /* For all the molecule types */
95 for (i = 0; i < nrmols; i++)
97 n += mols[i].plist[ifunc].nr;
98 mols[i].plist[ifunc].nr = 0;
103 static int check_atom_names(const char *fn1, const char *fn2,
104 gmx_mtop_t *mtop, t_atoms *at)
106 int mb, m, i, j, nmismatch;
108 #define MAXMISMATCH 20
110 if (mtop->natoms != at->nr)
112 gmx_incons("comparing atom names");
117 for (mb = 0; mb < mtop->nmolblock; mb++)
119 tat = &mtop->moltype[mtop->molblock[mb].type].atoms;
120 for (m = 0; m < mtop->molblock[mb].nmol; m++)
122 for (j = 0; j < tat->nr; j++)
124 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
126 if (nmismatch < MAXMISMATCH)
129 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
130 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
132 else if (nmismatch == MAXMISMATCH)
134 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
146 static void check_eg_vs_cg(gmx_mtop_t *mtop)
148 int astart, mb, m, cg, j, firstj;
149 unsigned char firsteg, eg;
152 /* Go through all the charge groups and make sure all their
153 * atoms are in the same energy group.
157 for (mb = 0; mb < mtop->nmolblock; mb++)
159 molt = &mtop->moltype[mtop->molblock[mb].type];
160 for (m = 0; m < mtop->molblock[mb].nmol; m++)
162 for (cg = 0; cg < molt->cgs.nr; cg++)
164 /* Get the energy group of the first atom in this charge group */
165 firstj = astart + molt->cgs.index[cg];
166 firsteg = ggrpnr(&mtop->groups, egcENER, firstj);
167 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
169 eg = ggrpnr(&mtop->groups, egcENER, astart+j);
172 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
173 firstj+1, astart+j+1, cg+1, *molt->name);
177 astart += molt->atoms.nr;
182 static void check_cg_sizes(const char *topfn, t_block *cgs, warninp_t wi)
185 char warn_buf[STRLEN];
188 for (cg = 0; cg < cgs->nr; cg++)
190 maxsize = max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
193 if (maxsize > MAX_CHARGEGROUP_SIZE)
195 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
197 else if (maxsize > 10)
199 set_warning_line(wi, topfn, -1);
201 "The largest charge group contains %d atoms.\n"
202 "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"
203 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
204 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
206 warning_note(wi, warn_buf);
210 static void check_bonds_timestep(gmx_mtop_t *mtop, double dt, warninp_t wi)
212 /* This check is not intended to ensure accurate integration,
213 * rather it is to signal mistakes in the mdp settings.
214 * A common mistake is to forget to turn on constraints
215 * for MD after energy minimization with flexible bonds.
216 * This check can also detect too large time steps for flexible water
217 * models, but such errors will often be masked by the constraints
218 * mdp options, which turns flexible water into water with bond constraints,
219 * but without an angle constraint. Unfortunately such incorrect use
220 * of water models can not easily be detected without checking
221 * for specific model names.
223 * The stability limit of leap-frog or velocity verlet is 4.44 steps
224 * per oscillational period.
225 * But accurate bonds distributions are lost far before that limit.
226 * To allow relatively common schemes (although not common with Gromacs)
227 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
228 * we set the note limit to 10.
230 int min_steps_warn = 5;
231 int min_steps_note = 10;
234 gmx_moltype_t *moltype, *w_moltype;
236 t_ilist *ilist, *ilb, *ilc, *ils;
238 int i, a1, a2, w_a1, w_a2, j;
239 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
240 gmx_bool bFound, bWater, bWarn;
241 char warn_buf[STRLEN];
243 ip = mtop->ffparams.iparams;
245 twopi2 = sqr(2*M_PI);
247 limit2 = sqr(min_steps_note*dt);
253 for (molt = 0; molt < mtop->nmoltype; molt++)
255 moltype = &mtop->moltype[molt];
256 atom = moltype->atoms.atom;
257 ilist = moltype->ilist;
258 ilc = &ilist[F_CONSTR];
259 ils = &ilist[F_SETTLE];
260 for (ftype = 0; ftype < F_NRE; ftype++)
262 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
268 for (i = 0; i < ilb->nr; i += 3)
270 fc = ip[ilb->iatoms[i]].harmonic.krA;
271 re = ip[ilb->iatoms[i]].harmonic.rA;
272 if (ftype == F_G96BONDS)
274 /* Convert squared sqaure fc to harmonic fc */
277 a1 = ilb->iatoms[i+1];
278 a2 = ilb->iatoms[i+2];
281 if (fc > 0 && m1 > 0 && m2 > 0)
283 period2 = twopi2*m1*m2/((m1 + m2)*fc);
287 period2 = GMX_FLOAT_MAX;
291 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
292 fc, m1, m2, sqrt(period2));
294 if (period2 < limit2)
297 for (j = 0; j < ilc->nr; j += 3)
299 if ((ilc->iatoms[j+1] == a1 && ilc->iatoms[j+2] == a2) ||
300 (ilc->iatoms[j+1] == a2 && ilc->iatoms[j+2] == a1))
305 for (j = 0; j < ils->nr; j += 4)
307 if ((a1 == ils->iatoms[j+1] || a1 == ils->iatoms[j+2] || a1 == ils->iatoms[j+3]) &&
308 (a2 == ils->iatoms[j+1] || a2 == ils->iatoms[j+2] || a2 == ils->iatoms[j+3]))
314 (w_moltype == NULL || period2 < w_period2))
326 if (w_moltype != NULL)
328 bWarn = (w_period2 < sqr(min_steps_warn*dt));
329 /* A check that would recognize most water models */
330 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
331 w_moltype->atoms.nr <= 5);
332 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"
335 w_a1+1, *w_moltype->atoms.atomname[w_a1],
336 w_a2+1, *w_moltype->atoms.atomname[w_a2],
337 sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
339 "Maybe you asked for fexible water." :
340 "Maybe you forgot to change the constraints mdp option.");
343 warning(wi, warn_buf);
347 warning_note(wi, warn_buf);
352 static void check_vel(gmx_mtop_t *mtop, rvec v[])
354 gmx_mtop_atomloop_all_t aloop;
358 aloop = gmx_mtop_atomloop_all_init(mtop);
359 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
361 if (atom->ptype == eptShell ||
362 atom->ptype == eptBond ||
363 atom->ptype == eptVSite)
370 static void check_shells_inputrec(gmx_mtop_t *mtop,
374 gmx_mtop_atomloop_all_t aloop;
377 char warn_buf[STRLEN];
379 aloop = gmx_mtop_atomloop_all_init(mtop);
380 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
382 if (atom->ptype == eptShell ||
383 atom->ptype == eptBond)
388 if (IR_TWINRANGE(*ir) && (nshells > 0))
390 snprintf(warn_buf, STRLEN,
391 "The combination of using shells and a twin-range cut-off is not supported");
392 warning_error(wi, warn_buf);
394 if ((nshells > 0) && (ir->nstcalcenergy != 1))
396 set_warning_line(wi, "unknown", -1);
397 snprintf(warn_buf, STRLEN,
398 "There are %d shells, changing nstcalcenergy from %d to 1",
399 nshells, ir->nstcalcenergy);
400 ir->nstcalcenergy = 1;
401 warning(wi, warn_buf);
405 /* TODO Decide whether this function can be consolidated with
406 * gmx_mtop_ftype_count */
407 static gmx_bool nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
412 for (mb = 0; mb < mtop->nmolblock; mb++)
414 nint += mtop->molblock[mb].nmol*mi[mtop->molblock[mb].type].plist[ftype].nr;
420 /* This routine reorders the molecule type array
421 * in the order of use in the molblocks,
422 * unused molecule types are deleted.
424 static void renumber_moltypes(gmx_mtop_t *sys,
425 int *nmolinfo, t_molinfo **molinfo)
427 int *order, norder, i;
431 snew(order, *nmolinfo);
433 for (mb = 0; mb < sys->nmolblock; mb++)
435 for (i = 0; i < norder; i++)
437 if (order[i] == sys->molblock[mb].type)
444 /* This type did not occur yet, add it */
445 order[norder] = sys->molblock[mb].type;
446 /* Renumber the moltype in the topology */
449 sys->molblock[mb].type = i;
452 /* We still need to reorder the molinfo structs */
454 for (mi = 0; mi < *nmolinfo; mi++)
456 for (i = 0; i < norder; i++)
465 done_mi(&(*molinfo)[mi]);
469 minew[i] = (*molinfo)[mi];
478 static void molinfo2mtop(int nmi, t_molinfo *mi, gmx_mtop_t *mtop)
483 mtop->nmoltype = nmi;
484 snew(mtop->moltype, nmi);
485 for (m = 0; m < nmi; m++)
487 molt = &mtop->moltype[m];
488 molt->name = mi[m].name;
489 molt->atoms = mi[m].atoms;
490 /* ilists are copied later */
491 molt->cgs = mi[m].cgs;
492 molt->excls = mi[m].excls;
497 new_status(const char *topfile, const char *topppfile, const char *confin,
498 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
499 gmx_bool bGenVel, gmx_bool bVerbose, t_state *state,
500 gpp_atomtype_t atype, gmx_mtop_t *sys,
501 int *nmi, t_molinfo **mi, t_molinfo **intermolecular_interactions,
503 int *comb, double *reppow, real *fudgeQQ,
507 t_molinfo *molinfo = NULL;
509 gmx_molblock_t *molblock, *molbs;
511 int mb, i, nrmols, nmismatch;
513 gmx_bool bGB = FALSE;
514 char warn_buf[STRLEN];
518 /* Set gmx_boolean for GB */
519 if (ir->implicit_solvent)
524 /* TOPOLOGY processing */
525 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
526 plist, comb, reppow, fudgeQQ,
527 atype, &nrmols, &molinfo, intermolecular_interactions,
529 &nmolblock, &molblock, bGB,
533 snew(sys->molblock, nmolblock);
536 for (mb = 0; mb < nmolblock; mb++)
538 if (sys->nmolblock > 0 &&
539 molblock[mb].type == sys->molblock[sys->nmolblock-1].type)
541 /* Merge consecutive blocks with the same molecule type */
542 sys->molblock[sys->nmolblock-1].nmol += molblock[mb].nmol;
543 sys->natoms += molblock[mb].nmol*sys->molblock[sys->nmolblock-1].natoms_mol;
545 else if (molblock[mb].nmol > 0)
547 /* Add a new molblock to the topology */
548 molbs = &sys->molblock[sys->nmolblock];
549 *molbs = molblock[mb];
550 molbs->natoms_mol = molinfo[molbs->type].atoms.nr;
551 molbs->nposres_xA = 0;
552 molbs->nposres_xB = 0;
553 sys->natoms += molbs->nmol*molbs->natoms_mol;
557 if (sys->nmolblock == 0)
559 gmx_fatal(FARGS, "No molecules were defined in the system");
562 renumber_moltypes(sys, &nrmols, &molinfo);
566 convert_harmonics(nrmols, molinfo, atype);
569 if (ir->eDisre == edrNone)
571 i = rm_interactions(F_DISRES, nrmols, molinfo);
574 set_warning_line(wi, "unknown", -1);
575 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
576 warning_note(wi, warn_buf);
579 if (opts->bOrire == FALSE)
581 i = rm_interactions(F_ORIRES, nrmols, molinfo);
584 set_warning_line(wi, "unknown", -1);
585 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
586 warning_note(wi, warn_buf);
590 /* Copy structures from msys to sys */
591 molinfo2mtop(nrmols, molinfo, sys);
593 gmx_mtop_finalize(sys);
595 /* COORDINATE file processing */
598 fprintf(stderr, "processing coordinates...\n");
601 get_stx_coordnum(confin, &state->natoms);
602 if (state->natoms != sys->natoms)
604 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
605 " does not match topology (%s, %d)",
606 confin, state->natoms, topfile, sys->natoms);
610 /* make space for coordinates and velocities */
613 init_t_atoms(confat, state->natoms, FALSE);
614 init_state(state, state->natoms, 0, 0, 0, 0);
615 read_stx_conf(confin, title, confat, state->x, state->v, NULL, state->box);
616 /* This call fixes the box shape for runs with pressure scaling */
617 set_box_rel(ir, state);
619 nmismatch = check_atom_names(topfile, confin, sys, confat);
620 free_t_atoms(confat, TRUE);
625 sprintf(buf, "%d non-matching atom name%s\n"
626 "atom names from %s will be used\n"
627 "atom names from %s will be ignored\n",
628 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
632 /* Do more checks, mostly related to constraints */
635 fprintf(stderr, "double-checking input for internal consistency...\n");
638 int bHasNormalConstraints = 0 < (nint_ftype(sys, molinfo, F_CONSTR) +
639 nint_ftype(sys, molinfo, F_CONSTRNC));
640 int bHasAnyConstraints = bHasNormalConstraints || 0 < nint_ftype(sys, molinfo, F_SETTLE);
641 double_check(ir, state->box,
642 bHasNormalConstraints,
651 gmx_mtop_atomloop_all_t aloop;
655 snew(mass, state->natoms);
656 aloop = gmx_mtop_atomloop_all_init(sys);
657 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
663 if (opts->seed == -1)
665 useed = (int)gmx_rng_make_seed();
666 fprintf(stderr, "Setting gen_seed to %u\n", useed);
668 maxwell_speed(opts->tempi, useed, sys, state->v);
670 stop_cm(stdout, state->natoms, mass, state->x, state->v);
678 static void copy_state(const char *slog, t_trxframe *fr,
679 gmx_bool bReadVel, t_state *state,
684 if (fr->not_ok & FRAME_NOT_OK)
686 gmx_fatal(FARGS, "Can not start from an incomplete frame");
690 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
694 for (i = 0; i < state->natoms; i++)
696 copy_rvec(fr->x[i], state->x[i]);
702 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
704 for (i = 0; i < state->natoms; i++)
706 copy_rvec(fr->v[i], state->v[i]);
711 copy_mat(fr->box, state->box);
714 *use_time = fr->time;
717 static void cont_status(const char *slog, const char *ener,
718 gmx_bool bNeedVel, gmx_bool bGenVel, real fr_time,
719 t_inputrec *ir, t_state *state,
721 const output_env_t oenv)
722 /* If fr_time == -1 read the last frame available which is complete */
730 bReadVel = (bNeedVel && !bGenVel);
733 "Reading Coordinates%s and Box size from old trajectory\n",
734 bReadVel ? ", Velocities" : "");
737 fprintf(stderr, "Will read whole trajectory\n");
741 fprintf(stderr, "Will read till time %g\n", fr_time);
747 fprintf(stderr, "Velocities generated: "
748 "ignoring velocities in input trajectory\n");
750 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
754 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
760 "WARNING: Did not find a frame with velocities in file %s,\n"
761 " all velocities will be set to zero!\n\n", slog);
762 for (i = 0; i < sys->natoms; i++)
764 clear_rvec(state->v[i]);
767 /* Search for a frame without velocities */
769 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
773 state->natoms = fr.natoms;
775 if (sys->natoms != state->natoms)
777 gmx_fatal(FARGS, "Number of atoms in Topology "
778 "is not the same as in Trajectory");
780 copy_state(slog, &fr, bReadVel, state, &use_time);
782 /* Find the appropriate frame */
783 while ((fr_time == -1 || fr.time < fr_time) &&
784 read_next_frame(oenv, fp, &fr))
786 copy_state(slog, &fr, bReadVel, state, &use_time);
791 /* Set the relative box lengths for preserving the box shape.
792 * Note that this call can lead to differences in the last bit
793 * with respect to using gmx convert-tpr to create a [REF].tpx[ref] file.
795 set_box_rel(ir, state);
797 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
798 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
800 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
802 get_enx_state(ener, use_time, &sys->groups, ir, state);
803 preserve_box_shape(ir, state->box_rel, state->boxv);
807 static void read_posres(gmx_mtop_t *mtop, t_molinfo *molinfo, gmx_bool bTopB,
809 int rc_scaling, int ePBC,
813 gmx_bool bFirst = TRUE, *hadAtom;
819 int natoms, npbcdim = 0;
820 char warn_buf[STRLEN], title[STRLEN];
821 int a, i, ai, j, k, mb, nat_molb;
822 gmx_molblock_t *molb;
826 get_stx_coordnum(fn, &natoms);
827 if (natoms != mtop->natoms)
829 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, min(mtop->natoms, natoms), fn);
830 warning(wi, warn_buf);
834 init_t_atoms(&dumat, natoms, FALSE);
835 read_stx_conf(fn, title, &dumat, x, v, NULL, box);
837 npbcdim = ePBC2npbcdim(ePBC);
839 if (rc_scaling != erscNO)
841 copy_mat(box, invbox);
842 for (j = npbcdim; j < DIM; j++)
844 clear_rvec(invbox[j]);
847 m_inv_ur0(invbox, invbox);
850 /* Copy the reference coordinates to mtop */
854 snew(hadAtom, natoms);
855 for (mb = 0; mb < mtop->nmolblock; mb++)
857 molb = &mtop->molblock[mb];
858 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
859 pr = &(molinfo[molb->type].plist[F_POSRES]);
860 prfb = &(molinfo[molb->type].plist[F_FBPOSRES]);
861 if (pr->nr > 0 || prfb->nr > 0)
863 atom = mtop->moltype[molb->type].atoms.atom;
864 for (i = 0; (i < pr->nr); i++)
866 ai = pr->param[i].AI;
869 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
870 ai+1, *molinfo[molb->type].name, fn, natoms);
873 if (rc_scaling == erscCOM)
875 /* Determine the center of mass of the posres reference coordinates */
876 for (j = 0; j < npbcdim; j++)
878 sum[j] += atom[ai].m*x[a+ai][j];
880 totmass += atom[ai].m;
883 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
884 for (i = 0; (i < prfb->nr); i++)
886 ai = prfb->param[i].AI;
889 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
890 ai+1, *molinfo[molb->type].name, fn, natoms);
892 if (rc_scaling == erscCOM && hadAtom[ai] == FALSE)
894 /* Determine the center of mass of the posres reference coordinates */
895 for (j = 0; j < npbcdim; j++)
897 sum[j] += atom[ai].m*x[a+ai][j];
899 totmass += atom[ai].m;
904 molb->nposres_xA = nat_molb;
905 snew(molb->posres_xA, molb->nposres_xA);
906 for (i = 0; i < nat_molb; i++)
908 copy_rvec(x[a+i], molb->posres_xA[i]);
913 molb->nposres_xB = nat_molb;
914 snew(molb->posres_xB, molb->nposres_xB);
915 for (i = 0; i < nat_molb; i++)
917 copy_rvec(x[a+i], molb->posres_xB[i]);
923 if (rc_scaling == erscCOM)
927 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
929 for (j = 0; j < npbcdim; j++)
931 com[j] = sum[j]/totmass;
933 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]);
936 if (rc_scaling != erscNO)
938 assert(npbcdim <= DIM);
940 for (mb = 0; mb < mtop->nmolblock; mb++)
942 molb = &mtop->molblock[mb];
943 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
944 if (molb->nposres_xA > 0 || molb->nposres_xB > 0)
946 xp = (!bTopB ? molb->posres_xA : molb->posres_xB);
947 for (i = 0; i < nat_molb; i++)
949 for (j = 0; j < npbcdim; j++)
951 if (rc_scaling == erscALL)
953 /* Convert from Cartesian to crystal coordinates */
954 xp[i][j] *= invbox[j][j];
955 for (k = j+1; k < npbcdim; k++)
957 xp[i][j] += invbox[k][j]*xp[i][k];
960 else if (rc_scaling == erscCOM)
962 /* Subtract the center of mass */
970 if (rc_scaling == erscCOM)
972 /* Convert the COM from Cartesian to crystal coordinates */
973 for (j = 0; j < npbcdim; j++)
975 com[j] *= invbox[j][j];
976 for (k = j+1; k < npbcdim; k++)
978 com[j] += invbox[k][j]*com[k];
984 free_t_atoms(&dumat, TRUE);
990 static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
991 char *fnA, char *fnB,
992 int rc_scaling, int ePBC,
998 read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
999 /* It is safer to simply read the b-state posres rather than trying
1000 * to be smart and copy the positions.
1002 read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
1005 static void set_wall_atomtype(gpp_atomtype_t at, t_gromppopts *opts,
1006 t_inputrec *ir, warninp_t wi)
1009 char warn_buf[STRLEN];
1013 fprintf(stderr, "Searching the wall atom type(s)\n");
1015 for (i = 0; i < ir->nwall; i++)
1017 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i], at);
1018 if (ir->wall_atomtype[i] == NOTSET)
1020 sprintf(warn_buf, "Specified wall atom type %s is not defined", opts->wall_atomtype[i]);
1021 warning_error(wi, warn_buf);
1026 static int nrdf_internal(t_atoms *atoms)
1031 for (i = 0; i < atoms->nr; i++)
1033 /* Vsite ptype might not be set here yet, so also check the mass */
1034 if ((atoms->atom[i].ptype == eptAtom ||
1035 atoms->atom[i].ptype == eptNucleus)
1036 && atoms->atom[i].m > 0)
1043 case 0: nrdf = 0; break;
1044 case 1: nrdf = 0; break;
1045 case 2: nrdf = 1; break;
1046 default: nrdf = nmass*3 - 6; break;
1053 spline1d( double dx,
1065 for (i = 1; i < n-1; i++)
1067 p = 0.5*y2[i-1]+2.0;
1069 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
1070 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
1075 for (i = n-2; i >= 0; i--)
1077 y2[i] = y2[i]*y2[i+1]+u[i];
1083 interpolate1d( double xmin,
1096 a = (xmin+(ix+1)*dx-x)/dx;
1097 b = (x-xmin-ix*dx)/dx;
1099 *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;
1100 *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];
1105 setup_cmap (int grid_spacing,
1108 gmx_cmap_t * cmap_grid)
1110 double *tmp_u, *tmp_u2, *tmp_yy, *tmp_y1, *tmp_t2, *tmp_grid;
1112 int i, j, k, ii, jj, kk, idx;
1114 double dx, xmin, v, v1, v2, v12;
1117 snew(tmp_u, 2*grid_spacing);
1118 snew(tmp_u2, 2*grid_spacing);
1119 snew(tmp_yy, 2*grid_spacing);
1120 snew(tmp_y1, 2*grid_spacing);
1121 snew(tmp_t2, 2*grid_spacing*2*grid_spacing);
1122 snew(tmp_grid, 2*grid_spacing*2*grid_spacing);
1124 dx = 360.0/grid_spacing;
1125 xmin = -180.0-dx*grid_spacing/2;
1127 for (kk = 0; kk < nc; kk++)
1129 /* Compute an offset depending on which cmap we are using
1130 * Offset will be the map number multiplied with the
1131 * grid_spacing * grid_spacing * 2
1133 offset = kk * grid_spacing * grid_spacing * 2;
1135 for (i = 0; i < 2*grid_spacing; i++)
1137 ii = (i+grid_spacing-grid_spacing/2)%grid_spacing;
1139 for (j = 0; j < 2*grid_spacing; j++)
1141 jj = (j+grid_spacing-grid_spacing/2)%grid_spacing;
1142 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
1146 for (i = 0; i < 2*grid_spacing; i++)
1148 spline1d(dx, &(tmp_grid[2*grid_spacing*i]), 2*grid_spacing, tmp_u, &(tmp_t2[2*grid_spacing*i]));
1151 for (i = grid_spacing/2; i < grid_spacing+grid_spacing/2; i++)
1153 ii = i-grid_spacing/2;
1156 for (j = grid_spacing/2; j < grid_spacing+grid_spacing/2; j++)
1158 jj = j-grid_spacing/2;
1161 for (k = 0; k < 2*grid_spacing; k++)
1163 interpolate1d(xmin, dx, &(tmp_grid[2*grid_spacing*k]),
1164 &(tmp_t2[2*grid_spacing*k]), psi, &tmp_yy[k], &tmp_y1[k]);
1167 spline1d(dx, tmp_yy, 2*grid_spacing, tmp_u, tmp_u2);
1168 interpolate1d(xmin, dx, tmp_yy, tmp_u2, phi, &v, &v1);
1169 spline1d(dx, tmp_y1, 2*grid_spacing, tmp_u, tmp_u2);
1170 interpolate1d(xmin, dx, tmp_y1, tmp_u2, phi, &v2, &v12);
1172 idx = ii*grid_spacing+jj;
1173 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1174 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1175 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1176 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1182 void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1186 cmap_grid->ngrid = ngrid;
1187 cmap_grid->grid_spacing = grid_spacing;
1188 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1190 snew(cmap_grid->cmapdata, ngrid);
1192 for (i = 0; i < cmap_grid->ngrid; i++)
1194 snew(cmap_grid->cmapdata[i].cmap, 4*nelem);
1199 static int count_constraints(gmx_mtop_t *mtop, t_molinfo *mi, warninp_t wi)
1201 int count, count_mol, i, mb;
1202 gmx_molblock_t *molb;
1207 for (mb = 0; mb < mtop->nmolblock; mb++)
1210 molb = &mtop->molblock[mb];
1211 plist = mi[molb->type].plist;
1213 for (i = 0; i < F_NRE; i++)
1217 count_mol += 3*plist[i].nr;
1219 else if (interaction_function[i].flags & IF_CONSTRAINT)
1221 count_mol += plist[i].nr;
1225 if (count_mol > nrdf_internal(&mi[molb->type].atoms))
1228 "Molecule type '%s' has %d constraints.\n"
1229 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1230 *mi[molb->type].name, count_mol,
1231 nrdf_internal(&mi[molb->type].atoms));
1234 count += molb->nmol*count_mol;
1240 static void check_gbsa_params_charged(gmx_mtop_t *sys, gpp_atomtype_t atype)
1242 int i, nmiss, natoms, mt;
1244 const t_atoms *atoms;
1247 for (mt = 0; mt < sys->nmoltype; mt++)
1249 atoms = &sys->moltype[mt].atoms;
1252 for (i = 0; i < natoms; i++)
1254 q = atoms->atom[i].q;
1255 if ((get_atomtype_radius(atoms->atom[i].type, atype) == 0 ||
1256 get_atomtype_vol(atoms->atom[i].type, atype) == 0 ||
1257 get_atomtype_surftens(atoms->atom[i].type, atype) == 0 ||
1258 get_atomtype_gb_radius(atoms->atom[i].type, atype) == 0 ||
1259 get_atomtype_S_hct(atoms->atom[i].type, atype) == 0) &&
1262 fprintf(stderr, "\nGB parameter(s) zero for atom type '%s' while charge is %g\n",
1263 get_atomtype_name(atoms->atom[i].type, atype), q);
1271 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);
1276 static void check_gbsa_params(gpp_atomtype_t atype)
1280 /* If we are doing GBSA, check that we got the parameters we need
1281 * This checking is to see if there are GBSA paratmeters for all
1282 * atoms in the force field. To go around this for testing purposes
1283 * comment out the nerror++ counter temporarily
1286 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1288 if (get_atomtype_radius(i, atype) < 0 ||
1289 get_atomtype_vol(i, atype) < 0 ||
1290 get_atomtype_surftens(i, atype) < 0 ||
1291 get_atomtype_gb_radius(i, atype) < 0 ||
1292 get_atomtype_S_hct(i, atype) < 0)
1294 fprintf(stderr, "\nGB parameter(s) missing or negative for atom type '%s'\n",
1295 get_atomtype_name(i, atype));
1302 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);
1307 static real calc_temp(const gmx_mtop_t *mtop,
1308 const t_inputrec *ir,
1312 gmx_mtop_atomloop_all_t aloop;
1319 aloop = gmx_mtop_atomloop_all_init(mtop);
1320 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
1322 sum_mv2 += atom->m*norm2(v[a]);
1326 for (g = 0; g < ir->opts.ngtc; g++)
1328 nrdf += ir->opts.nrdf[g];
1331 return sum_mv2/(nrdf*BOLTZ);
1334 static real get_max_reference_temp(const t_inputrec *ir,
1343 for (i = 0; i < ir->opts.ngtc; i++)
1345 if (ir->opts.tau_t[i] < 0)
1351 ref_t = max(ref_t, ir->opts.ref_t[i]);
1359 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.",
1367 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1374 verletbuf_list_setup_t ls;
1377 char warn_buf[STRLEN];
1379 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1381 /* Calculate the buffer size for simple atom vs atoms list */
1382 ls.cluster_size_i = 1;
1383 ls.cluster_size_j = 1;
1384 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1385 &ls, &n_nonlin_vsite, &rlist_1x1);
1387 /* Set the pair-list buffer size in ir */
1388 verletbuf_get_list_setup(FALSE, FALSE, &ls);
1389 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1390 &ls, &n_nonlin_vsite, &ir->rlist);
1392 if (n_nonlin_vsite > 0)
1394 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);
1395 warning_note(wi, warn_buf);
1398 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1399 1, 1, rlist_1x1, rlist_1x1-max(ir->rvdw, ir->rcoulomb));
1401 ir->rlistlong = ir->rlist;
1402 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1403 ls.cluster_size_i, ls.cluster_size_j,
1404 ir->rlist, ir->rlist-max(ir->rvdw, ir->rcoulomb));
1406 printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
1408 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
1410 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->rlistlong, sqrt(max_cutoff2(ir->ePBC, box)));
1414 int gmx_grompp(int argc, char *argv[])
1416 static const char *desc[] = {
1417 "[THISMODULE] (the gromacs preprocessor)",
1418 "reads a molecular topology file, checks the validity of the",
1419 "file, expands the topology from a molecular description to an atomic",
1420 "description. The topology file contains information about",
1421 "molecule types and the number of molecules, the preprocessor",
1422 "copies each molecule as needed. ",
1423 "There is no limitation on the number of molecule types. ",
1424 "Bonds and bond-angles can be converted into constraints, separately",
1425 "for hydrogens and heavy atoms.",
1426 "Then a coordinate file is read and velocities can be generated",
1427 "from a Maxwellian distribution if requested.",
1428 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1429 "(eg. number of MD steps, time step, cut-off), and others such as",
1430 "NEMD parameters, which are corrected so that the net acceleration",
1432 "Eventually a binary file is produced that can serve as the sole input",
1433 "file for the MD program.[PAR]",
1435 "[THISMODULE] uses the atom names from the topology file. The atom names",
1436 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1437 "warnings when they do not match the atom names in the topology.",
1438 "Note that the atom names are irrelevant for the simulation as",
1439 "only the atom types are used for generating interaction parameters.[PAR]",
1441 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1442 "etc. The preprocessor supports the following keywords::",
1445 " #ifndef VARIABLE",
1448 " #define VARIABLE",
1450 " #include \"filename\"",
1451 " #include <filename>",
1453 "The functioning of these statements in your topology may be modulated by",
1454 "using the following two flags in your [REF].mdp[ref] file::",
1456 " define = -DVARIABLE1 -DVARIABLE2",
1457 " include = -I/home/john/doe",
1459 "For further information a C-programming textbook may help you out.",
1460 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1461 "topology file written out so that you can verify its contents.[PAR]",
1463 "When using position restraints a file with restraint coordinates",
1464 "can be supplied with [TT]-r[tt], otherwise restraining will be done",
1465 "with respect to the conformation from the [TT]-c[tt] option.",
1466 "For free energy calculation the the coordinates for the B topology",
1467 "can be supplied with [TT]-rb[tt], otherwise they will be equal to",
1468 "those of the A topology.[PAR]",
1470 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1471 "The last frame with coordinates and velocities will be read,",
1472 "unless the [TT]-time[tt] option is used. Only if this information",
1473 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1474 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1475 "in your [REF].mdp[ref] file. An energy file can be supplied with",
1476 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1479 "[THISMODULE] can be used to restart simulations (preserving",
1480 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1481 "However, for simply changing the number of run steps to extend",
1482 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1483 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1484 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1485 "like output frequency, then supplying the checkpoint file to",
1486 "[THISMODULE] with [TT]-t[tt] along with a new [REF].mdp[ref] file",
1487 "with [TT]-f[tt] is the recommended procedure.[PAR]",
1489 "By default, all bonded interactions which have constant energy due to",
1490 "virtual site constructions will be removed. If this constant energy is",
1491 "not zero, this will result in a shift in the total energy. All bonded",
1492 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1493 "all constraints for distances which will be constant anyway because",
1494 "of virtual site constructions will be removed. If any constraints remain",
1495 "which involve virtual sites, a fatal error will result.[PAR]"
1497 "To verify your run input file, please take note of all warnings",
1498 "on the screen, and correct where necessary. Do also look at the contents",
1499 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1500 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1501 "with the [TT]-debug[tt] option which will give you more information",
1502 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1503 "can see the contents of the run input file with the [gmx-dump]",
1504 "program. [gmx-check] can be used to compare the contents of two",
1505 "run input files.[PAR]"
1507 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1508 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1509 "harmless, but usually they are not. The user is advised to carefully",
1510 "interpret the output messages before attempting to bypass them with",
1516 t_molinfo *mi, *intermolecular_interactions;
1517 gpp_atomtype_t atype;
1519 int natoms, nvsite, comb, mt;
1523 real max_spacing, fudgeQQ;
1525 char fn[STRLEN], fnB[STRLEN];
1526 const char *mdparin;
1528 gmx_bool bNeedVel, bGenVel;
1529 gmx_bool have_atomnumber;
1531 t_params *gb_plist = NULL;
1532 gmx_genborn_t *born = NULL;
1534 gmx_bool bVerbose = FALSE;
1536 char warn_buf[STRLEN];
1538 t_atoms IMDatoms; /* Atoms to be operated on interactively (IMD) */
1541 { efMDP, NULL, NULL, ffREAD },
1542 { efMDP, "-po", "mdout", ffWRITE },
1543 { efSTX, "-c", NULL, ffREAD },
1544 { efSTX, "-r", NULL, ffOPTRD },
1545 { efSTX, "-rb", NULL, ffOPTRD },
1546 { efNDX, NULL, NULL, ffOPTRD },
1547 { efTOP, NULL, NULL, ffREAD },
1548 { efTOP, "-pp", "processed", ffOPTWR },
1549 { efTPR, "-o", NULL, ffWRITE },
1550 { efTRN, "-t", NULL, ffOPTRD },
1551 { efEDR, "-e", NULL, ffOPTRD },
1552 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1553 { efGRO, "-imd", "imdgroup", ffOPTWR },
1554 { efTRN, "-ref", "rotref", ffOPTRW }
1556 #define NFILE asize(fnm)
1558 /* Command line options */
1559 static gmx_bool bRenum = TRUE;
1560 static gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1561 static int i, maxwarn = 0;
1562 static real fr_time = -1;
1564 { "-v", FALSE, etBOOL, {&bVerbose},
1565 "Be loud and noisy" },
1566 { "-time", FALSE, etREAL, {&fr_time},
1567 "Take frame at or first after this time." },
1568 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1569 "Remove constant bonded interactions with virtual sites" },
1570 { "-maxwarn", FALSE, etINT, {&maxwarn},
1571 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1572 { "-zero", FALSE, etBOOL, {&bZero},
1573 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1574 { "-renum", FALSE, etBOOL, {&bRenum},
1575 "Renumber atomtypes and minimize number of atomtypes" }
1578 /* Initiate some variables */
1583 /* Parse the command line */
1584 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1585 asize(desc), desc, 0, NULL, &oenv))
1590 wi = init_warning(TRUE, maxwarn);
1592 /* PARAMETER file processing */
1593 mdparin = opt2fn("-f", NFILE, fnm);
1594 set_warning_line(wi, mdparin, -1);
1595 get_ir(mdparin, opt2fn("-po", NFILE, fnm), ir, opts, wi);
1599 fprintf(stderr, "checking input for internal consistency...\n");
1601 check_ir(mdparin, ir, opts, wi);
1603 if (ir->ld_seed == -1)
1605 ir->ld_seed = (gmx_int64_t)gmx_rng_make_seed();
1606 fprintf(stderr, "Setting the LD random seed to %"GMX_PRId64 "\n", ir->ld_seed);
1609 if (ir->expandedvals->lmc_seed == -1)
1611 ir->expandedvals->lmc_seed = (int)gmx_rng_make_seed();
1612 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1615 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1616 bGenVel = (bNeedVel && opts->bGenVel);
1617 if (bGenVel && ir->bContinuation)
1620 "Generating velocities is inconsistent with attempting "
1621 "to continue a previous run. Choose only one of "
1622 "gen-vel = yes and continuation = yes.");
1623 warning_error(wi, warn_buf);
1629 atype = init_atomtype();
1632 pr_symtab(debug, 0, "Just opened", &sys->symtab);
1635 strcpy(fn, ftp2fn(efTOP, NFILE, fnm));
1636 if (!gmx_fexist(fn))
1638 gmx_fatal(FARGS, "%s does not exist", fn);
1641 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1642 opts, ir, bZero, bGenVel, bVerbose, state,
1643 atype, sys, &nmi, &mi, &intermolecular_interactions,
1644 plist, &comb, &reppow, &fudgeQQ,
1650 pr_symtab(debug, 0, "After new_status", &sys->symtab);
1654 /* set parameters for virtual site construction (not for vsiten) */
1655 for (mt = 0; mt < sys->nmoltype; mt++)
1658 set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
1660 /* now throw away all obsolete bonds, angles and dihedrals: */
1661 /* note: constraints are ALWAYS removed */
1664 for (mt = 0; mt < sys->nmoltype; mt++)
1666 clean_vsite_bondeds(mi[mt].plist, sys->moltype[mt].atoms.nr, bRmVSBds);
1670 if (nvsite && ir->eI == eiNM)
1672 gmx_fatal(FARGS, "Normal Mode analysis is not supported with virtual sites.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
1675 if (ir->cutoff_scheme == ecutsVERLET)
1677 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1678 ecutscheme_names[ir->cutoff_scheme]);
1680 /* Remove all charge groups */
1681 gmx_mtop_remove_chargegroups(sys);
1684 if (count_constraints(sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
1686 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1688 sprintf(warn_buf, "Can not do %s with %s, use %s",
1689 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1690 warning_error(wi, warn_buf);
1692 if (ir->bPeriodicMols)
1694 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1695 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1696 warning_error(wi, warn_buf);
1700 if (EI_SD (ir->eI) && ir->etc != etcNO)
1702 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1705 /* If we are doing QM/MM, check that we got the atom numbers */
1706 have_atomnumber = TRUE;
1707 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1709 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1711 if (!have_atomnumber && ir->bQMMM)
1715 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1716 "field you are using does not contain atom numbers fields. This is an\n"
1717 "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
1718 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1719 "an integer just before the mass column in ffXXXnb.itp.\n"
1720 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1725 if ((ir->adress->const_wf > 1) || (ir->adress->const_wf < 0))
1727 warning_error(wi, "AdResS contant weighting function should be between 0 and 1\n\n");
1729 /** TODO check size of ex+hy width against box size */
1732 /* Check for errors in the input now, since they might cause problems
1733 * during processing further down.
1735 check_warning_error(wi, FARGS);
1737 if (opt2bSet("-r", NFILE, fnm))
1739 sprintf(fn, "%s", opt2fn("-r", NFILE, fnm));
1743 sprintf(fn, "%s", opt2fn("-c", NFILE, fnm));
1745 if (opt2bSet("-rb", NFILE, fnm))
1747 sprintf(fnB, "%s", opt2fn("-rb", NFILE, fnm));
1754 if (nint_ftype(sys, mi, F_POSRES) > 0 || nint_ftype(sys, mi, F_FBPOSRES) > 0)
1758 fprintf(stderr, "Reading position restraint coords from %s", fn);
1759 if (strcmp(fn, fnB) == 0)
1761 fprintf(stderr, "\n");
1765 fprintf(stderr, " and %s\n", fnB);
1768 gen_posres(sys, mi, fn, fnB,
1769 ir->refcoord_scaling, ir->ePBC,
1770 ir->posres_com, ir->posres_comB,
1774 /* If we are using CMAP, setup the pre-interpolation grid */
1775 if (plist[F_CMAP].ncmap > 0)
1777 init_cmap_grid(&sys->ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
1778 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys->ffparams.cmap_grid);
1781 set_wall_atomtype(atype, opts, ir, wi);
1784 renum_atype(plist, sys, ir->wall_atomtype, atype, bVerbose);
1785 ntype = get_atomtype_ntypes(atype);
1788 if (ir->implicit_solvent != eisNO)
1790 /* Now we have renumbered the atom types, we can check the GBSA params */
1791 check_gbsa_params(atype);
1793 /* Check that all atoms that have charge and/or LJ-parameters also have
1794 * sensible GB-parameters
1796 check_gbsa_params_charged(sys, atype);
1799 /* PELA: Copy the atomtype data to the topology atomtype list */
1800 copy_atomtype_atomtypes(atype, &(sys->atomtypes));
1804 pr_symtab(debug, 0, "After renum_atype", &sys->symtab);
1809 fprintf(stderr, "converting bonded parameters...\n");
1812 ntype = get_atomtype_ntypes(atype);
1813 convert_params(ntype, plist, mi, intermolecular_interactions,
1814 comb, reppow, fudgeQQ, sys);
1818 pr_symtab(debug, 0, "After convert_params", &sys->symtab);
1821 /* set ptype to VSite for virtual sites */
1822 for (mt = 0; mt < sys->nmoltype; mt++)
1824 set_vsites_ptype(FALSE, &sys->moltype[mt]);
1828 pr_symtab(debug, 0, "After virtual sites", &sys->symtab);
1830 /* Check velocity for virtual sites and shells */
1833 check_vel(sys, state->v);
1836 /* check for shells and inpurecs */
1837 check_shells_inputrec(sys, ir, wi);
1842 for (i = 0; i < sys->nmoltype; i++)
1844 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &sys->moltype[i].cgs, wi);
1847 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
1849 check_bonds_timestep(sys, ir->delta_t, wi);
1852 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
1854 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.");
1857 check_warning_error(wi, FARGS);
1861 fprintf(stderr, "initialising group options...\n");
1863 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
1865 bGenVel ? state->v : NULL,
1868 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0 &&
1871 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
1875 if (EI_MD(ir->eI) && ir->etc == etcNO)
1879 buffer_temp = opts->tempi;
1883 buffer_temp = calc_temp(sys, ir, state->v);
1885 if (buffer_temp > 0)
1887 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
1888 warning_note(wi, warn_buf);
1892 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
1893 (int)(verlet_buffer_ratio_NVE_T0*100 + 0.5));
1894 warning_note(wi, warn_buf);
1899 buffer_temp = get_max_reference_temp(ir, wi);
1902 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
1904 /* NVE with initial T=0: we add a fixed ratio to rlist.
1905 * Since we don't actually use verletbuf_tol, we set it to -1
1906 * so it can't be misused later.
1908 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
1909 ir->verletbuf_tol = -1;
1913 /* We warn for NVE simulations with >1(.1)% drift tolerance */
1914 const real drift_tol = 0.01;
1917 /* We use 2 DOF per atom = 2kT pot+kin energy, to be on
1918 * the safe side with constraints (without constraints: 3 DOF).
1920 ener_runtime = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
1922 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
1924 ir->verletbuf_tol > 1.1*drift_tol*ener_runtime)
1926 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%%, you might need to set verlet-buffer-tolerance to %.1e.",
1927 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
1928 (int)(ir->verletbuf_tol/ener_runtime*100 + 0.5),
1929 (int)(100*drift_tol + 0.5),
1930 drift_tol*ener_runtime);
1931 warning_note(wi, warn_buf);
1934 set_verlet_buffer(sys, ir, buffer_temp, state->box, wi);
1939 /* Init the temperature coupling state */
1940 init_gtc_state(state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
1944 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
1946 check_eg_vs_cg(sys);
1950 pr_symtab(debug, 0, "After index", &sys->symtab);
1953 triple_check(mdparin, ir, sys, wi);
1954 close_symtab(&sys->symtab);
1957 pr_symtab(debug, 0, "After close", &sys->symtab);
1960 /* make exclusions between QM atoms */
1963 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
1965 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
1969 generate_qmexcl(sys, ir, wi);
1973 if (ftp2bSet(efTRN, NFILE, fnm))
1977 fprintf(stderr, "getting data from old trajectory ...\n");
1979 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
1980 bNeedVel, bGenVel, fr_time, ir, state, sys, oenv);
1983 if (ir->ePBC == epbcXY && ir->nwall != 2)
1985 clear_rvec(state->box[ZZ]);
1988 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
1990 set_warning_line(wi, mdparin, -1);
1991 check_chargegroup_radii(sys, ir, state->x, wi);
1994 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1996 /* Calculate the optimal grid dimensions */
1997 copy_mat(state->box, box);
1998 if (ir->ePBC == epbcXY && ir->nwall == 2)
2000 svmul(ir->wall_ewald_zfac, box[ZZ], box[ZZ]);
2002 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
2004 /* Mark fourier_spacing as not used */
2005 ir->fourier_spacing = 0;
2007 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
2009 set_warning_line(wi, mdparin, -1);
2010 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
2012 max_spacing = calc_grid(stdout, box, ir->fourier_spacing,
2013 &(ir->nkx), &(ir->nky), &(ir->nkz));
2016 /* MRS: eventually figure out better logic for initializing the fep
2017 values that makes declaring the lambda and declaring the state not
2018 potentially conflict if not handled correctly. */
2019 if (ir->efep != efepNO)
2021 state->fep_state = ir->fepvals->init_fep_state;
2022 for (i = 0; i < efptNR; i++)
2024 /* init_lambda trumps state definitions*/
2025 if (ir->fepvals->init_lambda >= 0)
2027 state->lambda[i] = ir->fepvals->init_lambda;
2031 if (ir->fepvals->all_lambda[i] == NULL)
2033 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2037 state->lambda[i] = ir->fepvals->all_lambda[i][state->fep_state];
2045 set_pull_init(ir, sys, state->x, state->box, state->lambda[efptMASS], oenv);
2050 set_reference_positions(ir->rot, state->x, state->box,
2051 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2055 /* reset_multinr(sys); */
2057 if (EEL_PME(ir->coulombtype))
2059 float ratio = pme_load_estimate(sys, ir, state->box);
2060 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2061 /* With free energy we might need to do PME both for the A and B state
2062 * charges. This will double the cost, but the optimal performance will
2063 * then probably be at a slightly larger cut-off and grid spacing.
2065 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2066 (ir->efep != efepNO && ratio > 2.0/3.0))
2069 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2070 "and for highly parallel simulations between 0.25 and 0.33,\n"
2071 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2072 if (ir->efep != efepNO)
2075 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2081 char warn_buf[STRLEN];
2082 double cio = compute_io(ir, sys->natoms, &sys->groups, F_NRE, 1);
2083 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2086 set_warning_line(wi, mdparin, -1);
2087 warning_note(wi, warn_buf);
2091 printf("%s\n", warn_buf);
2097 fprintf(stderr, "writing run input file...\n");
2100 done_warning(wi, FARGS);
2101 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, state, sys);
2103 /* Output IMD group, if bIMD is TRUE */
2104 write_IMDgroup_to_file(ir->bIMD, ir, state, sys, NFILE, fnm);
2108 done_atomtype(atype);
2109 done_mtop(sys, TRUE);
2110 done_inputrec_strings();