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49 #include <sys/types.h>
51 #include "gromacs/commandline/pargs.h"
52 #include "gromacs/fileio/confio.h"
53 #include "gromacs/fileio/enxio.h"
54 #include "gromacs/fileio/tpxio.h"
55 #include "gromacs/fileio/trnio.h"
56 #include "gromacs/fileio/trxio.h"
57 #include "gromacs/gmxpreprocess/add_par.h"
58 #include "gromacs/gmxpreprocess/convparm.h"
59 #include "gromacs/gmxpreprocess/gen_maxwell_velocities.h"
60 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
61 #include "gromacs/gmxpreprocess/grompp-impl.h"
62 #include "gromacs/gmxpreprocess/readir.h"
63 #include "gromacs/gmxpreprocess/sortwater.h"
64 #include "gromacs/gmxpreprocess/tomorse.h"
65 #include "gromacs/gmxpreprocess/topio.h"
66 #include "gromacs/gmxpreprocess/toputil.h"
67 #include "gromacs/gmxpreprocess/vsite_parm.h"
68 #include "gromacs/imd/imd.h"
69 #include "gromacs/legacyheaders/calcgrid.h"
70 #include "gromacs/legacyheaders/genborn.h"
71 #include "gromacs/legacyheaders/macros.h"
72 #include "gromacs/legacyheaders/names.h"
73 #include "gromacs/legacyheaders/perf_est.h"
74 #include "gromacs/legacyheaders/splitter.h"
75 #include "gromacs/legacyheaders/txtdump.h"
76 #include "gromacs/legacyheaders/warninp.h"
77 #include "gromacs/math/vec.h"
78 #include "gromacs/mdlib/calc_verletbuf.h"
79 #include "gromacs/mdlib/compute_io.h"
80 #include "gromacs/pbcutil/pbc.h"
81 #include "gromacs/random/random.h"
82 #include "gromacs/topology/mtop_util.h"
83 #include "gromacs/topology/symtab.h"
84 #include "gromacs/topology/topology.h"
85 #include "gromacs/utility/cstringutil.h"
86 #include "gromacs/utility/fatalerror.h"
87 #include "gromacs/utility/futil.h"
88 #include "gromacs/utility/gmxassert.h"
89 #include "gromacs/utility/smalloc.h"
90 #include "gromacs/utility/snprintf.h"
92 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
97 /* For all the molecule types */
98 for (i = 0; i < nrmols; i++)
100 n += mols[i].plist[ifunc].nr;
101 mols[i].plist[ifunc].nr = 0;
106 static int check_atom_names(const char *fn1, const char *fn2,
107 gmx_mtop_t *mtop, t_atoms *at)
109 int mb, m, i, j, nmismatch;
111 #define MAXMISMATCH 20
113 if (mtop->natoms != at->nr)
115 gmx_incons("comparing atom names");
120 for (mb = 0; mb < mtop->nmolblock; mb++)
122 tat = &mtop->moltype[mtop->molblock[mb].type].atoms;
123 for (m = 0; m < mtop->molblock[mb].nmol; m++)
125 for (j = 0; j < tat->nr; j++)
127 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
129 if (nmismatch < MAXMISMATCH)
132 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
133 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
135 else if (nmismatch == MAXMISMATCH)
137 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
149 static void check_eg_vs_cg(gmx_mtop_t *mtop)
151 int astart, mb, m, cg, j, firstj;
152 unsigned char firsteg, eg;
155 /* Go through all the charge groups and make sure all their
156 * atoms are in the same energy group.
160 for (mb = 0; mb < mtop->nmolblock; mb++)
162 molt = &mtop->moltype[mtop->molblock[mb].type];
163 for (m = 0; m < mtop->molblock[mb].nmol; m++)
165 for (cg = 0; cg < molt->cgs.nr; cg++)
167 /* Get the energy group of the first atom in this charge group */
168 firstj = astart + molt->cgs.index[cg];
169 firsteg = ggrpnr(&mtop->groups, egcENER, firstj);
170 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
172 eg = ggrpnr(&mtop->groups, egcENER, astart+j);
175 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
176 firstj+1, astart+j+1, cg+1, *molt->name);
180 astart += molt->atoms.nr;
185 static void check_cg_sizes(const char *topfn, t_block *cgs, warninp_t wi)
188 char warn_buf[STRLEN];
191 for (cg = 0; cg < cgs->nr; cg++)
193 maxsize = std::max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
196 if (maxsize > MAX_CHARGEGROUP_SIZE)
198 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
200 else if (maxsize > 10)
202 set_warning_line(wi, topfn, -1);
204 "The largest charge group contains %d atoms.\n"
205 "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"
206 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
207 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
209 warning_note(wi, warn_buf);
213 static void check_bonds_timestep(gmx_mtop_t *mtop, double dt, warninp_t wi)
215 /* This check is not intended to ensure accurate integration,
216 * rather it is to signal mistakes in the mdp settings.
217 * A common mistake is to forget to turn on constraints
218 * for MD after energy minimization with flexible bonds.
219 * This check can also detect too large time steps for flexible water
220 * models, but such errors will often be masked by the constraints
221 * mdp options, which turns flexible water into water with bond constraints,
222 * but without an angle constraint. Unfortunately such incorrect use
223 * of water models can not easily be detected without checking
224 * for specific model names.
226 * The stability limit of leap-frog or velocity verlet is 4.44 steps
227 * per oscillational period.
228 * But accurate bonds distributions are lost far before that limit.
229 * To allow relatively common schemes (although not common with Gromacs)
230 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
231 * we set the note limit to 10.
233 int min_steps_warn = 5;
234 int min_steps_note = 10;
237 gmx_moltype_t *moltype, *w_moltype;
239 t_ilist *ilist, *ilb, *ilc, *ils;
241 int i, a1, a2, w_a1, w_a2, j;
242 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
243 gmx_bool bFound, bWater, bWarn;
244 char warn_buf[STRLEN];
246 ip = mtop->ffparams.iparams;
248 twopi2 = sqr(2*M_PI);
250 limit2 = sqr(min_steps_note*dt);
256 for (molt = 0; molt < mtop->nmoltype; molt++)
258 moltype = &mtop->moltype[molt];
259 atom = moltype->atoms.atom;
260 ilist = moltype->ilist;
261 ilc = &ilist[F_CONSTR];
262 ils = &ilist[F_SETTLE];
263 for (ftype = 0; ftype < F_NRE; ftype++)
265 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
271 for (i = 0; i < ilb->nr; i += 3)
273 fc = ip[ilb->iatoms[i]].harmonic.krA;
274 re = ip[ilb->iatoms[i]].harmonic.rA;
275 if (ftype == F_G96BONDS)
277 /* Convert squared sqaure fc to harmonic fc */
280 a1 = ilb->iatoms[i+1];
281 a2 = ilb->iatoms[i+2];
284 if (fc > 0 && m1 > 0 && m2 > 0)
286 period2 = twopi2*m1*m2/((m1 + m2)*fc);
290 period2 = GMX_FLOAT_MAX;
294 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
295 fc, m1, m2, std::sqrt(period2));
297 if (period2 < limit2)
300 for (j = 0; j < ilc->nr; j += 3)
302 if ((ilc->iatoms[j+1] == a1 && ilc->iatoms[j+2] == a2) ||
303 (ilc->iatoms[j+1] == a2 && ilc->iatoms[j+2] == a1))
308 for (j = 0; j < ils->nr; j += 4)
310 if ((a1 == ils->iatoms[j+1] || a1 == ils->iatoms[j+2] || a1 == ils->iatoms[j+3]) &&
311 (a2 == ils->iatoms[j+1] || a2 == ils->iatoms[j+2] || a2 == ils->iatoms[j+3]))
317 (w_moltype == NULL || period2 < w_period2))
329 if (w_moltype != NULL)
331 bWarn = (w_period2 < sqr(min_steps_warn*dt));
332 /* A check that would recognize most water models */
333 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
334 w_moltype->atoms.nr <= 5);
335 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"
338 w_a1+1, *w_moltype->atoms.atomname[w_a1],
339 w_a2+1, *w_moltype->atoms.atomname[w_a2],
340 std::sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
342 "Maybe you asked for fexible water." :
343 "Maybe you forgot to change the constraints mdp option.");
346 warning(wi, warn_buf);
350 warning_note(wi, warn_buf);
355 static void check_vel(gmx_mtop_t *mtop, rvec v[])
357 gmx_mtop_atomloop_all_t aloop;
361 aloop = gmx_mtop_atomloop_all_init(mtop);
362 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
364 if (atom->ptype == eptShell ||
365 atom->ptype == eptBond ||
366 atom->ptype == eptVSite)
373 static void check_shells_inputrec(gmx_mtop_t *mtop,
377 gmx_mtop_atomloop_all_t aloop;
380 char warn_buf[STRLEN];
382 aloop = gmx_mtop_atomloop_all_init(mtop);
383 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
385 if (atom->ptype == eptShell ||
386 atom->ptype == eptBond)
391 if (IR_TWINRANGE(*ir) && (nshells > 0))
393 snprintf(warn_buf, STRLEN,
394 "The combination of using shells and a twin-range cut-off is not supported");
395 warning_error(wi, warn_buf);
397 if ((nshells > 0) && (ir->nstcalcenergy != 1))
399 set_warning_line(wi, "unknown", -1);
400 snprintf(warn_buf, STRLEN,
401 "There are %d shells, changing nstcalcenergy from %d to 1",
402 nshells, ir->nstcalcenergy);
403 ir->nstcalcenergy = 1;
404 warning(wi, warn_buf);
408 /* TODO Decide whether this function can be consolidated with
409 * gmx_mtop_ftype_count */
410 static gmx_bool nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
415 for (mb = 0; mb < mtop->nmolblock; mb++)
417 nint += mtop->molblock[mb].nmol*mi[mtop->molblock[mb].type].plist[ftype].nr;
423 /* This routine reorders the molecule type array
424 * in the order of use in the molblocks,
425 * unused molecule types are deleted.
427 static void renumber_moltypes(gmx_mtop_t *sys,
428 int *nmolinfo, t_molinfo **molinfo)
430 int *order, norder, i;
434 snew(order, *nmolinfo);
436 for (mb = 0; mb < sys->nmolblock; mb++)
438 for (i = 0; i < norder; i++)
440 if (order[i] == sys->molblock[mb].type)
447 /* This type did not occur yet, add it */
448 order[norder] = sys->molblock[mb].type;
449 /* Renumber the moltype in the topology */
452 sys->molblock[mb].type = i;
455 /* We still need to reorder the molinfo structs */
457 for (mi = 0; mi < *nmolinfo; mi++)
459 for (i = 0; i < norder; i++)
468 done_mi(&(*molinfo)[mi]);
472 minew[i] = (*molinfo)[mi];
481 static void molinfo2mtop(int nmi, t_molinfo *mi, gmx_mtop_t *mtop)
486 mtop->nmoltype = nmi;
487 snew(mtop->moltype, nmi);
488 for (m = 0; m < nmi; m++)
490 molt = &mtop->moltype[m];
491 molt->name = mi[m].name;
492 molt->atoms = mi[m].atoms;
493 /* ilists are copied later */
494 molt->cgs = mi[m].cgs;
495 molt->excls = mi[m].excls;
500 new_status(const char *topfile, const char *topppfile, const char *confin,
501 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
502 gmx_bool bGenVel, gmx_bool bVerbose, t_state *state,
503 gpp_atomtype_t atype, gmx_mtop_t *sys,
504 int *nmi, t_molinfo **mi, t_molinfo **intermolecular_interactions,
506 int *comb, double *reppow, real *fudgeQQ,
510 t_molinfo *molinfo = NULL;
512 gmx_molblock_t *molblock, *molbs;
514 int mb, i, nrmols, nmismatch;
516 gmx_bool bGB = FALSE;
517 char warn_buf[STRLEN];
521 /* Set gmx_boolean for GB */
522 if (ir->implicit_solvent)
527 /* TOPOLOGY processing */
528 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
529 plist, comb, reppow, fudgeQQ,
530 atype, &nrmols, &molinfo, intermolecular_interactions,
532 &nmolblock, &molblock, bGB,
536 snew(sys->molblock, nmolblock);
539 for (mb = 0; mb < nmolblock; mb++)
541 if (sys->nmolblock > 0 &&
542 molblock[mb].type == sys->molblock[sys->nmolblock-1].type)
544 /* Merge consecutive blocks with the same molecule type */
545 sys->molblock[sys->nmolblock-1].nmol += molblock[mb].nmol;
546 sys->natoms += molblock[mb].nmol*sys->molblock[sys->nmolblock-1].natoms_mol;
548 else if (molblock[mb].nmol > 0)
550 /* Add a new molblock to the topology */
551 molbs = &sys->molblock[sys->nmolblock];
552 *molbs = molblock[mb];
553 molbs->natoms_mol = molinfo[molbs->type].atoms.nr;
554 molbs->nposres_xA = 0;
555 molbs->nposres_xB = 0;
556 sys->natoms += molbs->nmol*molbs->natoms_mol;
560 if (sys->nmolblock == 0)
562 gmx_fatal(FARGS, "No molecules were defined in the system");
565 renumber_moltypes(sys, &nrmols, &molinfo);
569 convert_harmonics(nrmols, molinfo, atype);
572 if (ir->eDisre == edrNone)
574 i = rm_interactions(F_DISRES, nrmols, molinfo);
577 set_warning_line(wi, "unknown", -1);
578 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
579 warning_note(wi, warn_buf);
582 if (opts->bOrire == FALSE)
584 i = rm_interactions(F_ORIRES, nrmols, molinfo);
587 set_warning_line(wi, "unknown", -1);
588 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
589 warning_note(wi, warn_buf);
593 /* Copy structures from msys to sys */
594 molinfo2mtop(nrmols, molinfo, sys);
596 gmx_mtop_finalize(sys);
598 /* COORDINATE file processing */
601 fprintf(stderr, "processing coordinates...\n");
604 get_stx_coordnum(confin, &state->natoms);
605 if (state->natoms != sys->natoms)
607 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
608 " does not match topology (%s, %d)",
609 confin, state->natoms, topfile, sys->natoms);
613 /* make space for coordinates and velocities */
616 init_t_atoms(confat, state->natoms, FALSE);
617 init_state(state, state->natoms, 0, 0, 0, 0);
618 read_stx_conf(confin, title, confat, state->x, state->v, NULL, state->box);
619 /* This call fixes the box shape for runs with pressure scaling */
620 set_box_rel(ir, state);
622 nmismatch = check_atom_names(topfile, confin, sys, confat);
623 free_t_atoms(confat, TRUE);
628 sprintf(buf, "%d non-matching atom name%s\n"
629 "atom names from %s will be used\n"
630 "atom names from %s will be ignored\n",
631 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
635 /* Do more checks, mostly related to constraints */
638 fprintf(stderr, "double-checking input for internal consistency...\n");
641 int bHasNormalConstraints = 0 < (nint_ftype(sys, molinfo, F_CONSTR) +
642 nint_ftype(sys, molinfo, F_CONSTRNC));
643 int bHasAnyConstraints = bHasNormalConstraints || 0 < nint_ftype(sys, molinfo, F_SETTLE);
644 double_check(ir, state->box,
645 bHasNormalConstraints,
654 gmx_mtop_atomloop_all_t aloop;
658 snew(mass, state->natoms);
659 aloop = gmx_mtop_atomloop_all_init(sys);
660 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
666 if (opts->seed == -1)
668 useed = (int)gmx_rng_make_seed();
669 fprintf(stderr, "Setting gen_seed to %u\n", useed);
671 maxwell_speed(opts->tempi, useed, sys, state->v);
673 stop_cm(stdout, state->natoms, mass, state->x, state->v);
681 static void copy_state(const char *slog, t_trxframe *fr,
682 gmx_bool bReadVel, t_state *state,
687 if (fr->not_ok & FRAME_NOT_OK)
689 gmx_fatal(FARGS, "Can not start from an incomplete frame");
693 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
697 for (i = 0; i < state->natoms; i++)
699 copy_rvec(fr->x[i], state->x[i]);
705 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
707 for (i = 0; i < state->natoms; i++)
709 copy_rvec(fr->v[i], state->v[i]);
714 copy_mat(fr->box, state->box);
717 *use_time = fr->time;
720 static void cont_status(const char *slog, const char *ener,
721 gmx_bool bNeedVel, gmx_bool bGenVel, real fr_time,
722 t_inputrec *ir, t_state *state,
724 const output_env_t oenv)
725 /* If fr_time == -1 read the last frame available which is complete */
733 bReadVel = (bNeedVel && !bGenVel);
736 "Reading Coordinates%s and Box size from old trajectory\n",
737 bReadVel ? ", Velocities" : "");
740 fprintf(stderr, "Will read whole trajectory\n");
744 fprintf(stderr, "Will read till time %g\n", fr_time);
750 fprintf(stderr, "Velocities generated: "
751 "ignoring velocities in input trajectory\n");
753 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
757 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
763 "WARNING: Did not find a frame with velocities in file %s,\n"
764 " all velocities will be set to zero!\n\n", slog);
765 for (i = 0; i < sys->natoms; i++)
767 clear_rvec(state->v[i]);
770 /* Search for a frame without velocities */
772 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
776 state->natoms = fr.natoms;
778 if (sys->natoms != state->natoms)
780 gmx_fatal(FARGS, "Number of atoms in Topology "
781 "is not the same as in Trajectory");
783 copy_state(slog, &fr, bReadVel, state, &use_time);
785 /* Find the appropriate frame */
786 while ((fr_time == -1 || fr.time < fr_time) &&
787 read_next_frame(oenv, fp, &fr))
789 copy_state(slog, &fr, bReadVel, state, &use_time);
794 /* Set the relative box lengths for preserving the box shape.
795 * Note that this call can lead to differences in the last bit
796 * with respect to using gmx convert-tpr to create a [REF].tpx[ref] file.
798 set_box_rel(ir, state);
800 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
801 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
803 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
805 get_enx_state(ener, use_time, &sys->groups, ir, state);
806 preserve_box_shape(ir, state->box_rel, state->boxv);
810 static void read_posres(gmx_mtop_t *mtop, t_molinfo *molinfo, gmx_bool bTopB,
812 int rc_scaling, int ePBC,
822 int natoms, npbcdim = 0;
823 char warn_buf[STRLEN], title[STRLEN];
824 int a, i, ai, j, k, mb, nat_molb;
825 gmx_molblock_t *molb;
829 get_stx_coordnum(fn, &natoms);
830 if (natoms != mtop->natoms)
832 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);
833 warning(wi, warn_buf);
837 init_t_atoms(&dumat, natoms, FALSE);
838 read_stx_conf(fn, title, &dumat, x, v, NULL, box);
840 npbcdim = ePBC2npbcdim(ePBC);
842 if (rc_scaling != erscNO)
844 copy_mat(box, invbox);
845 for (j = npbcdim; j < DIM; j++)
847 clear_rvec(invbox[j]);
850 m_inv_ur0(invbox, invbox);
853 /* Copy the reference coordinates to mtop */
857 snew(hadAtom, natoms);
858 for (mb = 0; mb < mtop->nmolblock; mb++)
860 molb = &mtop->molblock[mb];
861 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
862 pr = &(molinfo[molb->type].plist[F_POSRES]);
863 prfb = &(molinfo[molb->type].plist[F_FBPOSRES]);
864 if (pr->nr > 0 || prfb->nr > 0)
866 atom = mtop->moltype[molb->type].atoms.atom;
867 for (i = 0; (i < pr->nr); i++)
869 ai = pr->param[i].AI;
872 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
873 ai+1, *molinfo[molb->type].name, fn, natoms);
876 if (rc_scaling == erscCOM)
878 /* Determine the center of mass of the posres reference coordinates */
879 for (j = 0; j < npbcdim; j++)
881 sum[j] += atom[ai].m*x[a+ai][j];
883 totmass += atom[ai].m;
886 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
887 for (i = 0; (i < prfb->nr); i++)
889 ai = prfb->param[i].AI;
892 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
893 ai+1, *molinfo[molb->type].name, fn, natoms);
895 if (rc_scaling == erscCOM && hadAtom[ai] == FALSE)
897 /* Determine the center of mass of the posres reference coordinates */
898 for (j = 0; j < npbcdim; j++)
900 sum[j] += atom[ai].m*x[a+ai][j];
902 totmass += atom[ai].m;
907 molb->nposres_xA = nat_molb;
908 snew(molb->posres_xA, molb->nposres_xA);
909 for (i = 0; i < nat_molb; i++)
911 copy_rvec(x[a+i], molb->posres_xA[i]);
916 molb->nposres_xB = nat_molb;
917 snew(molb->posres_xB, molb->nposres_xB);
918 for (i = 0; i < nat_molb; i++)
920 copy_rvec(x[a+i], molb->posres_xB[i]);
926 if (rc_scaling == erscCOM)
930 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
932 for (j = 0; j < npbcdim; j++)
934 com[j] = sum[j]/totmass;
936 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]);
939 if (rc_scaling != erscNO)
941 GMX_ASSERT(npbcdim <= DIM, "Only DIM dimensions can have PBC");
943 for (mb = 0; mb < mtop->nmolblock; mb++)
945 molb = &mtop->molblock[mb];
946 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
947 if (molb->nposres_xA > 0 || molb->nposres_xB > 0)
949 xp = (!bTopB ? molb->posres_xA : molb->posres_xB);
950 for (i = 0; i < nat_molb; i++)
952 for (j = 0; j < npbcdim; j++)
954 if (rc_scaling == erscALL)
956 /* Convert from Cartesian to crystal coordinates */
957 xp[i][j] *= invbox[j][j];
958 for (k = j+1; k < npbcdim; k++)
960 xp[i][j] += invbox[k][j]*xp[i][k];
963 else if (rc_scaling == erscCOM)
965 /* Subtract the center of mass */
973 if (rc_scaling == erscCOM)
975 /* Convert the COM from Cartesian to crystal coordinates */
976 for (j = 0; j < npbcdim; j++)
978 com[j] *= invbox[j][j];
979 for (k = j+1; k < npbcdim; k++)
981 com[j] += invbox[k][j]*com[k];
987 free_t_atoms(&dumat, TRUE);
993 static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
994 char *fnA, char *fnB,
995 int rc_scaling, int ePBC,
999 read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
1000 /* It is safer to simply read the b-state posres rather than trying
1001 * to be smart and copy the positions.
1003 read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
1006 static void set_wall_atomtype(gpp_atomtype_t at, t_gromppopts *opts,
1007 t_inputrec *ir, warninp_t wi)
1010 char warn_buf[STRLEN];
1014 fprintf(stderr, "Searching the wall atom type(s)\n");
1016 for (i = 0; i < ir->nwall; i++)
1018 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i], at);
1019 if (ir->wall_atomtype[i] == NOTSET)
1021 sprintf(warn_buf, "Specified wall atom type %s is not defined", opts->wall_atomtype[i]);
1022 warning_error(wi, warn_buf);
1027 static int nrdf_internal(t_atoms *atoms)
1032 for (i = 0; i < atoms->nr; i++)
1034 /* Vsite ptype might not be set here yet, so also check the mass */
1035 if ((atoms->atom[i].ptype == eptAtom ||
1036 atoms->atom[i].ptype == eptNucleus)
1037 && atoms->atom[i].m > 0)
1044 case 0: nrdf = 0; break;
1045 case 1: nrdf = 0; break;
1046 case 2: nrdf = 1; break;
1047 default: nrdf = nmass*3 - 6; break;
1054 spline1d( double dx,
1066 for (i = 1; i < n-1; i++)
1068 p = 0.5*y2[i-1]+2.0;
1070 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
1071 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
1076 for (i = n-2; i >= 0; i--)
1078 y2[i] = y2[i]*y2[i+1]+u[i];
1084 interpolate1d( double xmin,
1095 ix = static_cast<int>((x-xmin)/dx);
1097 a = (xmin+(ix+1)*dx-x)/dx;
1098 b = (x-xmin-ix*dx)/dx;
1100 *y = a*ya[ix]+b*ya[ix+1]+((a*a*a-a)*y2a[ix]+(b*b*b-b)*y2a[ix+1])*(dx*dx)/6.0;
1101 *y1 = (ya[ix+1]-ya[ix])/dx-(3.0*a*a-1.0)/6.0*dx*y2a[ix]+(3.0*b*b-1.0)/6.0*dx*y2a[ix+1];
1106 setup_cmap (int grid_spacing,
1109 gmx_cmap_t * cmap_grid)
1111 double *tmp_u, *tmp_u2, *tmp_yy, *tmp_y1, *tmp_t2, *tmp_grid;
1113 int i, j, k, ii, jj, kk, idx;
1115 double dx, xmin, v, v1, v2, v12;
1118 snew(tmp_u, 2*grid_spacing);
1119 snew(tmp_u2, 2*grid_spacing);
1120 snew(tmp_yy, 2*grid_spacing);
1121 snew(tmp_y1, 2*grid_spacing);
1122 snew(tmp_t2, 2*grid_spacing*2*grid_spacing);
1123 snew(tmp_grid, 2*grid_spacing*2*grid_spacing);
1125 dx = 360.0/grid_spacing;
1126 xmin = -180.0-dx*grid_spacing/2;
1128 for (kk = 0; kk < nc; kk++)
1130 /* Compute an offset depending on which cmap we are using
1131 * Offset will be the map number multiplied with the
1132 * grid_spacing * grid_spacing * 2
1134 offset = kk * grid_spacing * grid_spacing * 2;
1136 for (i = 0; i < 2*grid_spacing; i++)
1138 ii = (i+grid_spacing-grid_spacing/2)%grid_spacing;
1140 for (j = 0; j < 2*grid_spacing; j++)
1142 jj = (j+grid_spacing-grid_spacing/2)%grid_spacing;
1143 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
1147 for (i = 0; i < 2*grid_spacing; i++)
1149 spline1d(dx, &(tmp_grid[2*grid_spacing*i]), 2*grid_spacing, tmp_u, &(tmp_t2[2*grid_spacing*i]));
1152 for (i = grid_spacing/2; i < grid_spacing+grid_spacing/2; i++)
1154 ii = i-grid_spacing/2;
1157 for (j = grid_spacing/2; j < grid_spacing+grid_spacing/2; j++)
1159 jj = j-grid_spacing/2;
1162 for (k = 0; k < 2*grid_spacing; k++)
1164 interpolate1d(xmin, dx, &(tmp_grid[2*grid_spacing*k]),
1165 &(tmp_t2[2*grid_spacing*k]), psi, &tmp_yy[k], &tmp_y1[k]);
1168 spline1d(dx, tmp_yy, 2*grid_spacing, tmp_u, tmp_u2);
1169 interpolate1d(xmin, dx, tmp_yy, tmp_u2, phi, &v, &v1);
1170 spline1d(dx, tmp_y1, 2*grid_spacing, tmp_u, tmp_u2);
1171 interpolate1d(xmin, dx, tmp_y1, tmp_u2, phi, &v2, &v12);
1173 idx = ii*grid_spacing+jj;
1174 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1175 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1176 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1177 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1183 void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1187 cmap_grid->ngrid = ngrid;
1188 cmap_grid->grid_spacing = grid_spacing;
1189 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1191 snew(cmap_grid->cmapdata, ngrid);
1193 for (i = 0; i < cmap_grid->ngrid; i++)
1195 snew(cmap_grid->cmapdata[i].cmap, 4*nelem);
1200 static int count_constraints(gmx_mtop_t *mtop, t_molinfo *mi, warninp_t wi)
1202 int count, count_mol, i, mb;
1203 gmx_molblock_t *molb;
1208 for (mb = 0; mb < mtop->nmolblock; mb++)
1211 molb = &mtop->molblock[mb];
1212 plist = mi[molb->type].plist;
1214 for (i = 0; i < F_NRE; i++)
1218 count_mol += 3*plist[i].nr;
1220 else if (interaction_function[i].flags & IF_CONSTRAINT)
1222 count_mol += plist[i].nr;
1226 if (count_mol > nrdf_internal(&mi[molb->type].atoms))
1229 "Molecule type '%s' has %d constraints.\n"
1230 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1231 *mi[molb->type].name, count_mol,
1232 nrdf_internal(&mi[molb->type].atoms));
1235 count += molb->nmol*count_mol;
1241 static void check_gbsa_params_charged(gmx_mtop_t *sys, gpp_atomtype_t atype)
1243 int i, nmiss, natoms, mt;
1245 const t_atoms *atoms;
1248 for (mt = 0; mt < sys->nmoltype; mt++)
1250 atoms = &sys->moltype[mt].atoms;
1253 for (i = 0; i < natoms; i++)
1255 q = atoms->atom[i].q;
1256 if ((get_atomtype_radius(atoms->atom[i].type, atype) == 0 ||
1257 get_atomtype_vol(atoms->atom[i].type, atype) == 0 ||
1258 get_atomtype_surftens(atoms->atom[i].type, atype) == 0 ||
1259 get_atomtype_gb_radius(atoms->atom[i].type, atype) == 0 ||
1260 get_atomtype_S_hct(atoms->atom[i].type, atype) == 0) &&
1263 fprintf(stderr, "\nGB parameter(s) zero for atom type '%s' while charge is %g\n",
1264 get_atomtype_name(atoms->atom[i].type, atype), q);
1272 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);
1277 static void check_gbsa_params(gpp_atomtype_t atype)
1281 /* If we are doing GBSA, check that we got the parameters we need
1282 * This checking is to see if there are GBSA paratmeters for all
1283 * atoms in the force field. To go around this for testing purposes
1284 * comment out the nerror++ counter temporarily
1287 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1289 if (get_atomtype_radius(i, atype) < 0 ||
1290 get_atomtype_vol(i, atype) < 0 ||
1291 get_atomtype_surftens(i, atype) < 0 ||
1292 get_atomtype_gb_radius(i, atype) < 0 ||
1293 get_atomtype_S_hct(i, atype) < 0)
1295 fprintf(stderr, "\nGB parameter(s) missing or negative for atom type '%s'\n",
1296 get_atomtype_name(i, atype));
1303 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);
1308 static real calc_temp(const gmx_mtop_t *mtop,
1309 const t_inputrec *ir,
1312 gmx_mtop_atomloop_all_t aloop;
1317 aloop = gmx_mtop_atomloop_all_init(mtop);
1318 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
1320 sum_mv2 += atom->m*norm2(v[a]);
1324 for (int g = 0; g < ir->opts.ngtc; g++)
1326 nrdf += ir->opts.nrdf[g];
1329 return sum_mv2/(nrdf*BOLTZ);
1332 static real get_max_reference_temp(const t_inputrec *ir,
1341 for (i = 0; i < ir->opts.ngtc; i++)
1343 if (ir->opts.tau_t[i] < 0)
1349 ref_t = std::max(ref_t, ir->opts.ref_t[i]);
1357 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.",
1365 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1371 verletbuf_list_setup_t ls;
1374 char warn_buf[STRLEN];
1376 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1378 /* Calculate the buffer size for simple atom vs atoms list */
1379 ls.cluster_size_i = 1;
1380 ls.cluster_size_j = 1;
1381 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1382 &ls, &n_nonlin_vsite, &rlist_1x1);
1384 /* Set the pair-list buffer size in ir */
1385 verletbuf_get_list_setup(FALSE, FALSE, &ls);
1386 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1387 &ls, &n_nonlin_vsite, &ir->rlist);
1389 if (n_nonlin_vsite > 0)
1391 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);
1392 warning_note(wi, warn_buf);
1395 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1396 1, 1, rlist_1x1, rlist_1x1-std::max(ir->rvdw, ir->rcoulomb));
1398 ir->rlistlong = ir->rlist;
1399 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1400 ls.cluster_size_i, ls.cluster_size_j,
1401 ir->rlist, ir->rlist-std::max(ir->rvdw, ir->rcoulomb));
1403 printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
1405 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
1407 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, std::sqrt(max_cutoff2(ir->ePBC, box)));
1411 int gmx_grompp(int argc, char *argv[])
1413 static const char *desc[] = {
1414 "[THISMODULE] (the gromacs preprocessor)",
1415 "reads a molecular topology file, checks the validity of the",
1416 "file, expands the topology from a molecular description to an atomic",
1417 "description. The topology file contains information about",
1418 "molecule types and the number of molecules, the preprocessor",
1419 "copies each molecule as needed. ",
1420 "There is no limitation on the number of molecule types. ",
1421 "Bonds and bond-angles can be converted into constraints, separately",
1422 "for hydrogens and heavy atoms.",
1423 "Then a coordinate file is read and velocities can be generated",
1424 "from a Maxwellian distribution if requested.",
1425 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1426 "(eg. number of MD steps, time step, cut-off), and others such as",
1427 "NEMD parameters, which are corrected so that the net acceleration",
1429 "Eventually a binary file is produced that can serve as the sole input",
1430 "file for the MD program.[PAR]",
1432 "[THISMODULE] uses the atom names from the topology file. The atom names",
1433 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1434 "warnings when they do not match the atom names in the topology.",
1435 "Note that the atom names are irrelevant for the simulation as",
1436 "only the atom types are used for generating interaction parameters.[PAR]",
1438 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1439 "etc. The preprocessor supports the following keywords::",
1442 " #ifndef VARIABLE",
1445 " #define VARIABLE",
1447 " #include \"filename\"",
1448 " #include <filename>",
1450 "The functioning of these statements in your topology may be modulated by",
1451 "using the following two flags in your [REF].mdp[ref] file::",
1453 " define = -DVARIABLE1 -DVARIABLE2",
1454 " include = -I/home/john/doe",
1456 "For further information a C-programming textbook may help you out.",
1457 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1458 "topology file written out so that you can verify its contents.[PAR]",
1460 "When using position restraints a file with restraint coordinates",
1461 "can be supplied with [TT]-r[tt], otherwise restraining will be done",
1462 "with respect to the conformation from the [TT]-c[tt] option.",
1463 "For free energy calculation the the coordinates for the B topology",
1464 "can be supplied with [TT]-rb[tt], otherwise they will be equal to",
1465 "those of the A topology.[PAR]",
1467 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1468 "The last frame with coordinates and velocities will be read,",
1469 "unless the [TT]-time[tt] option is used. Only if this information",
1470 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1471 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1472 "in your [REF].mdp[ref] file. An energy file can be supplied with",
1473 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1476 "[THISMODULE] can be used to restart simulations (preserving",
1477 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1478 "However, for simply changing the number of run steps to extend",
1479 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1480 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1481 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1482 "like output frequency, then supplying the checkpoint file to",
1483 "[THISMODULE] with [TT]-t[tt] along with a new [REF].mdp[ref] file",
1484 "with [TT]-f[tt] is the recommended procedure.[PAR]",
1486 "By default, all bonded interactions which have constant energy due to",
1487 "virtual site constructions will be removed. If this constant energy is",
1488 "not zero, this will result in a shift in the total energy. All bonded",
1489 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1490 "all constraints for distances which will be constant anyway because",
1491 "of virtual site constructions will be removed. If any constraints remain",
1492 "which involve virtual sites, a fatal error will result.[PAR]"
1494 "To verify your run input file, please take note of all warnings",
1495 "on the screen, and correct where necessary. Do also look at the contents",
1496 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1497 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1498 "with the [TT]-debug[tt] option which will give you more information",
1499 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1500 "can see the contents of the run input file with the [gmx-dump]",
1501 "program. [gmx-check] can be used to compare the contents of two",
1502 "run input files.[PAR]"
1504 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1505 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1506 "harmless, but usually they are not. The user is advised to carefully",
1507 "interpret the output messages before attempting to bypass them with",
1513 t_molinfo *mi, *intermolecular_interactions;
1514 gpp_atomtype_t atype;
1516 int nvsite, comb, mt;
1522 char fn[STRLEN], fnB[STRLEN];
1523 const char *mdparin;
1525 gmx_bool bNeedVel, bGenVel;
1526 gmx_bool have_atomnumber;
1528 gmx_bool bVerbose = FALSE;
1530 char warn_buf[STRLEN];
1533 { efMDP, NULL, NULL, ffREAD },
1534 { efMDP, "-po", "mdout", ffWRITE },
1535 { efSTX, "-c", NULL, ffREAD },
1536 { efSTX, "-r", NULL, ffOPTRD },
1537 { efSTX, "-rb", NULL, ffOPTRD },
1538 { efNDX, NULL, NULL, ffOPTRD },
1539 { efTOP, NULL, NULL, ffREAD },
1540 { efTOP, "-pp", "processed", ffOPTWR },
1541 { efTPR, "-o", NULL, ffWRITE },
1542 { efTRN, "-t", NULL, ffOPTRD },
1543 { efEDR, "-e", NULL, ffOPTRD },
1544 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1545 { efGRO, "-imd", "imdgroup", ffOPTWR },
1546 { efTRN, "-ref", "rotref", ffOPTRW }
1548 #define NFILE asize(fnm)
1550 /* Command line options */
1551 static gmx_bool bRenum = TRUE;
1552 static gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1553 static int i, maxwarn = 0;
1554 static real fr_time = -1;
1556 { "-v", FALSE, etBOOL, {&bVerbose},
1557 "Be loud and noisy" },
1558 { "-time", FALSE, etREAL, {&fr_time},
1559 "Take frame at or first after this time." },
1560 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1561 "Remove constant bonded interactions with virtual sites" },
1562 { "-maxwarn", FALSE, etINT, {&maxwarn},
1563 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1564 { "-zero", FALSE, etBOOL, {&bZero},
1565 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1566 { "-renum", FALSE, etBOOL, {&bRenum},
1567 "Renumber atomtypes and minimize number of atomtypes" }
1570 /* Initiate some variables */
1575 /* Parse the command line */
1576 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1577 asize(desc), desc, 0, NULL, &oenv))
1582 wi = init_warning(TRUE, maxwarn);
1584 /* PARAMETER file processing */
1585 mdparin = opt2fn("-f", NFILE, fnm);
1586 set_warning_line(wi, mdparin, -1);
1587 get_ir(mdparin, opt2fn("-po", NFILE, fnm), ir, opts, wi);
1591 fprintf(stderr, "checking input for internal consistency...\n");
1593 check_ir(mdparin, ir, opts, wi);
1595 if (ir->ld_seed == -1)
1597 ir->ld_seed = (gmx_int64_t)gmx_rng_make_seed();
1598 fprintf(stderr, "Setting the LD random seed to %" GMX_PRId64 "\n", ir->ld_seed);
1601 if (ir->expandedvals->lmc_seed == -1)
1603 ir->expandedvals->lmc_seed = (int)gmx_rng_make_seed();
1604 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1607 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1608 bGenVel = (bNeedVel && opts->bGenVel);
1609 if (bGenVel && ir->bContinuation)
1612 "Generating velocities is inconsistent with attempting "
1613 "to continue a previous run. Choose only one of "
1614 "gen-vel = yes and continuation = yes.");
1615 warning_error(wi, warn_buf);
1621 atype = init_atomtype();
1624 pr_symtab(debug, 0, "Just opened", &sys->symtab);
1627 strcpy(fn, ftp2fn(efTOP, NFILE, fnm));
1628 if (!gmx_fexist(fn))
1630 gmx_fatal(FARGS, "%s does not exist", fn);
1633 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1634 opts, ir, bZero, bGenVel, bVerbose, state,
1635 atype, sys, &nmi, &mi, &intermolecular_interactions,
1636 plist, &comb, &reppow, &fudgeQQ,
1642 pr_symtab(debug, 0, "After new_status", &sys->symtab);
1646 /* set parameters for virtual site construction (not for vsiten) */
1647 for (mt = 0; mt < sys->nmoltype; mt++)
1650 set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
1652 /* now throw away all obsolete bonds, angles and dihedrals: */
1653 /* note: constraints are ALWAYS removed */
1656 for (mt = 0; mt < sys->nmoltype; mt++)
1658 clean_vsite_bondeds(mi[mt].plist, sys->moltype[mt].atoms.nr, bRmVSBds);
1662 if (nvsite && ir->eI == eiNM)
1664 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");
1667 if (ir->cutoff_scheme == ecutsVERLET)
1669 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1670 ecutscheme_names[ir->cutoff_scheme]);
1672 /* Remove all charge groups */
1673 gmx_mtop_remove_chargegroups(sys);
1676 if (count_constraints(sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
1678 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1680 sprintf(warn_buf, "Can not do %s with %s, use %s",
1681 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1682 warning_error(wi, warn_buf);
1684 if (ir->bPeriodicMols)
1686 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1687 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1688 warning_error(wi, warn_buf);
1692 if (EI_SD (ir->eI) && ir->etc != etcNO)
1694 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1697 /* If we are doing QM/MM, check that we got the atom numbers */
1698 have_atomnumber = TRUE;
1699 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1701 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1703 if (!have_atomnumber && ir->bQMMM)
1707 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1708 "field you are using does not contain atom numbers fields. This is an\n"
1709 "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
1710 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1711 "an integer just before the mass column in ffXXXnb.itp.\n"
1712 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1717 if ((ir->adress->const_wf > 1) || (ir->adress->const_wf < 0))
1719 warning_error(wi, "AdResS contant weighting function should be between 0 and 1\n\n");
1721 /** TODO check size of ex+hy width against box size */
1724 /* Check for errors in the input now, since they might cause problems
1725 * during processing further down.
1727 check_warning_error(wi, FARGS);
1729 if (opt2bSet("-r", NFILE, fnm))
1731 sprintf(fn, "%s", opt2fn("-r", NFILE, fnm));
1735 sprintf(fn, "%s", opt2fn("-c", NFILE, fnm));
1737 if (opt2bSet("-rb", NFILE, fnm))
1739 sprintf(fnB, "%s", opt2fn("-rb", NFILE, fnm));
1746 if (nint_ftype(sys, mi, F_POSRES) > 0 || nint_ftype(sys, mi, F_FBPOSRES) > 0)
1750 fprintf(stderr, "Reading position restraint coords from %s", fn);
1751 if (strcmp(fn, fnB) == 0)
1753 fprintf(stderr, "\n");
1757 fprintf(stderr, " and %s\n", fnB);
1760 gen_posres(sys, mi, fn, fnB,
1761 ir->refcoord_scaling, ir->ePBC,
1762 ir->posres_com, ir->posres_comB,
1766 /* If we are using CMAP, setup the pre-interpolation grid */
1767 if (plist[F_CMAP].ncmap > 0)
1769 init_cmap_grid(&sys->ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
1770 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys->ffparams.cmap_grid);
1773 set_wall_atomtype(atype, opts, ir, wi);
1776 renum_atype(plist, sys, ir->wall_atomtype, atype, bVerbose);
1777 get_atomtype_ntypes(atype);
1780 if (ir->implicit_solvent != eisNO)
1782 /* Now we have renumbered the atom types, we can check the GBSA params */
1783 check_gbsa_params(atype);
1785 /* Check that all atoms that have charge and/or LJ-parameters also have
1786 * sensible GB-parameters
1788 check_gbsa_params_charged(sys, atype);
1791 /* PELA: Copy the atomtype data to the topology atomtype list */
1792 copy_atomtype_atomtypes(atype, &(sys->atomtypes));
1796 pr_symtab(debug, 0, "After renum_atype", &sys->symtab);
1801 fprintf(stderr, "converting bonded parameters...\n");
1804 ntype = get_atomtype_ntypes(atype);
1805 convert_params(ntype, plist, mi, intermolecular_interactions,
1806 comb, reppow, fudgeQQ, sys);
1810 pr_symtab(debug, 0, "After convert_params", &sys->symtab);
1813 /* set ptype to VSite for virtual sites */
1814 for (mt = 0; mt < sys->nmoltype; mt++)
1816 set_vsites_ptype(FALSE, &sys->moltype[mt]);
1820 pr_symtab(debug, 0, "After virtual sites", &sys->symtab);
1822 /* Check velocity for virtual sites and shells */
1825 check_vel(sys, state->v);
1828 /* check for shells and inpurecs */
1829 check_shells_inputrec(sys, ir, wi);
1834 for (i = 0; i < sys->nmoltype; i++)
1836 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &sys->moltype[i].cgs, wi);
1839 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
1841 check_bonds_timestep(sys, ir->delta_t, wi);
1844 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
1846 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.");
1849 check_warning_error(wi, FARGS);
1853 fprintf(stderr, "initialising group options...\n");
1855 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
1859 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0 &&
1862 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
1866 if (EI_MD(ir->eI) && ir->etc == etcNO)
1870 buffer_temp = opts->tempi;
1874 buffer_temp = calc_temp(sys, ir, state->v);
1876 if (buffer_temp > 0)
1878 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
1879 warning_note(wi, warn_buf);
1883 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
1884 (int)(verlet_buffer_ratio_NVE_T0*100 + 0.5));
1885 warning_note(wi, warn_buf);
1890 buffer_temp = get_max_reference_temp(ir, wi);
1893 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
1895 /* NVE with initial T=0: we add a fixed ratio to rlist.
1896 * Since we don't actually use verletbuf_tol, we set it to -1
1897 * so it can't be misused later.
1899 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
1900 ir->verletbuf_tol = -1;
1904 /* We warn for NVE simulations with >1(.1)% drift tolerance */
1905 const real drift_tol = 0.01;
1908 /* We use 2 DOF per atom = 2kT pot+kin energy, to be on
1909 * the safe side with constraints (without constraints: 3 DOF).
1911 ener_runtime = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
1913 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
1915 ir->verletbuf_tol > 1.1*drift_tol*ener_runtime)
1917 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.",
1918 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
1919 (int)(ir->verletbuf_tol/ener_runtime*100 + 0.5),
1920 (int)(100*drift_tol + 0.5),
1921 drift_tol*ener_runtime);
1922 warning_note(wi, warn_buf);
1925 set_verlet_buffer(sys, ir, buffer_temp, state->box, wi);
1930 /* Init the temperature coupling state */
1931 init_gtc_state(state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
1935 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
1937 check_eg_vs_cg(sys);
1941 pr_symtab(debug, 0, "After index", &sys->symtab);
1944 triple_check(mdparin, ir, sys, wi);
1945 close_symtab(&sys->symtab);
1948 pr_symtab(debug, 0, "After close", &sys->symtab);
1951 /* make exclusions between QM atoms */
1954 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
1956 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
1960 generate_qmexcl(sys, ir, wi);
1964 if (ftp2bSet(efTRN, NFILE, fnm))
1968 fprintf(stderr, "getting data from old trajectory ...\n");
1970 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
1971 bNeedVel, bGenVel, fr_time, ir, state, sys, oenv);
1974 if (ir->ePBC == epbcXY && ir->nwall != 2)
1976 clear_rvec(state->box[ZZ]);
1979 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
1981 set_warning_line(wi, mdparin, -1);
1982 check_chargegroup_radii(sys, ir, state->x, wi);
1985 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1987 /* Calculate the optimal grid dimensions */
1988 copy_mat(state->box, box);
1989 if (ir->ePBC == epbcXY && ir->nwall == 2)
1991 svmul(ir->wall_ewald_zfac, box[ZZ], box[ZZ]);
1993 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
1995 /* Mark fourier_spacing as not used */
1996 ir->fourier_spacing = 0;
1998 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
2000 set_warning_line(wi, mdparin, -1);
2001 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
2003 calc_grid(stdout, box, ir->fourier_spacing,
2004 &(ir->nkx), &(ir->nky), &(ir->nkz));
2007 /* MRS: eventually figure out better logic for initializing the fep
2008 values that makes declaring the lambda and declaring the state not
2009 potentially conflict if not handled correctly. */
2010 if (ir->efep != efepNO)
2012 state->fep_state = ir->fepvals->init_fep_state;
2013 for (i = 0; i < efptNR; i++)
2015 /* init_lambda trumps state definitions*/
2016 if (ir->fepvals->init_lambda >= 0)
2018 state->lambda[i] = ir->fepvals->init_lambda;
2022 if (ir->fepvals->all_lambda[i] == NULL)
2024 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2028 state->lambda[i] = ir->fepvals->all_lambda[i][state->fep_state];
2036 set_pull_init(ir, sys, state->x, state->box, state->lambda[efptMASS], oenv);
2041 set_reference_positions(ir->rot, state->x, state->box,
2042 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2046 /* reset_multinr(sys); */
2048 if (EEL_PME(ir->coulombtype))
2050 float ratio = pme_load_estimate(sys, ir, state->box);
2051 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2052 /* With free energy we might need to do PME both for the A and B state
2053 * charges. This will double the cost, but the optimal performance will
2054 * then probably be at a slightly larger cut-off and grid spacing.
2056 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2057 (ir->efep != efepNO && ratio > 2.0/3.0))
2060 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2061 "and for highly parallel simulations between 0.25 and 0.33,\n"
2062 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2063 if (ir->efep != efepNO)
2066 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2072 char warn_buf[STRLEN];
2073 double cio = compute_io(ir, sys->natoms, &sys->groups, F_NRE, 1);
2074 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2077 set_warning_line(wi, mdparin, -1);
2078 warning_note(wi, warn_buf);
2082 printf("%s\n", warn_buf);
2088 fprintf(stderr, "writing run input file...\n");
2091 done_warning(wi, FARGS);
2092 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, state, sys);
2094 /* Output IMD group, if bIMD is TRUE */
2095 write_IMDgroup_to_file(ir->bIMD, ir, state, sys, NFILE, fnm);
2099 done_atomtype(atype);
2100 done_mtop(sys, TRUE);
2101 done_inputrec_strings();