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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/gmxfio.h"
53 #include "gromacs/fileio/tpxio.h"
54 #include "gromacs/fileio/trnio.h"
55 #include "gromacs/fileio/trxio.h"
56 #include "gromacs/gmxpreprocess/add_par.h"
57 #include "gromacs/gmxpreprocess/convparm.h"
58 #include "gromacs/gmxpreprocess/gen_maxwell_velocities.h"
59 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
60 #include "gromacs/gmxpreprocess/grompp-impl.h"
61 #include "gromacs/gmxpreprocess/readir.h"
62 #include "gromacs/gmxpreprocess/sortwater.h"
63 #include "gromacs/gmxpreprocess/tomorse.h"
64 #include "gromacs/gmxpreprocess/topio.h"
65 #include "gromacs/gmxpreprocess/toputil.h"
66 #include "gromacs/gmxpreprocess/vsite_parm.h"
67 #include "gromacs/imd/imd.h"
68 #include "gromacs/legacyheaders/calcgrid.h"
69 #include "gromacs/legacyheaders/genborn.h"
70 #include "gromacs/legacyheaders/macros.h"
71 #include "gromacs/legacyheaders/names.h"
72 #include "gromacs/legacyheaders/perf_est.h"
73 #include "gromacs/legacyheaders/splitter.h"
74 #include "gromacs/legacyheaders/txtdump.h"
75 #include "gromacs/legacyheaders/warninp.h"
76 #include "gromacs/math/vec.h"
77 #include "gromacs/mdlib/calc_verletbuf.h"
78 #include "gromacs/mdlib/compute_io.h"
79 #include "gromacs/pbcutil/pbc.h"
80 #include "gromacs/random/random.h"
81 #include "gromacs/topology/mtop_util.h"
82 #include "gromacs/topology/symtab.h"
83 #include "gromacs/topology/topology.h"
84 #include "gromacs/utility/cstringutil.h"
85 #include "gromacs/utility/fatalerror.h"
86 #include "gromacs/utility/futil.h"
87 #include "gromacs/utility/smalloc.h"
88 #include "gromacs/utility/snprintf.h"
90 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
95 /* For all the molecule types */
96 for (i = 0; i < nrmols; i++)
98 n += mols[i].plist[ifunc].nr;
99 mols[i].plist[ifunc].nr = 0;
104 static int check_atom_names(const char *fn1, const char *fn2,
105 gmx_mtop_t *mtop, t_atoms *at)
107 int mb, m, i, j, nmismatch;
109 #define MAXMISMATCH 20
111 if (mtop->natoms != at->nr)
113 gmx_incons("comparing atom names");
118 for (mb = 0; mb < mtop->nmolblock; mb++)
120 tat = &mtop->moltype[mtop->molblock[mb].type].atoms;
121 for (m = 0; m < mtop->molblock[mb].nmol; m++)
123 for (j = 0; j < tat->nr; j++)
125 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
127 if (nmismatch < MAXMISMATCH)
130 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
131 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
133 else if (nmismatch == MAXMISMATCH)
135 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
147 static void check_eg_vs_cg(gmx_mtop_t *mtop)
149 int astart, mb, m, cg, j, firstj;
150 unsigned char firsteg, eg;
153 /* Go through all the charge groups and make sure all their
154 * atoms are in the same energy group.
158 for (mb = 0; mb < mtop->nmolblock; mb++)
160 molt = &mtop->moltype[mtop->molblock[mb].type];
161 for (m = 0; m < mtop->molblock[mb].nmol; m++)
163 for (cg = 0; cg < molt->cgs.nr; cg++)
165 /* Get the energy group of the first atom in this charge group */
166 firstj = astart + molt->cgs.index[cg];
167 firsteg = ggrpnr(&mtop->groups, egcENER, firstj);
168 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
170 eg = ggrpnr(&mtop->groups, egcENER, astart+j);
173 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
174 firstj+1, astart+j+1, cg+1, *molt->name);
178 astart += molt->atoms.nr;
183 static void check_cg_sizes(const char *topfn, t_block *cgs, warninp_t wi)
186 char warn_buf[STRLEN];
189 for (cg = 0; cg < cgs->nr; cg++)
191 maxsize = max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
194 if (maxsize > MAX_CHARGEGROUP_SIZE)
196 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
198 else if (maxsize > 10)
200 set_warning_line(wi, topfn, -1);
202 "The largest charge group contains %d atoms.\n"
203 "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"
204 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
205 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
207 warning_note(wi, warn_buf);
211 static void check_bonds_timestep(gmx_mtop_t *mtop, double dt, warninp_t wi)
213 /* This check is not intended to ensure accurate integration,
214 * rather it is to signal mistakes in the mdp settings.
215 * A common mistake is to forget to turn on constraints
216 * for MD after energy minimization with flexible bonds.
217 * This check can also detect too large time steps for flexible water
218 * models, but such errors will often be masked by the constraints
219 * mdp options, which turns flexible water into water with bond constraints,
220 * but without an angle constraint. Unfortunately such incorrect use
221 * of water models can not easily be detected without checking
222 * for specific model names.
224 * The stability limit of leap-frog or velocity verlet is 4.44 steps
225 * per oscillational period.
226 * But accurate bonds distributions are lost far before that limit.
227 * To allow relatively common schemes (although not common with Gromacs)
228 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
229 * we set the note limit to 10.
231 int min_steps_warn = 5;
232 int min_steps_note = 10;
235 gmx_moltype_t *moltype, *w_moltype;
237 t_ilist *ilist, *ilb, *ilc, *ils;
239 int i, a1, a2, w_a1, w_a2, j;
240 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
241 gmx_bool bFound, bWater, bWarn;
242 char warn_buf[STRLEN];
244 ip = mtop->ffparams.iparams;
246 twopi2 = sqr(2*M_PI);
248 limit2 = sqr(min_steps_note*dt);
254 for (molt = 0; molt < mtop->nmoltype; molt++)
256 moltype = &mtop->moltype[molt];
257 atom = moltype->atoms.atom;
258 ilist = moltype->ilist;
259 ilc = &ilist[F_CONSTR];
260 ils = &ilist[F_SETTLE];
261 for (ftype = 0; ftype < F_NRE; ftype++)
263 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
269 for (i = 0; i < ilb->nr; i += 3)
271 fc = ip[ilb->iatoms[i]].harmonic.krA;
272 re = ip[ilb->iatoms[i]].harmonic.rA;
273 if (ftype == F_G96BONDS)
275 /* Convert squared sqaure fc to harmonic fc */
278 a1 = ilb->iatoms[i+1];
279 a2 = ilb->iatoms[i+2];
282 if (fc > 0 && m1 > 0 && m2 > 0)
284 period2 = twopi2*m1*m2/((m1 + m2)*fc);
288 period2 = GMX_FLOAT_MAX;
292 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
293 fc, m1, m2, sqrt(period2));
295 if (period2 < limit2)
298 for (j = 0; j < ilc->nr; j += 3)
300 if ((ilc->iatoms[j+1] == a1 && ilc->iatoms[j+2] == a2) ||
301 (ilc->iatoms[j+1] == a2 && ilc->iatoms[j+2] == a1))
306 for (j = 0; j < ils->nr; j += 4)
308 if ((a1 == ils->iatoms[j+1] || a1 == ils->iatoms[j+2] || a1 == ils->iatoms[j+3]) &&
309 (a2 == ils->iatoms[j+1] || a2 == ils->iatoms[j+2] || a2 == ils->iatoms[j+3]))
315 (w_moltype == NULL || period2 < w_period2))
327 if (w_moltype != NULL)
329 bWarn = (w_period2 < sqr(min_steps_warn*dt));
330 /* A check that would recognize most water models */
331 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
332 w_moltype->atoms.nr <= 5);
333 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"
336 w_a1+1, *w_moltype->atoms.atomname[w_a1],
337 w_a2+1, *w_moltype->atoms.atomname[w_a2],
338 sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
340 "Maybe you asked for fexible water." :
341 "Maybe you forgot to change the constraints mdp option.");
344 warning(wi, warn_buf);
348 warning_note(wi, warn_buf);
353 static void check_vel(gmx_mtop_t *mtop, rvec v[])
355 gmx_mtop_atomloop_all_t aloop;
359 aloop = gmx_mtop_atomloop_all_init(mtop);
360 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
362 if (atom->ptype == eptShell ||
363 atom->ptype == eptBond ||
364 atom->ptype == eptVSite)
371 static void check_shells_inputrec(gmx_mtop_t *mtop,
375 gmx_mtop_atomloop_all_t aloop;
378 char warn_buf[STRLEN];
380 aloop = gmx_mtop_atomloop_all_init(mtop);
381 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
383 if (atom->ptype == eptShell ||
384 atom->ptype == eptBond)
389 if (IR_TWINRANGE(*ir) && (nshells > 0))
391 snprintf(warn_buf, STRLEN,
392 "The combination of using shells and a twin-range cut-off is not supported");
393 warning_error(wi, warn_buf);
395 if ((nshells > 0) && (ir->nstcalcenergy != 1))
397 set_warning_line(wi, "unknown", -1);
398 snprintf(warn_buf, STRLEN,
399 "There are %d shells, changing nstcalcenergy from %d to 1",
400 nshells, ir->nstcalcenergy);
401 ir->nstcalcenergy = 1;
402 warning(wi, warn_buf);
406 /* TODO Decide whether this function can be consolidated with
407 * gmx_mtop_ftype_count */
408 static gmx_bool nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
413 for (mb = 0; mb < mtop->nmolblock; mb++)
415 nint += mtop->molblock[mb].nmol*mi[mtop->molblock[mb].type].plist[ftype].nr;
421 /* This routine reorders the molecule type array
422 * in the order of use in the molblocks,
423 * unused molecule types are deleted.
425 static void renumber_moltypes(gmx_mtop_t *sys,
426 int *nmolinfo, t_molinfo **molinfo)
428 int *order, norder, i;
432 snew(order, *nmolinfo);
434 for (mb = 0; mb < sys->nmolblock; mb++)
436 for (i = 0; i < norder; i++)
438 if (order[i] == sys->molblock[mb].type)
445 /* This type did not occur yet, add it */
446 order[norder] = sys->molblock[mb].type;
447 /* Renumber the moltype in the topology */
450 sys->molblock[mb].type = i;
453 /* We still need to reorder the molinfo structs */
455 for (mi = 0; mi < *nmolinfo; mi++)
457 for (i = 0; i < norder; i++)
466 done_mi(&(*molinfo)[mi]);
470 minew[i] = (*molinfo)[mi];
479 static void molinfo2mtop(int nmi, t_molinfo *mi, gmx_mtop_t *mtop)
484 mtop->nmoltype = nmi;
485 snew(mtop->moltype, nmi);
486 for (m = 0; m < nmi; m++)
488 molt = &mtop->moltype[m];
489 molt->name = mi[m].name;
490 molt->atoms = mi[m].atoms;
491 /* ilists are copied later */
492 molt->cgs = mi[m].cgs;
493 molt->excls = mi[m].excls;
498 new_status(const char *topfile, const char *topppfile, const char *confin,
499 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
500 gmx_bool bGenVel, gmx_bool bVerbose, t_state *state,
501 gpp_atomtype_t atype, gmx_mtop_t *sys,
502 int *nmi, t_molinfo **mi, t_molinfo **intermolecular_interactions,
504 int *comb, double *reppow, real *fudgeQQ,
508 t_molinfo *molinfo = NULL;
510 gmx_molblock_t *molblock, *molbs;
512 int mb, i, nrmols, nmismatch;
514 gmx_bool bGB = FALSE;
515 char warn_buf[STRLEN];
519 /* Set gmx_boolean for GB */
520 if (ir->implicit_solvent)
525 /* TOPOLOGY processing */
526 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
527 plist, comb, reppow, fudgeQQ,
528 atype, &nrmols, &molinfo, intermolecular_interactions,
530 &nmolblock, &molblock, bGB,
534 snew(sys->molblock, nmolblock);
537 for (mb = 0; mb < nmolblock; mb++)
539 if (sys->nmolblock > 0 &&
540 molblock[mb].type == sys->molblock[sys->nmolblock-1].type)
542 /* Merge consecutive blocks with the same molecule type */
543 sys->molblock[sys->nmolblock-1].nmol += molblock[mb].nmol;
544 sys->natoms += molblock[mb].nmol*sys->molblock[sys->nmolblock-1].natoms_mol;
546 else if (molblock[mb].nmol > 0)
548 /* Add a new molblock to the topology */
549 molbs = &sys->molblock[sys->nmolblock];
550 *molbs = molblock[mb];
551 molbs->natoms_mol = molinfo[molbs->type].atoms.nr;
552 molbs->nposres_xA = 0;
553 molbs->nposres_xB = 0;
554 sys->natoms += molbs->nmol*molbs->natoms_mol;
558 if (sys->nmolblock == 0)
560 gmx_fatal(FARGS, "No molecules were defined in the system");
563 renumber_moltypes(sys, &nrmols, &molinfo);
567 convert_harmonics(nrmols, molinfo, atype);
570 if (ir->eDisre == edrNone)
572 i = rm_interactions(F_DISRES, nrmols, molinfo);
575 set_warning_line(wi, "unknown", -1);
576 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
577 warning_note(wi, warn_buf);
580 if (opts->bOrire == FALSE)
582 i = rm_interactions(F_ORIRES, nrmols, molinfo);
585 set_warning_line(wi, "unknown", -1);
586 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
587 warning_note(wi, warn_buf);
591 /* Copy structures from msys to sys */
592 molinfo2mtop(nrmols, molinfo, sys);
594 gmx_mtop_finalize(sys);
596 /* COORDINATE file processing */
599 fprintf(stderr, "processing coordinates...\n");
602 get_stx_coordnum(confin, &state->natoms);
603 if (state->natoms != sys->natoms)
605 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
606 " does not match topology (%s, %d)",
607 confin, state->natoms, topfile, sys->natoms);
611 /* make space for coordinates and velocities */
614 init_t_atoms(confat, state->natoms, FALSE);
615 init_state(state, state->natoms, 0, 0, 0, 0);
616 read_stx_conf(confin, title, confat, state->x, state->v, NULL, state->box);
617 /* This call fixes the box shape for runs with pressure scaling */
618 set_box_rel(ir, state);
620 nmismatch = check_atom_names(topfile, confin, sys, confat);
621 free_t_atoms(confat, TRUE);
626 sprintf(buf, "%d non-matching atom name%s\n"
627 "atom names from %s will be used\n"
628 "atom names from %s will be ignored\n",
629 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
633 /* Do more checks, mostly related to constraints */
636 fprintf(stderr, "double-checking input for internal consistency...\n");
639 int bHasNormalConstraints = 0 < (nint_ftype(sys, molinfo, F_CONSTR) +
640 nint_ftype(sys, molinfo, F_CONSTRNC));
641 int bHasAnyConstraints = bHasNormalConstraints || 0 < nint_ftype(sys, molinfo, F_SETTLE);
642 double_check(ir, state->box,
643 bHasNormalConstraints,
652 gmx_mtop_atomloop_all_t aloop;
656 snew(mass, state->natoms);
657 aloop = gmx_mtop_atomloop_all_init(sys);
658 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
664 if (opts->seed == -1)
666 useed = (int)gmx_rng_make_seed();
667 fprintf(stderr, "Setting gen_seed to %u\n", useed);
669 maxwell_speed(opts->tempi, useed, sys, state->v);
671 stop_cm(stdout, state->natoms, mass, state->x, state->v);
679 static void copy_state(const char *slog, t_trxframe *fr,
680 gmx_bool bReadVel, t_state *state,
685 if (fr->not_ok & FRAME_NOT_OK)
687 gmx_fatal(FARGS, "Can not start from an incomplete frame");
691 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
695 for (i = 0; i < state->natoms; i++)
697 copy_rvec(fr->x[i], state->x[i]);
703 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
705 for (i = 0; i < state->natoms; i++)
707 copy_rvec(fr->v[i], state->v[i]);
712 copy_mat(fr->box, state->box);
715 *use_time = fr->time;
718 static void cont_status(const char *slog, const char *ener,
719 gmx_bool bNeedVel, gmx_bool bGenVel, real fr_time,
720 t_inputrec *ir, t_state *state,
722 const output_env_t oenv)
723 /* If fr_time == -1 read the last frame available which is complete */
731 bReadVel = (bNeedVel && !bGenVel);
734 "Reading Coordinates%s and Box size from old trajectory\n",
735 bReadVel ? ", Velocities" : "");
738 fprintf(stderr, "Will read whole trajectory\n");
742 fprintf(stderr, "Will read till time %g\n", fr_time);
748 fprintf(stderr, "Velocities generated: "
749 "ignoring velocities in input trajectory\n");
751 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
755 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
761 "WARNING: Did not find a frame with velocities in file %s,\n"
762 " all velocities will be set to zero!\n\n", slog);
763 for (i = 0; i < sys->natoms; i++)
765 clear_rvec(state->v[i]);
768 /* Search for a frame without velocities */
770 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
774 state->natoms = fr.natoms;
776 if (sys->natoms != state->natoms)
778 gmx_fatal(FARGS, "Number of atoms in Topology "
779 "is not the same as in Trajectory");
781 copy_state(slog, &fr, bReadVel, state, &use_time);
783 /* Find the appropriate frame */
784 while ((fr_time == -1 || fr.time < fr_time) &&
785 read_next_frame(oenv, fp, &fr))
787 copy_state(slog, &fr, bReadVel, state, &use_time);
792 /* Set the relative box lengths for preserving the box shape.
793 * Note that this call can lead to differences in the last bit
794 * with respect to using gmx convert-tpr to create a [REF].tpx[ref] file.
796 set_box_rel(ir, state);
798 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
799 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
801 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
803 get_enx_state(ener, use_time, &sys->groups, ir, state);
804 preserve_box_shape(ir, state->box_rel, state->boxv);
808 static void read_posres(gmx_mtop_t *mtop, t_molinfo *molinfo, gmx_bool bTopB,
810 int rc_scaling, int ePBC,
814 gmx_bool bFirst = TRUE, *hadAtom;
820 int natoms, npbcdim = 0;
821 char warn_buf[STRLEN], title[STRLEN];
822 int a, i, ai, j, k, mb, nat_molb;
823 gmx_molblock_t *molb;
827 get_stx_coordnum(fn, &natoms);
828 if (natoms != mtop->natoms)
830 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);
831 warning(wi, warn_buf);
835 init_t_atoms(&dumat, natoms, FALSE);
836 read_stx_conf(fn, title, &dumat, x, v, NULL, box);
838 npbcdim = ePBC2npbcdim(ePBC);
840 if (rc_scaling != erscNO)
842 copy_mat(box, invbox);
843 for (j = npbcdim; j < DIM; j++)
845 clear_rvec(invbox[j]);
848 m_inv_ur0(invbox, invbox);
851 /* Copy the reference coordinates to mtop */
855 snew(hadAtom, natoms);
856 for (mb = 0; mb < mtop->nmolblock; mb++)
858 molb = &mtop->molblock[mb];
859 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
860 pr = &(molinfo[molb->type].plist[F_POSRES]);
861 prfb = &(molinfo[molb->type].plist[F_FBPOSRES]);
862 if (pr->nr > 0 || prfb->nr > 0)
864 atom = mtop->moltype[molb->type].atoms.atom;
865 for (i = 0; (i < pr->nr); i++)
867 ai = pr->param[i].AI;
870 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
871 ai+1, *molinfo[molb->type].name, fn, natoms);
874 if (rc_scaling == erscCOM)
876 /* Determine the center of mass of the posres reference coordinates */
877 for (j = 0; j < npbcdim; j++)
879 sum[j] += atom[ai].m*x[a+ai][j];
881 totmass += atom[ai].m;
884 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
885 for (i = 0; (i < prfb->nr); i++)
887 ai = prfb->param[i].AI;
890 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
891 ai+1, *molinfo[molb->type].name, fn, natoms);
893 if (rc_scaling == erscCOM && hadAtom[ai] == FALSE)
895 /* Determine the center of mass of the posres reference coordinates */
896 for (j = 0; j < npbcdim; j++)
898 sum[j] += atom[ai].m*x[a+ai][j];
900 totmass += atom[ai].m;
905 molb->nposres_xA = nat_molb;
906 snew(molb->posres_xA, molb->nposres_xA);
907 for (i = 0; i < nat_molb; i++)
909 copy_rvec(x[a+i], molb->posres_xA[i]);
914 molb->nposres_xB = nat_molb;
915 snew(molb->posres_xB, molb->nposres_xB);
916 for (i = 0; i < nat_molb; i++)
918 copy_rvec(x[a+i], molb->posres_xB[i]);
924 if (rc_scaling == erscCOM)
928 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
930 for (j = 0; j < npbcdim; j++)
932 com[j] = sum[j]/totmass;
934 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]);
937 if (rc_scaling != erscNO)
939 assert(npbcdim <= DIM);
941 for (mb = 0; mb < mtop->nmolblock; mb++)
943 molb = &mtop->molblock[mb];
944 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
945 if (molb->nposres_xA > 0 || molb->nposres_xB > 0)
947 xp = (!bTopB ? molb->posres_xA : molb->posres_xB);
948 for (i = 0; i < nat_molb; i++)
950 for (j = 0; j < npbcdim; j++)
952 if (rc_scaling == erscALL)
954 /* Convert from Cartesian to crystal coordinates */
955 xp[i][j] *= invbox[j][j];
956 for (k = j+1; k < npbcdim; k++)
958 xp[i][j] += invbox[k][j]*xp[i][k];
961 else if (rc_scaling == erscCOM)
963 /* Subtract the center of mass */
971 if (rc_scaling == erscCOM)
973 /* Convert the COM from Cartesian to crystal coordinates */
974 for (j = 0; j < npbcdim; j++)
976 com[j] *= invbox[j][j];
977 for (k = j+1; k < npbcdim; k++)
979 com[j] += invbox[k][j]*com[k];
985 free_t_atoms(&dumat, TRUE);
991 static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
992 char *fnA, char *fnB,
993 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,
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,
1313 gmx_mtop_atomloop_all_t aloop;
1320 aloop = gmx_mtop_atomloop_all_init(mtop);
1321 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
1323 sum_mv2 += atom->m*norm2(v[a]);
1327 for (g = 0; g < ir->opts.ngtc; g++)
1329 nrdf += ir->opts.nrdf[g];
1332 return sum_mv2/(nrdf*BOLTZ);
1335 static real get_max_reference_temp(const t_inputrec *ir,
1344 for (i = 0; i < ir->opts.ngtc; i++)
1346 if (ir->opts.tau_t[i] < 0)
1352 ref_t = max(ref_t, ir->opts.ref_t[i]);
1360 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.",
1368 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1375 verletbuf_list_setup_t ls;
1378 char warn_buf[STRLEN];
1380 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1382 /* Calculate the buffer size for simple atom vs atoms list */
1383 ls.cluster_size_i = 1;
1384 ls.cluster_size_j = 1;
1385 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1386 &ls, &n_nonlin_vsite, &rlist_1x1);
1388 /* Set the pair-list buffer size in ir */
1389 verletbuf_get_list_setup(FALSE, FALSE, &ls);
1390 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1391 &ls, &n_nonlin_vsite, &ir->rlist);
1393 if (n_nonlin_vsite > 0)
1395 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);
1396 warning_note(wi, warn_buf);
1399 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1400 1, 1, rlist_1x1, rlist_1x1-max(ir->rvdw, ir->rcoulomb));
1402 ir->rlistlong = ir->rlist;
1403 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1404 ls.cluster_size_i, ls.cluster_size_j,
1405 ir->rlist, ir->rlist-max(ir->rvdw, ir->rcoulomb));
1407 printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
1409 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
1411 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)));
1415 int gmx_grompp(int argc, char *argv[])
1417 static const char *desc[] = {
1418 "[THISMODULE] (the gromacs preprocessor)",
1419 "reads a molecular topology file, checks the validity of the",
1420 "file, expands the topology from a molecular description to an atomic",
1421 "description. The topology file contains information about",
1422 "molecule types and the number of molecules, the preprocessor",
1423 "copies each molecule as needed. ",
1424 "There is no limitation on the number of molecule types. ",
1425 "Bonds and bond-angles can be converted into constraints, separately",
1426 "for hydrogens and heavy atoms.",
1427 "Then a coordinate file is read and velocities can be generated",
1428 "from a Maxwellian distribution if requested.",
1429 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1430 "(eg. number of MD steps, time step, cut-off), and others such as",
1431 "NEMD parameters, which are corrected so that the net acceleration",
1433 "Eventually a binary file is produced that can serve as the sole input",
1434 "file for the MD program.[PAR]",
1436 "[THISMODULE] uses the atom names from the topology file. The atom names",
1437 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1438 "warnings when they do not match the atom names in the topology.",
1439 "Note that the atom names are irrelevant for the simulation as",
1440 "only the atom types are used for generating interaction parameters.[PAR]",
1442 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1443 "etc. The preprocessor supports the following keywords::",
1446 " #ifndef VARIABLE",
1449 " #define VARIABLE",
1451 " #include \"filename\"",
1452 " #include <filename>",
1454 "The functioning of these statements in your topology may be modulated by",
1455 "using the following two flags in your [REF].mdp[ref] file::",
1457 " define = -DVARIABLE1 -DVARIABLE2",
1458 " include = -I/home/john/doe",
1460 "For further information a C-programming textbook may help you out.",
1461 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1462 "topology file written out so that you can verify its contents.[PAR]",
1464 "When using position restraints a file with restraint coordinates",
1465 "can be supplied with [TT]-r[tt], otherwise restraining will be done",
1466 "with respect to the conformation from the [TT]-c[tt] option.",
1467 "For free energy calculation the the coordinates for the B topology",
1468 "can be supplied with [TT]-rb[tt], otherwise they will be equal to",
1469 "those of the A topology.[PAR]",
1471 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1472 "The last frame with coordinates and velocities will be read,",
1473 "unless the [TT]-time[tt] option is used. Only if this information",
1474 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1475 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1476 "in your [REF].mdp[ref] file. An energy file can be supplied with",
1477 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1480 "[THISMODULE] can be used to restart simulations (preserving",
1481 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1482 "However, for simply changing the number of run steps to extend",
1483 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1484 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1485 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1486 "like output frequency, then supplying the checkpoint file to",
1487 "[THISMODULE] with [TT]-t[tt] along with a new [REF].mdp[ref] file",
1488 "with [TT]-f[tt] is the recommended procedure. Actually preserving",
1489 "the ensemble (if possible) still requires passing the checkpoint",
1490 "file to [gmx-mdrun] [TT]-cpi[tt].[PAR]",
1492 "By default, all bonded interactions which have constant energy due to",
1493 "virtual site constructions will be removed. If this constant energy is",
1494 "not zero, this will result in a shift in the total energy. All bonded",
1495 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1496 "all constraints for distances which will be constant anyway because",
1497 "of virtual site constructions will be removed. If any constraints remain",
1498 "which involve virtual sites, a fatal error will result.[PAR]"
1500 "To verify your run input file, please take note of all warnings",
1501 "on the screen, and correct where necessary. Do also look at the contents",
1502 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1503 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1504 "with the [TT]-debug[tt] option which will give you more information",
1505 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1506 "can see the contents of the run input file with the [gmx-dump]",
1507 "program. [gmx-check] can be used to compare the contents of two",
1508 "run input files.[PAR]"
1510 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1511 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1512 "harmless, but usually they are not. The user is advised to carefully",
1513 "interpret the output messages before attempting to bypass them with",
1519 t_molinfo *mi, *intermolecular_interactions;
1520 gpp_atomtype_t atype;
1522 int natoms, nvsite, comb, mt;
1526 real max_spacing, fudgeQQ;
1528 char fn[STRLEN], fnB[STRLEN];
1529 const char *mdparin;
1531 gmx_bool bNeedVel, bGenVel;
1532 gmx_bool have_atomnumber;
1534 t_params *gb_plist = NULL;
1535 gmx_genborn_t *born = NULL;
1537 gmx_bool bVerbose = FALSE;
1539 char warn_buf[STRLEN];
1541 t_atoms IMDatoms; /* Atoms to be operated on interactively (IMD) */
1544 { efMDP, NULL, NULL, ffREAD },
1545 { efMDP, "-po", "mdout", ffWRITE },
1546 { efSTX, "-c", NULL, ffREAD },
1547 { efSTX, "-r", NULL, ffOPTRD },
1548 { efSTX, "-rb", NULL, ffOPTRD },
1549 { efNDX, NULL, NULL, ffOPTRD },
1550 { efTOP, NULL, NULL, ffREAD },
1551 { efTOP, "-pp", "processed", ffOPTWR },
1552 { efTPR, "-o", NULL, ffWRITE },
1553 { efTRN, "-t", NULL, ffOPTRD },
1554 { efEDR, "-e", NULL, ffOPTRD },
1555 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1556 { efGRO, "-imd", "imdgroup", ffOPTWR },
1557 { efTRN, "-ref", "rotref", ffOPTRW }
1559 #define NFILE asize(fnm)
1561 /* Command line options */
1562 static gmx_bool bRenum = TRUE;
1563 static gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1564 static int i, maxwarn = 0;
1565 static real fr_time = -1;
1567 { "-v", FALSE, etBOOL, {&bVerbose},
1568 "Be loud and noisy" },
1569 { "-time", FALSE, etREAL, {&fr_time},
1570 "Take frame at or first after this time." },
1571 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1572 "Remove constant bonded interactions with virtual sites" },
1573 { "-maxwarn", FALSE, etINT, {&maxwarn},
1574 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1575 { "-zero", FALSE, etBOOL, {&bZero},
1576 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1577 { "-renum", FALSE, etBOOL, {&bRenum},
1578 "Renumber atomtypes and minimize number of atomtypes" }
1581 /* Initiate some variables */
1586 /* Parse the command line */
1587 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1588 asize(desc), desc, 0, NULL, &oenv))
1593 wi = init_warning(TRUE, maxwarn);
1595 /* PARAMETER file processing */
1596 mdparin = opt2fn("-f", NFILE, fnm);
1597 set_warning_line(wi, mdparin, -1);
1598 get_ir(mdparin, opt2fn("-po", NFILE, fnm), ir, opts, wi);
1602 fprintf(stderr, "checking input for internal consistency...\n");
1604 check_ir(mdparin, ir, opts, wi);
1606 if (ir->ld_seed == -1)
1608 ir->ld_seed = (gmx_int64_t)gmx_rng_make_seed();
1609 fprintf(stderr, "Setting the LD random seed to %"GMX_PRId64 "\n", ir->ld_seed);
1612 if (ir->expandedvals->lmc_seed == -1)
1614 ir->expandedvals->lmc_seed = (int)gmx_rng_make_seed();
1615 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1618 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1619 bGenVel = (bNeedVel && opts->bGenVel);
1620 if (bGenVel && ir->bContinuation)
1623 "Generating velocities is inconsistent with attempting "
1624 "to continue a previous run. Choose only one of "
1625 "gen-vel = yes and continuation = yes.");
1626 warning_error(wi, warn_buf);
1632 atype = init_atomtype();
1635 pr_symtab(debug, 0, "Just opened", &sys->symtab);
1638 strcpy(fn, ftp2fn(efTOP, NFILE, fnm));
1639 if (!gmx_fexist(fn))
1641 gmx_fatal(FARGS, "%s does not exist", fn);
1644 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1645 opts, ir, bZero, bGenVel, bVerbose, state,
1646 atype, sys, &nmi, &mi, &intermolecular_interactions,
1647 plist, &comb, &reppow, &fudgeQQ,
1653 pr_symtab(debug, 0, "After new_status", &sys->symtab);
1657 /* set parameters for virtual site construction (not for vsiten) */
1658 for (mt = 0; mt < sys->nmoltype; mt++)
1661 set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
1663 /* now throw away all obsolete bonds, angles and dihedrals: */
1664 /* note: constraints are ALWAYS removed */
1667 for (mt = 0; mt < sys->nmoltype; mt++)
1669 clean_vsite_bondeds(mi[mt].plist, sys->moltype[mt].atoms.nr, bRmVSBds);
1673 if (nvsite && ir->eI == eiNM)
1675 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");
1678 if (ir->cutoff_scheme == ecutsVERLET)
1680 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1681 ecutscheme_names[ir->cutoff_scheme]);
1683 /* Remove all charge groups */
1684 gmx_mtop_remove_chargegroups(sys);
1687 if (count_constraints(sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
1689 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1691 sprintf(warn_buf, "Can not do %s with %s, use %s",
1692 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1693 warning_error(wi, warn_buf);
1695 if (ir->bPeriodicMols)
1697 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1698 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1699 warning_error(wi, warn_buf);
1703 if (EI_SD (ir->eI) && ir->etc != etcNO)
1705 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1708 /* If we are doing QM/MM, check that we got the atom numbers */
1709 have_atomnumber = TRUE;
1710 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1712 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1714 if (!have_atomnumber && ir->bQMMM)
1718 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1719 "field you are using does not contain atom numbers fields. This is an\n"
1720 "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
1721 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1722 "an integer just before the mass column in ffXXXnb.itp.\n"
1723 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1728 if ((ir->adress->const_wf > 1) || (ir->adress->const_wf < 0))
1730 warning_error(wi, "AdResS contant weighting function should be between 0 and 1\n\n");
1732 /** TODO check size of ex+hy width against box size */
1735 /* Check for errors in the input now, since they might cause problems
1736 * during processing further down.
1738 check_warning_error(wi, FARGS);
1740 if (opt2bSet("-r", NFILE, fnm))
1742 sprintf(fn, "%s", opt2fn("-r", NFILE, fnm));
1746 sprintf(fn, "%s", opt2fn("-c", NFILE, fnm));
1748 if (opt2bSet("-rb", NFILE, fnm))
1750 sprintf(fnB, "%s", opt2fn("-rb", NFILE, fnm));
1757 if (nint_ftype(sys, mi, F_POSRES) > 0 || nint_ftype(sys, mi, F_FBPOSRES) > 0)
1761 fprintf(stderr, "Reading position restraint coords from %s", fn);
1762 if (strcmp(fn, fnB) == 0)
1764 fprintf(stderr, "\n");
1768 fprintf(stderr, " and %s\n", fnB);
1771 gen_posres(sys, mi, fn, fnB,
1772 ir->refcoord_scaling, ir->ePBC,
1773 ir->posres_com, ir->posres_comB,
1777 /* If we are using CMAP, setup the pre-interpolation grid */
1778 if (plist[F_CMAP].ncmap > 0)
1780 init_cmap_grid(&sys->ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
1781 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys->ffparams.cmap_grid);
1784 set_wall_atomtype(atype, opts, ir, wi);
1787 renum_atype(plist, sys, ir->wall_atomtype, atype, bVerbose);
1788 ntype = get_atomtype_ntypes(atype);
1791 if (ir->implicit_solvent != eisNO)
1793 /* Now we have renumbered the atom types, we can check the GBSA params */
1794 check_gbsa_params(atype);
1796 /* Check that all atoms that have charge and/or LJ-parameters also have
1797 * sensible GB-parameters
1799 check_gbsa_params_charged(sys, atype);
1802 /* PELA: Copy the atomtype data to the topology atomtype list */
1803 copy_atomtype_atomtypes(atype, &(sys->atomtypes));
1807 pr_symtab(debug, 0, "After renum_atype", &sys->symtab);
1812 fprintf(stderr, "converting bonded parameters...\n");
1815 ntype = get_atomtype_ntypes(atype);
1816 convert_params(ntype, plist, mi, intermolecular_interactions,
1817 comb, reppow, fudgeQQ, sys);
1821 pr_symtab(debug, 0, "After convert_params", &sys->symtab);
1824 /* set ptype to VSite for virtual sites */
1825 for (mt = 0; mt < sys->nmoltype; mt++)
1827 set_vsites_ptype(FALSE, &sys->moltype[mt]);
1831 pr_symtab(debug, 0, "After virtual sites", &sys->symtab);
1833 /* Check velocity for virtual sites and shells */
1836 check_vel(sys, state->v);
1839 /* check for shells and inpurecs */
1840 check_shells_inputrec(sys, ir, wi);
1845 for (i = 0; i < sys->nmoltype; i++)
1847 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &sys->moltype[i].cgs, wi);
1850 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
1852 check_bonds_timestep(sys, ir->delta_t, wi);
1855 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
1857 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.");
1860 check_warning_error(wi, FARGS);
1864 fprintf(stderr, "initialising group options...\n");
1866 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
1868 bGenVel ? state->v : NULL,
1871 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0 &&
1874 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
1878 if (EI_MD(ir->eI) && ir->etc == etcNO)
1882 buffer_temp = opts->tempi;
1886 buffer_temp = calc_temp(sys, ir, state->v);
1888 if (buffer_temp > 0)
1890 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
1891 warning_note(wi, warn_buf);
1895 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
1896 (int)(verlet_buffer_ratio_NVE_T0*100 + 0.5));
1897 warning_note(wi, warn_buf);
1902 buffer_temp = get_max_reference_temp(ir, wi);
1905 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
1907 /* NVE with initial T=0: we add a fixed ratio to rlist.
1908 * Since we don't actually use verletbuf_tol, we set it to -1
1909 * so it can't be misused later.
1911 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
1912 ir->verletbuf_tol = -1;
1916 /* We warn for NVE simulations with >1(.1)% drift tolerance */
1917 const real drift_tol = 0.01;
1920 /* We use 2 DOF per atom = 2kT pot+kin energy, to be on
1921 * the safe side with constraints (without constraints: 3 DOF).
1923 ener_runtime = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
1925 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
1927 ir->verletbuf_tol > 1.1*drift_tol*ener_runtime)
1929 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.",
1930 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
1931 (int)(ir->verletbuf_tol/ener_runtime*100 + 0.5),
1932 (int)(100*drift_tol + 0.5),
1933 drift_tol*ener_runtime);
1934 warning_note(wi, warn_buf);
1937 set_verlet_buffer(sys, ir, buffer_temp, state->box, wi);
1942 /* Init the temperature coupling state */
1943 init_gtc_state(state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
1947 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
1949 check_eg_vs_cg(sys);
1953 pr_symtab(debug, 0, "After index", &sys->symtab);
1956 triple_check(mdparin, ir, sys, wi);
1957 close_symtab(&sys->symtab);
1960 pr_symtab(debug, 0, "After close", &sys->symtab);
1963 /* make exclusions between QM atoms */
1966 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
1968 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
1972 generate_qmexcl(sys, ir, wi);
1976 if (ftp2bSet(efTRN, NFILE, fnm))
1980 fprintf(stderr, "getting data from old trajectory ...\n");
1982 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
1983 bNeedVel, bGenVel, fr_time, ir, state, sys, oenv);
1986 if (ir->ePBC == epbcXY && ir->nwall != 2)
1988 clear_rvec(state->box[ZZ]);
1991 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
1993 set_warning_line(wi, mdparin, -1);
1994 check_chargegroup_radii(sys, ir, state->x, wi);
1997 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1999 /* Calculate the optimal grid dimensions */
2000 copy_mat(state->box, box);
2001 if (ir->ePBC == epbcXY && ir->nwall == 2)
2003 svmul(ir->wall_ewald_zfac, box[ZZ], box[ZZ]);
2005 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
2007 /* Mark fourier_spacing as not used */
2008 ir->fourier_spacing = 0;
2010 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
2012 set_warning_line(wi, mdparin, -1);
2013 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
2015 max_spacing = calc_grid(stdout, box, ir->fourier_spacing,
2016 &(ir->nkx), &(ir->nky), &(ir->nkz));
2019 /* MRS: eventually figure out better logic for initializing the fep
2020 values that makes declaring the lambda and declaring the state not
2021 potentially conflict if not handled correctly. */
2022 if (ir->efep != efepNO)
2024 state->fep_state = ir->fepvals->init_fep_state;
2025 for (i = 0; i < efptNR; i++)
2027 /* init_lambda trumps state definitions*/
2028 if (ir->fepvals->init_lambda >= 0)
2030 state->lambda[i] = ir->fepvals->init_lambda;
2034 if (ir->fepvals->all_lambda[i] == NULL)
2036 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2040 state->lambda[i] = ir->fepvals->all_lambda[i][state->fep_state];
2048 set_pull_init(ir, sys, state->x, state->box, state->lambda[efptMASS], oenv);
2053 set_reference_positions(ir->rot, state->x, state->box,
2054 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2058 /* reset_multinr(sys); */
2060 if (EEL_PME(ir->coulombtype))
2062 float ratio = pme_load_estimate(sys, ir, state->box);
2063 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2064 /* With free energy we might need to do PME both for the A and B state
2065 * charges. This will double the cost, but the optimal performance will
2066 * then probably be at a slightly larger cut-off and grid spacing.
2068 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2069 (ir->efep != efepNO && ratio > 2.0/3.0))
2072 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2073 "and for highly parallel simulations between 0.25 and 0.33,\n"
2074 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2075 if (ir->efep != efepNO)
2078 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2084 char warn_buf[STRLEN];
2085 double cio = compute_io(ir, sys->natoms, &sys->groups, F_NRE, 1);
2086 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2089 set_warning_line(wi, mdparin, -1);
2090 warning_note(wi, warn_buf);
2094 printf("%s\n", warn_buf);
2100 fprintf(stderr, "writing run input file...\n");
2103 done_warning(wi, FARGS);
2104 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, state, sys);
2106 /* Output IMD group, if bIMD is TRUE */
2107 write_IMDgroup_to_file(ir->bIMD, ir, state, sys, NFILE, fnm);
2111 done_atomtype(atype);
2112 done_mtop(sys, TRUE);
2113 done_inputrec_strings();