2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
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/calc_verletbuf.h"
58 #include "gromacs/gmxpreprocess/compute_io.h"
59 #include "gromacs/gmxpreprocess/convparm.h"
60 #include "gromacs/gmxpreprocess/gen_maxwell_velocities.h"
61 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
62 #include "gromacs/gmxpreprocess/grompp-impl.h"
63 #include "gromacs/gmxpreprocess/readir.h"
64 #include "gromacs/gmxpreprocess/sortwater.h"
65 #include "gromacs/gmxpreprocess/tomorse.h"
66 #include "gromacs/gmxpreprocess/topio.h"
67 #include "gromacs/gmxpreprocess/toputil.h"
68 #include "gromacs/gmxpreprocess/vsite_parm.h"
69 #include "gromacs/imd/imd.h"
70 #include "gromacs/legacyheaders/calcgrid.h"
71 #include "gromacs/legacyheaders/genborn.h"
72 #include "gromacs/legacyheaders/macros.h"
73 #include "gromacs/legacyheaders/names.h"
74 #include "gromacs/legacyheaders/perf_est.h"
75 #include "gromacs/legacyheaders/splitter.h"
76 #include "gromacs/legacyheaders/txtdump.h"
77 #include "gromacs/legacyheaders/warninp.h"
78 #include "gromacs/math/vec.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"
89 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
94 /* For all the molecule types */
95 for (i = 0; i < nrmols; i++)
97 n += mols[i].plist[ifunc].nr;
98 mols[i].plist[ifunc].nr = 0;
103 static int check_atom_names(const char *fn1, const char *fn2,
104 gmx_mtop_t *mtop, t_atoms *at)
106 int mb, m, i, j, nmismatch;
108 #define MAXMISMATCH 20
110 if (mtop->natoms != at->nr)
112 gmx_incons("comparing atom names");
117 for (mb = 0; mb < mtop->nmolblock; mb++)
119 tat = &mtop->moltype[mtop->molblock[mb].type].atoms;
120 for (m = 0; m < mtop->molblock[mb].nmol; m++)
122 for (j = 0; j < tat->nr; j++)
124 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
126 if (nmismatch < MAXMISMATCH)
129 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
130 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
132 else if (nmismatch == MAXMISMATCH)
134 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
146 static void check_eg_vs_cg(gmx_mtop_t *mtop)
148 int astart, mb, m, cg, j, firstj;
149 unsigned char firsteg, eg;
152 /* Go through all the charge groups and make sure all their
153 * atoms are in the same energy group.
157 for (mb = 0; mb < mtop->nmolblock; mb++)
159 molt = &mtop->moltype[mtop->molblock[mb].type];
160 for (m = 0; m < mtop->molblock[mb].nmol; m++)
162 for (cg = 0; cg < molt->cgs.nr; cg++)
164 /* Get the energy group of the first atom in this charge group */
165 firstj = astart + molt->cgs.index[cg];
166 firsteg = ggrpnr(&mtop->groups, egcENER, firstj);
167 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
169 eg = ggrpnr(&mtop->groups, egcENER, astart+j);
172 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
173 firstj+1, astart+j+1, cg+1, *molt->name);
177 astart += molt->atoms.nr;
182 static void check_cg_sizes(const char *topfn, t_block *cgs, warninp_t wi)
185 char warn_buf[STRLEN];
188 for (cg = 0; cg < cgs->nr; cg++)
190 maxsize = max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
193 if (maxsize > MAX_CHARGEGROUP_SIZE)
195 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
197 else if (maxsize > 10)
199 set_warning_line(wi, topfn, -1);
201 "The largest charge group contains %d atoms.\n"
202 "Since atoms only see each other when the centers of geometry of the charge groups they belong to are within the cut-off distance, too large charge groups can lead to serious cut-off artifacts.\n"
203 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
204 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
206 warning_note(wi, warn_buf);
210 static void check_bonds_timestep(gmx_mtop_t *mtop, double dt, warninp_t wi)
212 /* This check is not intended to ensure accurate integration,
213 * rather it is to signal mistakes in the mdp settings.
214 * A common mistake is to forget to turn on constraints
215 * for MD after energy minimization with flexible bonds.
216 * This check can also detect too large time steps for flexible water
217 * models, but such errors will often be masked by the constraints
218 * mdp options, which turns flexible water into water with bond constraints,
219 * but without an angle constraint. Unfortunately such incorrect use
220 * of water models can not easily be detected without checking
221 * for specific model names.
223 * The stability limit of leap-frog or velocity verlet is 4.44 steps
224 * per oscillational period.
225 * But accurate bonds distributions are lost far before that limit.
226 * To allow relatively common schemes (although not common with Gromacs)
227 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
228 * we set the note limit to 10.
230 int min_steps_warn = 5;
231 int min_steps_note = 10;
234 gmx_moltype_t *moltype, *w_moltype;
236 t_ilist *ilist, *ilb, *ilc, *ils;
238 int i, a1, a2, w_a1, w_a2, j;
239 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
240 gmx_bool bFound, bWater, bWarn;
241 char warn_buf[STRLEN];
243 ip = mtop->ffparams.iparams;
245 twopi2 = sqr(2*M_PI);
247 limit2 = sqr(min_steps_note*dt);
253 for (molt = 0; molt < mtop->nmoltype; molt++)
255 moltype = &mtop->moltype[molt];
256 atom = moltype->atoms.atom;
257 ilist = moltype->ilist;
258 ilc = &ilist[F_CONSTR];
259 ils = &ilist[F_SETTLE];
260 for (ftype = 0; ftype < F_NRE; ftype++)
262 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
268 for (i = 0; i < ilb->nr; i += 3)
270 fc = ip[ilb->iatoms[i]].harmonic.krA;
271 re = ip[ilb->iatoms[i]].harmonic.rA;
272 if (ftype == F_G96BONDS)
274 /* Convert squared sqaure fc to harmonic fc */
277 a1 = ilb->iatoms[i+1];
278 a2 = ilb->iatoms[i+2];
281 if (fc > 0 && m1 > 0 && m2 > 0)
283 period2 = twopi2*m1*m2/((m1 + m2)*fc);
287 period2 = GMX_FLOAT_MAX;
291 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
292 fc, m1, m2, sqrt(period2));
294 if (period2 < limit2)
297 for (j = 0; j < ilc->nr; j += 3)
299 if ((ilc->iatoms[j+1] == a1 && ilc->iatoms[j+2] == a2) ||
300 (ilc->iatoms[j+1] == a2 && ilc->iatoms[j+2] == a1))
305 for (j = 0; j < ils->nr; j += 4)
307 if ((a1 == ils->iatoms[j+1] || a1 == ils->iatoms[j+2] || a1 == ils->iatoms[j+3]) &&
308 (a2 == ils->iatoms[j+1] || a2 == ils->iatoms[j+2] || a2 == ils->iatoms[j+3]))
314 (w_moltype == NULL || period2 < w_period2))
326 if (w_moltype != NULL)
328 bWarn = (w_period2 < sqr(min_steps_warn*dt));
329 /* A check that would recognize most water models */
330 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
331 w_moltype->atoms.nr <= 5);
332 sprintf(warn_buf, "The bond in molecule-type %s between atoms %d %s and %d %s has an estimated oscillational period of %.1e ps, which is less than %d times the time step of %.1e ps.\n"
335 w_a1+1, *w_moltype->atoms.atomname[w_a1],
336 w_a2+1, *w_moltype->atoms.atomname[w_a2],
337 sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
339 "Maybe you asked for fexible water." :
340 "Maybe you forgot to change the constraints mdp option.");
343 warning(wi, warn_buf);
347 warning_note(wi, warn_buf);
352 static void check_vel(gmx_mtop_t *mtop, rvec v[])
354 gmx_mtop_atomloop_all_t aloop;
358 aloop = gmx_mtop_atomloop_all_init(mtop);
359 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
361 if (atom->ptype == eptShell ||
362 atom->ptype == eptBond ||
363 atom->ptype == eptVSite)
370 static void check_shells_inputrec(gmx_mtop_t *mtop,
374 gmx_mtop_atomloop_all_t aloop;
377 char warn_buf[STRLEN];
379 aloop = gmx_mtop_atomloop_all_init(mtop);
380 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
382 if (atom->ptype == eptShell ||
383 atom->ptype == eptBond)
388 if (IR_TWINRANGE(*ir) && (nshells > 0))
390 snprintf(warn_buf, STRLEN,
391 "The combination of using shells and a twin-range cut-off is not supported");
392 warning_error(wi, warn_buf);
394 if ((nshells > 0) && (ir->nstcalcenergy != 1))
396 set_warning_line(wi, "unknown", -1);
397 snprintf(warn_buf, STRLEN,
398 "There are %d shells, changing nstcalcenergy from %d to 1",
399 nshells, ir->nstcalcenergy);
400 ir->nstcalcenergy = 1;
401 warning(wi, warn_buf);
405 static gmx_bool nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
410 for (mb = 0; mb < mtop->nmolblock; mb++)
412 nint += mtop->molblock[mb].nmol*mi[mtop->molblock[mb].type].plist[ftype].nr;
418 /* This routine reorders the molecule type array
419 * in the order of use in the molblocks,
420 * unused molecule types are deleted.
422 static void renumber_moltypes(gmx_mtop_t *sys,
423 int *nmolinfo, t_molinfo **molinfo)
425 int *order, norder, i;
429 snew(order, *nmolinfo);
431 for (mb = 0; mb < sys->nmolblock; mb++)
433 for (i = 0; i < norder; i++)
435 if (order[i] == sys->molblock[mb].type)
442 /* This type did not occur yet, add it */
443 order[norder] = sys->molblock[mb].type;
444 /* Renumber the moltype in the topology */
447 sys->molblock[mb].type = i;
450 /* We still need to reorder the molinfo structs */
452 for (mi = 0; mi < *nmolinfo; mi++)
454 for (i = 0; i < norder; i++)
463 done_mi(&(*molinfo)[mi]);
467 minew[i] = (*molinfo)[mi];
476 static void molinfo2mtop(int nmi, t_molinfo *mi, gmx_mtop_t *mtop)
481 mtop->nmoltype = nmi;
482 snew(mtop->moltype, nmi);
483 for (m = 0; m < nmi; m++)
485 molt = &mtop->moltype[m];
486 molt->name = mi[m].name;
487 molt->atoms = mi[m].atoms;
488 /* ilists are copied later */
489 molt->cgs = mi[m].cgs;
490 molt->excls = mi[m].excls;
495 new_status(const char *topfile, const char *topppfile, const char *confin,
496 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
497 gmx_bool bGenVel, gmx_bool bVerbose, t_state *state,
498 gpp_atomtype_t atype, gmx_mtop_t *sys,
499 int *nmi, t_molinfo **mi, t_params plist[],
500 int *comb, double *reppow, real *fudgeQQ,
504 t_molinfo *molinfo = NULL;
506 gmx_molblock_t *molblock, *molbs;
508 int mb, i, nrmols, nmismatch;
510 gmx_bool bGB = FALSE;
511 char warn_buf[STRLEN];
515 /* Set gmx_boolean for GB */
516 if (ir->implicit_solvent)
521 /* TOPOLOGY processing */
522 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
523 plist, comb, reppow, fudgeQQ,
524 atype, &nrmols, &molinfo, ir,
525 &nmolblock, &molblock, bGB,
529 snew(sys->molblock, nmolblock);
532 for (mb = 0; mb < nmolblock; mb++)
534 if (sys->nmolblock > 0 &&
535 molblock[mb].type == sys->molblock[sys->nmolblock-1].type)
537 /* Merge consecutive blocks with the same molecule type */
538 sys->molblock[sys->nmolblock-1].nmol += molblock[mb].nmol;
539 sys->natoms += molblock[mb].nmol*sys->molblock[sys->nmolblock-1].natoms_mol;
541 else if (molblock[mb].nmol > 0)
543 /* Add a new molblock to the topology */
544 molbs = &sys->molblock[sys->nmolblock];
545 *molbs = molblock[mb];
546 molbs->natoms_mol = molinfo[molbs->type].atoms.nr;
547 molbs->nposres_xA = 0;
548 molbs->nposres_xB = 0;
549 sys->natoms += molbs->nmol*molbs->natoms_mol;
553 if (sys->nmolblock == 0)
555 gmx_fatal(FARGS, "No molecules were defined in the system");
558 renumber_moltypes(sys, &nrmols, &molinfo);
562 convert_harmonics(nrmols, molinfo, atype);
565 if (ir->eDisre == edrNone)
567 i = rm_interactions(F_DISRES, nrmols, molinfo);
570 set_warning_line(wi, "unknown", -1);
571 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
572 warning_note(wi, warn_buf);
575 if (opts->bOrire == FALSE)
577 i = rm_interactions(F_ORIRES, nrmols, molinfo);
580 set_warning_line(wi, "unknown", -1);
581 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
582 warning_note(wi, warn_buf);
586 /* Copy structures from msys to sys */
587 molinfo2mtop(nrmols, molinfo, sys);
589 gmx_mtop_finalize(sys);
591 /* COORDINATE file processing */
594 fprintf(stderr, "processing coordinates...\n");
597 get_stx_coordnum(confin, &state->natoms);
598 if (state->natoms != sys->natoms)
600 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
601 " does not match topology (%s, %d)",
602 confin, state->natoms, topfile, sys->natoms);
606 /* make space for coordinates and velocities */
609 init_t_atoms(confat, state->natoms, FALSE);
610 init_state(state, state->natoms, 0, 0, 0, 0);
611 read_stx_conf(confin, title, confat, state->x, state->v, NULL, state->box);
612 /* This call fixes the box shape for runs with pressure scaling */
613 set_box_rel(ir, state);
615 nmismatch = check_atom_names(topfile, confin, sys, confat);
616 free_t_atoms(confat, TRUE);
621 sprintf(buf, "%d non-matching atom name%s\n"
622 "atom names from %s will be used\n"
623 "atom names from %s will be ignored\n",
624 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
629 fprintf(stderr, "double-checking input for internal consistency...\n");
631 double_check(ir, state->box, nint_ftype(sys, molinfo, F_CONSTR), wi);
637 gmx_mtop_atomloop_all_t aloop;
641 snew(mass, state->natoms);
642 aloop = gmx_mtop_atomloop_all_init(sys);
643 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
649 if (opts->seed == -1)
651 useed = (int)gmx_rng_make_seed();
652 fprintf(stderr, "Setting gen_seed to %u\n", useed);
654 maxwell_speed(opts->tempi, useed, sys, state->v);
656 stop_cm(stdout, state->natoms, mass, state->x, state->v);
664 static void copy_state(const char *slog, t_trxframe *fr,
665 gmx_bool bReadVel, t_state *state,
670 if (fr->not_ok & FRAME_NOT_OK)
672 gmx_fatal(FARGS, "Can not start from an incomplete frame");
676 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
680 for (i = 0; i < state->natoms; i++)
682 copy_rvec(fr->x[i], state->x[i]);
688 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
690 for (i = 0; i < state->natoms; i++)
692 copy_rvec(fr->v[i], state->v[i]);
697 copy_mat(fr->box, state->box);
700 *use_time = fr->time;
703 static void cont_status(const char *slog, const char *ener,
704 gmx_bool bNeedVel, gmx_bool bGenVel, real fr_time,
705 t_inputrec *ir, t_state *state,
707 const output_env_t oenv)
708 /* If fr_time == -1 read the last frame available which is complete */
716 bReadVel = (bNeedVel && !bGenVel);
719 "Reading Coordinates%s and Box size from old trajectory\n",
720 bReadVel ? ", Velocities" : "");
723 fprintf(stderr, "Will read whole trajectory\n");
727 fprintf(stderr, "Will read till time %g\n", fr_time);
733 fprintf(stderr, "Velocities generated: "
734 "ignoring velocities in input trajectory\n");
736 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
740 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
746 "WARNING: Did not find a frame with velocities in file %s,\n"
747 " all velocities will be set to zero!\n\n", slog);
748 for (i = 0; i < sys->natoms; i++)
750 clear_rvec(state->v[i]);
753 /* Search for a frame without velocities */
755 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
759 state->natoms = fr.natoms;
761 if (sys->natoms != state->natoms)
763 gmx_fatal(FARGS, "Number of atoms in Topology "
764 "is not the same as in Trajectory");
766 copy_state(slog, &fr, bReadVel, state, &use_time);
768 /* Find the appropriate frame */
769 while ((fr_time == -1 || fr.time < fr_time) &&
770 read_next_frame(oenv, fp, &fr))
772 copy_state(slog, &fr, bReadVel, state, &use_time);
777 /* Set the relative box lengths for preserving the box shape.
778 * Note that this call can lead to differences in the last bit
779 * with respect to using gmx convert-tpr to create a [TT].tpx[tt] file.
781 set_box_rel(ir, state);
783 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
784 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
786 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
788 get_enx_state(ener, use_time, &sys->groups, ir, state);
789 preserve_box_shape(ir, state->box_rel, state->boxv);
793 static void read_posres(gmx_mtop_t *mtop, t_molinfo *molinfo, gmx_bool bTopB,
795 int rc_scaling, int ePBC,
799 gmx_bool bFirst = TRUE, *hadAtom;
805 int natoms, npbcdim = 0;
806 char warn_buf[STRLEN], title[STRLEN];
807 int a, i, ai, j, k, mb, nat_molb;
808 gmx_molblock_t *molb;
812 get_stx_coordnum(fn, &natoms);
813 if (natoms != mtop->natoms)
815 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);
816 warning(wi, warn_buf);
820 init_t_atoms(&dumat, natoms, FALSE);
821 read_stx_conf(fn, title, &dumat, x, v, NULL, box);
823 npbcdim = ePBC2npbcdim(ePBC);
825 if (rc_scaling != erscNO)
827 copy_mat(box, invbox);
828 for (j = npbcdim; j < DIM; j++)
830 clear_rvec(invbox[j]);
833 m_inv_ur0(invbox, invbox);
836 /* Copy the reference coordinates to mtop */
840 snew(hadAtom, natoms);
841 for (mb = 0; mb < mtop->nmolblock; mb++)
843 molb = &mtop->molblock[mb];
844 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
845 pr = &(molinfo[molb->type].plist[F_POSRES]);
846 prfb = &(molinfo[molb->type].plist[F_FBPOSRES]);
847 if (pr->nr > 0 || prfb->nr > 0)
849 atom = mtop->moltype[molb->type].atoms.atom;
850 for (i = 0; (i < pr->nr); i++)
852 ai = pr->param[i].AI;
855 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
856 ai+1, *molinfo[molb->type].name, fn, natoms);
859 if (rc_scaling == erscCOM)
861 /* Determine the center of mass of the posres reference coordinates */
862 for (j = 0; j < npbcdim; j++)
864 sum[j] += atom[ai].m*x[a+ai][j];
866 totmass += atom[ai].m;
869 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
870 for (i = 0; (i < prfb->nr); i++)
872 ai = prfb->param[i].AI;
875 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
876 ai+1, *molinfo[molb->type].name, fn, natoms);
878 if (rc_scaling == erscCOM && hadAtom[ai] == FALSE)
880 /* Determine the center of mass of the posres reference coordinates */
881 for (j = 0; j < npbcdim; j++)
883 sum[j] += atom[ai].m*x[a+ai][j];
885 totmass += atom[ai].m;
890 molb->nposres_xA = nat_molb;
891 snew(molb->posres_xA, molb->nposres_xA);
892 for (i = 0; i < nat_molb; i++)
894 copy_rvec(x[a+i], molb->posres_xA[i]);
899 molb->nposres_xB = nat_molb;
900 snew(molb->posres_xB, molb->nposres_xB);
901 for (i = 0; i < nat_molb; i++)
903 copy_rvec(x[a+i], molb->posres_xB[i]);
909 if (rc_scaling == erscCOM)
913 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
915 for (j = 0; j < npbcdim; j++)
917 com[j] = sum[j]/totmass;
919 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]);
922 if (rc_scaling != erscNO)
924 assert(npbcdim <= DIM);
926 for (mb = 0; mb < mtop->nmolblock; mb++)
928 molb = &mtop->molblock[mb];
929 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
930 if (molb->nposres_xA > 0 || molb->nposres_xB > 0)
932 xp = (!bTopB ? molb->posres_xA : molb->posres_xB);
933 for (i = 0; i < nat_molb; i++)
935 for (j = 0; j < npbcdim; j++)
937 if (rc_scaling == erscALL)
939 /* Convert from Cartesian to crystal coordinates */
940 xp[i][j] *= invbox[j][j];
941 for (k = j+1; k < npbcdim; k++)
943 xp[i][j] += invbox[k][j]*xp[i][k];
946 else if (rc_scaling == erscCOM)
948 /* Subtract the center of mass */
956 if (rc_scaling == erscCOM)
958 /* Convert the COM from Cartesian to crystal coordinates */
959 for (j = 0; j < npbcdim; j++)
961 com[j] *= invbox[j][j];
962 for (k = j+1; k < npbcdim; k++)
964 com[j] += invbox[k][j]*com[k];
970 free_t_atoms(&dumat, TRUE);
976 static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
977 char *fnA, char *fnB,
978 int rc_scaling, int ePBC,
984 read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
985 /* It is safer to simply read the b-state posres rather than trying
986 * to be smart and copy the positions.
988 read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
991 static void set_wall_atomtype(gpp_atomtype_t at, t_gromppopts *opts,
992 t_inputrec *ir, warninp_t wi)
995 char warn_buf[STRLEN];
999 fprintf(stderr, "Searching the wall atom type(s)\n");
1001 for (i = 0; i < ir->nwall; i++)
1003 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i], at);
1004 if (ir->wall_atomtype[i] == NOTSET)
1006 sprintf(warn_buf, "Specified wall atom type %s is not defined", opts->wall_atomtype[i]);
1007 warning_error(wi, warn_buf);
1012 static int nrdf_internal(t_atoms *atoms)
1017 for (i = 0; i < atoms->nr; i++)
1019 /* Vsite ptype might not be set here yet, so also check the mass */
1020 if ((atoms->atom[i].ptype == eptAtom ||
1021 atoms->atom[i].ptype == eptNucleus)
1022 && atoms->atom[i].m > 0)
1029 case 0: nrdf = 0; break;
1030 case 1: nrdf = 0; break;
1031 case 2: nrdf = 1; break;
1032 default: nrdf = nmass*3 - 6; break;
1039 spline1d( double dx,
1051 for (i = 1; i < n-1; i++)
1053 p = 0.5*y2[i-1]+2.0;
1055 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
1056 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
1061 for (i = n-2; i >= 0; i--)
1063 y2[i] = y2[i]*y2[i+1]+u[i];
1069 interpolate1d( double xmin,
1082 a = (xmin+(ix+1)*dx-x)/dx;
1083 b = (x-xmin-ix*dx)/dx;
1085 *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;
1086 *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];
1091 setup_cmap (int grid_spacing,
1094 gmx_cmap_t * cmap_grid)
1096 double *tmp_u, *tmp_u2, *tmp_yy, *tmp_y1, *tmp_t2, *tmp_grid;
1098 int i, j, k, ii, jj, kk, idx;
1100 double dx, xmin, v, v1, v2, v12;
1103 snew(tmp_u, 2*grid_spacing);
1104 snew(tmp_u2, 2*grid_spacing);
1105 snew(tmp_yy, 2*grid_spacing);
1106 snew(tmp_y1, 2*grid_spacing);
1107 snew(tmp_t2, 2*grid_spacing*2*grid_spacing);
1108 snew(tmp_grid, 2*grid_spacing*2*grid_spacing);
1110 dx = 360.0/grid_spacing;
1111 xmin = -180.0-dx*grid_spacing/2;
1113 for (kk = 0; kk < nc; kk++)
1115 /* Compute an offset depending on which cmap we are using
1116 * Offset will be the map number multiplied with the
1117 * grid_spacing * grid_spacing * 2
1119 offset = kk * grid_spacing * grid_spacing * 2;
1121 for (i = 0; i < 2*grid_spacing; i++)
1123 ii = (i+grid_spacing-grid_spacing/2)%grid_spacing;
1125 for (j = 0; j < 2*grid_spacing; j++)
1127 jj = (j+grid_spacing-grid_spacing/2)%grid_spacing;
1128 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
1132 for (i = 0; i < 2*grid_spacing; i++)
1134 spline1d(dx, &(tmp_grid[2*grid_spacing*i]), 2*grid_spacing, tmp_u, &(tmp_t2[2*grid_spacing*i]));
1137 for (i = grid_spacing/2; i < grid_spacing+grid_spacing/2; i++)
1139 ii = i-grid_spacing/2;
1142 for (j = grid_spacing/2; j < grid_spacing+grid_spacing/2; j++)
1144 jj = j-grid_spacing/2;
1147 for (k = 0; k < 2*grid_spacing; k++)
1149 interpolate1d(xmin, dx, &(tmp_grid[2*grid_spacing*k]),
1150 &(tmp_t2[2*grid_spacing*k]), psi, &tmp_yy[k], &tmp_y1[k]);
1153 spline1d(dx, tmp_yy, 2*grid_spacing, tmp_u, tmp_u2);
1154 interpolate1d(xmin, dx, tmp_yy, tmp_u2, phi, &v, &v1);
1155 spline1d(dx, tmp_y1, 2*grid_spacing, tmp_u, tmp_u2);
1156 interpolate1d(xmin, dx, tmp_y1, tmp_u2, phi, &v2, &v12);
1158 idx = ii*grid_spacing+jj;
1159 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1160 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1161 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1162 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1168 void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1172 cmap_grid->ngrid = ngrid;
1173 cmap_grid->grid_spacing = grid_spacing;
1174 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1176 snew(cmap_grid->cmapdata, ngrid);
1178 for (i = 0; i < cmap_grid->ngrid; i++)
1180 snew(cmap_grid->cmapdata[i].cmap, 4*nelem);
1185 static int count_constraints(gmx_mtop_t *mtop, t_molinfo *mi, warninp_t wi)
1187 int count, count_mol, i, mb;
1188 gmx_molblock_t *molb;
1193 for (mb = 0; mb < mtop->nmolblock; mb++)
1196 molb = &mtop->molblock[mb];
1197 plist = mi[molb->type].plist;
1199 for (i = 0; i < F_NRE; i++)
1203 count_mol += 3*plist[i].nr;
1205 else if (interaction_function[i].flags & IF_CONSTRAINT)
1207 count_mol += plist[i].nr;
1211 if (count_mol > nrdf_internal(&mi[molb->type].atoms))
1214 "Molecule type '%s' has %d constraints.\n"
1215 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1216 *mi[molb->type].name, count_mol,
1217 nrdf_internal(&mi[molb->type].atoms));
1220 count += molb->nmol*count_mol;
1226 static void check_gbsa_params_charged(gmx_mtop_t *sys, gpp_atomtype_t atype)
1228 int i, nmiss, natoms, mt;
1230 const t_atoms *atoms;
1233 for (mt = 0; mt < sys->nmoltype; mt++)
1235 atoms = &sys->moltype[mt].atoms;
1238 for (i = 0; i < natoms; i++)
1240 q = atoms->atom[i].q;
1241 if ((get_atomtype_radius(atoms->atom[i].type, atype) == 0 ||
1242 get_atomtype_vol(atoms->atom[i].type, atype) == 0 ||
1243 get_atomtype_surftens(atoms->atom[i].type, atype) == 0 ||
1244 get_atomtype_gb_radius(atoms->atom[i].type, atype) == 0 ||
1245 get_atomtype_S_hct(atoms->atom[i].type, atype) == 0) &&
1248 fprintf(stderr, "\nGB parameter(s) zero for atom type '%s' while charge is %g\n",
1249 get_atomtype_name(atoms->atom[i].type, atype), q);
1257 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);
1262 static void check_gbsa_params(gpp_atomtype_t atype)
1266 /* If we are doing GBSA, check that we got the parameters we need
1267 * This checking is to see if there are GBSA paratmeters for all
1268 * atoms in the force field. To go around this for testing purposes
1269 * comment out the nerror++ counter temporarily
1272 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1274 if (get_atomtype_radius(i, atype) < 0 ||
1275 get_atomtype_vol(i, atype) < 0 ||
1276 get_atomtype_surftens(i, atype) < 0 ||
1277 get_atomtype_gb_radius(i, atype) < 0 ||
1278 get_atomtype_S_hct(i, atype) < 0)
1280 fprintf(stderr, "\nGB parameter(s) missing or negative for atom type '%s'\n",
1281 get_atomtype_name(i, atype));
1288 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);
1293 static real calc_temp(const gmx_mtop_t *mtop,
1294 const t_inputrec *ir,
1298 gmx_mtop_atomloop_all_t aloop;
1305 aloop = gmx_mtop_atomloop_all_init(mtop);
1306 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
1308 sum_mv2 += atom->m*norm2(v[a]);
1312 for (g = 0; g < ir->opts.ngtc; g++)
1314 nrdf += ir->opts.nrdf[g];
1317 return sum_mv2/(nrdf*BOLTZ);
1320 static real get_max_reference_temp(const t_inputrec *ir,
1329 for (i = 0; i < ir->opts.ngtc; i++)
1331 if (ir->opts.tau_t[i] < 0)
1337 ref_t = max(ref_t, ir->opts.ref_t[i]);
1345 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.",
1353 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1360 verletbuf_list_setup_t ls;
1363 char warn_buf[STRLEN];
1365 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1367 /* Calculate the buffer size for simple atom vs atoms list */
1368 ls.cluster_size_i = 1;
1369 ls.cluster_size_j = 1;
1370 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1371 &ls, &n_nonlin_vsite, &rlist_1x1);
1373 /* Set the pair-list buffer size in ir */
1374 verletbuf_get_list_setup(FALSE, &ls);
1375 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1376 &ls, &n_nonlin_vsite, &ir->rlist);
1378 if (n_nonlin_vsite > 0)
1380 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);
1381 warning_note(wi, warn_buf);
1384 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1385 1, 1, rlist_1x1, rlist_1x1-max(ir->rvdw, ir->rcoulomb));
1387 ir->rlistlong = ir->rlist;
1388 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1389 ls.cluster_size_i, ls.cluster_size_j,
1390 ir->rlist, ir->rlist-max(ir->rvdw, ir->rcoulomb));
1392 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
1394 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)));
1398 int gmx_grompp(int argc, char *argv[])
1400 static const char *desc[] = {
1401 "[THISMODULE] (the gromacs preprocessor)",
1402 "reads a molecular topology file, checks the validity of the",
1403 "file, expands the topology from a molecular description to an atomic",
1404 "description. The topology file contains information about",
1405 "molecule types and the number of molecules, the preprocessor",
1406 "copies each molecule as needed. ",
1407 "There is no limitation on the number of molecule types. ",
1408 "Bonds and bond-angles can be converted into constraints, separately",
1409 "for hydrogens and heavy atoms.",
1410 "Then a coordinate file is read and velocities can be generated",
1411 "from a Maxwellian distribution if requested.",
1412 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1413 "(eg. number of MD steps, time step, cut-off), and others such as",
1414 "NEMD parameters, which are corrected so that the net acceleration",
1416 "Eventually a binary file is produced that can serve as the sole input",
1417 "file for the MD program.[PAR]",
1419 "[THISMODULE] uses the atom names from the topology file. The atom names",
1420 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1421 "warnings when they do not match the atom names in the topology.",
1422 "Note that the atom names are irrelevant for the simulation as",
1423 "only the atom types are used for generating interaction parameters.[PAR]",
1425 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1426 "etc. The preprocessor supports the following keywords:[PAR]",
1427 "#ifdef VARIABLE[BR]",
1428 "#ifndef VARIABLE[BR]",
1431 "#define VARIABLE[BR]",
1432 "#undef VARIABLE[BR]"
1433 "#include \"filename\"[BR]",
1434 "#include <filename>[PAR]",
1435 "The functioning of these statements in your topology may be modulated by",
1436 "using the following two flags in your [TT].mdp[tt] file:[PAR]",
1437 "[TT]define = -DVARIABLE1 -DVARIABLE2[BR]",
1438 "include = -I/home/john/doe[tt][BR]",
1439 "For further information a C-programming textbook may help you out.",
1440 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1441 "topology file written out so that you can verify its contents.[PAR]",
1443 /* cpp has been unnecessary for some time, hasn't it?
1444 "If your system does not have a C-preprocessor, you can still",
1445 "use [TT]grompp[tt], but you do not have access to the features ",
1446 "from the cpp. Command line options to the C-preprocessor can be given",
1447 "in the [TT].mdp[tt] file. See your local manual (man cpp).[PAR]",
1450 "When using position restraints a file with restraint coordinates",
1451 "can be supplied with [TT]-r[tt], otherwise restraining will be done",
1452 "with respect to the conformation from the [TT]-c[tt] option.",
1453 "For free energy calculation the the coordinates for the B topology",
1454 "can be supplied with [TT]-rb[tt], otherwise they will be equal to",
1455 "those of the A topology.[PAR]",
1457 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1458 "The last frame with coordinates and velocities will be read,",
1459 "unless the [TT]-time[tt] option is used. Only if this information",
1460 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1461 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1462 "in your [TT].mdp[tt] file. An energy file can be supplied with",
1463 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1466 "[THISMODULE] can be used to restart simulations (preserving",
1467 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1468 "However, for simply changing the number of run steps to extend",
1469 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1470 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1471 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1472 "like output frequency, then supplying the checkpoint file to",
1473 "[THISMODULE] with [TT]-t[tt] along with a new [TT].mdp[tt] file",
1474 "with [TT]-f[tt] is the recommended procedure.[PAR]",
1476 "By default, all bonded interactions which have constant energy due to",
1477 "virtual site constructions will be removed. If this constant energy is",
1478 "not zero, this will result in a shift in the total energy. All bonded",
1479 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1480 "all constraints for distances which will be constant anyway because",
1481 "of virtual site constructions will be removed. If any constraints remain",
1482 "which involve virtual sites, a fatal error will result.[PAR]"
1484 "To verify your run input file, please take note of all warnings",
1485 "on the screen, and correct where necessary. Do also look at the contents",
1486 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1487 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1488 "with the [TT]-debug[tt] option which will give you more information",
1489 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1490 "can see the contents of the run input file with the [gmx-dump]",
1491 "program. [gmx-check] can be used to compare the contents of two",
1492 "run input files.[PAR]"
1494 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1495 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1496 "harmless, but usually they are not. The user is advised to carefully",
1497 "interpret the output messages before attempting to bypass them with",
1504 gpp_atomtype_t atype;
1506 int natoms, nvsite, comb, mt;
1510 real max_spacing, fudgeQQ;
1512 char fn[STRLEN], fnB[STRLEN];
1513 const char *mdparin;
1515 gmx_bool bNeedVel, bGenVel;
1516 gmx_bool have_atomnumber;
1518 t_params *gb_plist = NULL;
1519 gmx_genborn_t *born = NULL;
1521 gmx_bool bVerbose = FALSE;
1523 char warn_buf[STRLEN];
1525 t_atoms IMDatoms; /* Atoms to be operated on interactively (IMD) */
1528 { efMDP, NULL, NULL, ffREAD },
1529 { efMDP, "-po", "mdout", ffWRITE },
1530 { efSTX, "-c", NULL, ffREAD },
1531 { efSTX, "-r", NULL, ffOPTRD },
1532 { efSTX, "-rb", NULL, ffOPTRD },
1533 { efNDX, NULL, NULL, ffOPTRD },
1534 { efTOP, NULL, NULL, ffREAD },
1535 { efTOP, "-pp", "processed", ffOPTWR },
1536 { efTPR, "-o", NULL, ffWRITE },
1537 { efTRN, "-t", NULL, ffOPTRD },
1538 { efEDR, "-e", NULL, ffOPTRD },
1539 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1540 { efGRO, "-imd", "imdgroup", ffOPTWR },
1541 { efTRN, "-ref", "rotref", ffOPTRW }
1543 #define NFILE asize(fnm)
1545 /* Command line options */
1546 static gmx_bool bRenum = TRUE;
1547 static gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1548 static int i, maxwarn = 0;
1549 static real fr_time = -1;
1551 { "-v", FALSE, etBOOL, {&bVerbose},
1552 "Be loud and noisy" },
1553 { "-time", FALSE, etREAL, {&fr_time},
1554 "Take frame at or first after this time." },
1555 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1556 "Remove constant bonded interactions with virtual sites" },
1557 { "-maxwarn", FALSE, etINT, {&maxwarn},
1558 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1559 { "-zero", FALSE, etBOOL, {&bZero},
1560 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1561 { "-renum", FALSE, etBOOL, {&bRenum},
1562 "Renumber atomtypes and minimize number of atomtypes" }
1565 /* Initiate some variables */
1570 /* Parse the command line */
1571 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1572 asize(desc), desc, 0, NULL, &oenv))
1577 wi = init_warning(TRUE, maxwarn);
1579 /* PARAMETER file processing */
1580 mdparin = opt2fn("-f", NFILE, fnm);
1581 set_warning_line(wi, mdparin, -1);
1582 get_ir(mdparin, opt2fn("-po", NFILE, fnm), ir, opts, wi);
1586 fprintf(stderr, "checking input for internal consistency...\n");
1588 check_ir(mdparin, ir, opts, wi);
1590 if (ir->ld_seed == -1)
1592 ir->ld_seed = (gmx_int64_t)gmx_rng_make_seed();
1593 fprintf(stderr, "Setting the LD random seed to %"GMX_PRId64 "\n", ir->ld_seed);
1596 if (ir->expandedvals->lmc_seed == -1)
1598 ir->expandedvals->lmc_seed = (int)gmx_rng_make_seed();
1599 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1602 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1603 bGenVel = (bNeedVel && opts->bGenVel);
1604 if (bGenVel && ir->bContinuation)
1607 "Generating velocities is inconsistent with attempting "
1608 "to continue a previous run. Choose only one of "
1609 "gen-vel = yes and continuation = yes.");
1610 warning_error(wi, warn_buf);
1616 atype = init_atomtype();
1619 pr_symtab(debug, 0, "Just opened", &sys->symtab);
1622 strcpy(fn, ftp2fn(efTOP, NFILE, fnm));
1623 if (!gmx_fexist(fn))
1625 gmx_fatal(FARGS, "%s does not exist", fn);
1627 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1628 opts, ir, bZero, bGenVel, bVerbose, &state,
1629 atype, sys, &nmi, &mi, plist, &comb, &reppow, &fudgeQQ,
1635 pr_symtab(debug, 0, "After new_status", &sys->symtab);
1639 /* set parameters for virtual site construction (not for vsiten) */
1640 for (mt = 0; mt < sys->nmoltype; mt++)
1643 set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
1645 /* now throw away all obsolete bonds, angles and dihedrals: */
1646 /* note: constraints are ALWAYS removed */
1649 for (mt = 0; mt < sys->nmoltype; mt++)
1651 clean_vsite_bondeds(mi[mt].plist, sys->moltype[mt].atoms.nr, bRmVSBds);
1655 if (nvsite && ir->eI == eiNM)
1657 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");
1660 if (ir->cutoff_scheme == ecutsVERLET)
1662 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1663 ecutscheme_names[ir->cutoff_scheme]);
1665 /* Remove all charge groups */
1666 gmx_mtop_remove_chargegroups(sys);
1669 if (count_constraints(sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
1671 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1673 sprintf(warn_buf, "Can not do %s with %s, use %s",
1674 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1675 warning_error(wi, warn_buf);
1677 if (ir->bPeriodicMols)
1679 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1680 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1681 warning_error(wi, warn_buf);
1685 if (EI_SD (ir->eI) && ir->etc != etcNO)
1687 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1690 /* If we are doing QM/MM, check that we got the atom numbers */
1691 have_atomnumber = TRUE;
1692 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1694 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1696 if (!have_atomnumber && ir->bQMMM)
1700 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1701 "field you are using does not contain atom numbers fields. This is an\n"
1702 "optional field (introduced in Gromacs 3.3) for general runs, but mandatory\n"
1703 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1704 "an integer just before the mass column in ffXXXnb.itp.\n"
1705 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1710 if ((ir->adress->const_wf > 1) || (ir->adress->const_wf < 0))
1712 warning_error(wi, "AdResS contant weighting function should be between 0 and 1\n\n");
1714 /** TODO check size of ex+hy width against box size */
1717 /* Check for errors in the input now, since they might cause problems
1718 * during processing further down.
1720 check_warning_error(wi, FARGS);
1722 if (opt2bSet("-r", NFILE, fnm))
1724 sprintf(fn, "%s", opt2fn("-r", NFILE, fnm));
1728 sprintf(fn, "%s", opt2fn("-c", NFILE, fnm));
1730 if (opt2bSet("-rb", NFILE, fnm))
1732 sprintf(fnB, "%s", opt2fn("-rb", NFILE, fnm));
1739 if (nint_ftype(sys, mi, F_POSRES) > 0 || nint_ftype(sys, mi, F_FBPOSRES) > 0)
1743 fprintf(stderr, "Reading position restraint coords from %s", fn);
1744 if (strcmp(fn, fnB) == 0)
1746 fprintf(stderr, "\n");
1750 fprintf(stderr, " and %s\n", fnB);
1753 gen_posres(sys, mi, fn, fnB,
1754 ir->refcoord_scaling, ir->ePBC,
1755 ir->posres_com, ir->posres_comB,
1759 /* If we are using CMAP, setup the pre-interpolation grid */
1760 if (plist[F_CMAP].ncmap > 0)
1762 init_cmap_grid(&sys->ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
1763 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys->ffparams.cmap_grid);
1766 set_wall_atomtype(atype, opts, ir, wi);
1769 renum_atype(plist, sys, ir->wall_atomtype, atype, bVerbose);
1770 ntype = get_atomtype_ntypes(atype);
1773 if (ir->implicit_solvent != eisNO)
1775 /* Now we have renumbered the atom types, we can check the GBSA params */
1776 check_gbsa_params(atype);
1778 /* Check that all atoms that have charge and/or LJ-parameters also have
1779 * sensible GB-parameters
1781 check_gbsa_params_charged(sys, atype);
1784 /* PELA: Copy the atomtype data to the topology atomtype list */
1785 copy_atomtype_atomtypes(atype, &(sys->atomtypes));
1789 pr_symtab(debug, 0, "After renum_atype", &sys->symtab);
1794 fprintf(stderr, "converting bonded parameters...\n");
1797 ntype = get_atomtype_ntypes(atype);
1798 convert_params(ntype, plist, mi, comb, reppow, fudgeQQ, sys);
1802 pr_symtab(debug, 0, "After convert_params", &sys->symtab);
1805 /* set ptype to VSite for virtual sites */
1806 for (mt = 0; mt < sys->nmoltype; mt++)
1808 set_vsites_ptype(FALSE, &sys->moltype[mt]);
1812 pr_symtab(debug, 0, "After virtual sites", &sys->symtab);
1814 /* Check velocity for virtual sites and shells */
1817 check_vel(sys, state.v);
1820 /* check for shells and inpurecs */
1821 check_shells_inputrec(sys, ir, wi);
1826 for (i = 0; i < sys->nmoltype; i++)
1828 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &sys->moltype[i].cgs, wi);
1831 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
1833 check_bonds_timestep(sys, ir->delta_t, wi);
1836 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
1838 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.");
1841 check_warning_error(wi, FARGS);
1845 fprintf(stderr, "initialising group options...\n");
1847 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
1849 bGenVel ? state.v : NULL,
1852 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0 &&
1855 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
1859 if (EI_MD(ir->eI) && ir->etc == etcNO)
1863 buffer_temp = opts->tempi;
1867 buffer_temp = calc_temp(sys, ir, state.v);
1869 if (buffer_temp > 0)
1871 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
1872 warning_note(wi, warn_buf);
1876 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
1877 (int)(verlet_buffer_ratio_NVE_T0*100 + 0.5));
1878 warning_note(wi, warn_buf);
1883 buffer_temp = get_max_reference_temp(ir, wi);
1886 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
1888 /* NVE with initial T=0: we add a fixed ratio to rlist.
1889 * Since we don't actually use verletbuf_tol, we set it to -1
1890 * so it can't be misused later.
1892 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
1893 ir->verletbuf_tol = -1;
1897 /* We warn for NVE simulations with >1(.1)% drift tolerance */
1898 const real drift_tol = 0.01;
1901 /* We use 2 DOF per atom = 2kT pot+kin energy, to be on
1902 * the safe side with constraints (without constraints: 3 DOF).
1904 ener_runtime = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
1906 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
1908 ir->verletbuf_tol > 1.1*drift_tol*ener_runtime)
1910 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.",
1911 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
1912 (int)(ir->verletbuf_tol/ener_runtime*100 + 0.5),
1913 (int)(100*drift_tol + 0.5),
1914 drift_tol*ener_runtime);
1915 warning_note(wi, warn_buf);
1918 set_verlet_buffer(sys, ir, buffer_temp, state.box, wi);
1923 /* Init the temperature coupling state */
1924 init_gtc_state(&state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
1928 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
1930 check_eg_vs_cg(sys);
1934 pr_symtab(debug, 0, "After index", &sys->symtab);
1937 triple_check(mdparin, ir, sys, wi);
1938 close_symtab(&sys->symtab);
1941 pr_symtab(debug, 0, "After close", &sys->symtab);
1944 /* make exclusions between QM atoms */
1947 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
1949 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
1953 generate_qmexcl(sys, ir, wi);
1957 if (ftp2bSet(efTRN, NFILE, fnm))
1961 fprintf(stderr, "getting data from old trajectory ...\n");
1963 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
1964 bNeedVel, bGenVel, fr_time, ir, &state, sys, oenv);
1967 if (ir->ePBC == epbcXY && ir->nwall != 2)
1969 clear_rvec(state.box[ZZ]);
1972 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
1974 set_warning_line(wi, mdparin, -1);
1975 check_chargegroup_radii(sys, ir, state.x, wi);
1978 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1980 /* Calculate the optimal grid dimensions */
1981 copy_mat(state.box, box);
1982 if (ir->ePBC == epbcXY && ir->nwall == 2)
1984 svmul(ir->wall_ewald_zfac, box[ZZ], box[ZZ]);
1986 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
1988 /* Mark fourier_spacing as not used */
1989 ir->fourier_spacing = 0;
1991 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
1993 set_warning_line(wi, mdparin, -1);
1994 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
1996 max_spacing = calc_grid(stdout, box, ir->fourier_spacing,
1997 &(ir->nkx), &(ir->nky), &(ir->nkz));
2000 /* MRS: eventually figure out better logic for initializing the fep
2001 values that makes declaring the lambda and declaring the state not
2002 potentially conflict if not handled correctly. */
2003 if (ir->efep != efepNO)
2005 state.fep_state = ir->fepvals->init_fep_state;
2006 for (i = 0; i < efptNR; i++)
2008 /* init_lambda trumps state definitions*/
2009 if (ir->fepvals->init_lambda >= 0)
2011 state.lambda[i] = ir->fepvals->init_lambda;
2015 if (ir->fepvals->all_lambda[i] == NULL)
2017 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2021 state.lambda[i] = ir->fepvals->all_lambda[i][state.fep_state];
2027 if (ir->ePull != epullNO)
2029 set_pull_init(ir, sys, state.x, state.box, state.lambda[efptMASS], oenv, opts->pull_start);
2034 set_reference_positions(ir->rot, state.x, state.box,
2035 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2039 /* reset_multinr(sys); */
2041 if (EEL_PME(ir->coulombtype))
2043 float ratio = pme_load_estimate(sys, ir, state.box);
2044 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2045 /* With free energy we might need to do PME both for the A and B state
2046 * charges. This will double the cost, but the optimal performance will
2047 * then probably be at a slightly larger cut-off and grid spacing.
2049 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2050 (ir->efep != efepNO && ratio > 2.0/3.0))
2053 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2054 "and for highly parallel simulations between 0.25 and 0.33,\n"
2055 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2056 if (ir->efep != efepNO)
2059 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2065 char warn_buf[STRLEN];
2066 double cio = compute_io(ir, sys->natoms, &sys->groups, F_NRE, 1);
2067 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2070 set_warning_line(wi, mdparin, -1);
2071 warning_note(wi, warn_buf);
2075 printf("%s\n", warn_buf);
2081 fprintf(stderr, "writing run input file...\n");
2084 done_warning(wi, FARGS);
2085 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, &state, sys);
2087 /* Output IMD group, if bIMD is TRUE */
2088 write_IMDgroup_to_file(ir->bIMD, ir, &state, sys, NFILE, fnm);
2090 done_atomtype(atype);
2091 done_mtop(sys, TRUE);
2092 done_inputrec_strings();