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49 #include <sys/types.h>
51 #include "gromacs/commandline/pargs.h"
52 #include "gromacs/fileio/confio.h"
53 #include "gromacs/fileio/enxio.h"
54 #include "gromacs/fileio/tpxio.h"
55 #include "gromacs/fileio/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/gmxassert.h"
88 #include "gromacs/utility/smalloc.h"
89 #include "gromacs/utility/snprintf.h"
91 static int rm_interactions(int ifunc, int nrmols, t_molinfo mols[])
96 /* For all the molecule types */
97 for (i = 0; i < nrmols; i++)
99 n += mols[i].plist[ifunc].nr;
100 mols[i].plist[ifunc].nr = 0;
105 static int check_atom_names(const char *fn1, const char *fn2,
106 gmx_mtop_t *mtop, t_atoms *at)
108 int mb, m, i, j, nmismatch;
110 #define MAXMISMATCH 20
112 if (mtop->natoms != at->nr)
114 gmx_incons("comparing atom names");
119 for (mb = 0; mb < mtop->nmolblock; mb++)
121 tat = &mtop->moltype[mtop->molblock[mb].type].atoms;
122 for (m = 0; m < mtop->molblock[mb].nmol; m++)
124 for (j = 0; j < tat->nr; j++)
126 if (strcmp( *(tat->atomname[j]), *(at->atomname[i]) ) != 0)
128 if (nmismatch < MAXMISMATCH)
131 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
132 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
134 else if (nmismatch == MAXMISMATCH)
136 fprintf(stderr, "(more than %d non-matching atom names)\n", MAXMISMATCH);
148 static void check_eg_vs_cg(gmx_mtop_t *mtop)
150 int astart, mb, m, cg, j, firstj;
151 unsigned char firsteg, eg;
154 /* Go through all the charge groups and make sure all their
155 * atoms are in the same energy group.
159 for (mb = 0; mb < mtop->nmolblock; mb++)
161 molt = &mtop->moltype[mtop->molblock[mb].type];
162 for (m = 0; m < mtop->molblock[mb].nmol; m++)
164 for (cg = 0; cg < molt->cgs.nr; cg++)
166 /* Get the energy group of the first atom in this charge group */
167 firstj = astart + molt->cgs.index[cg];
168 firsteg = ggrpnr(&mtop->groups, egcENER, firstj);
169 for (j = molt->cgs.index[cg]+1; j < molt->cgs.index[cg+1]; j++)
171 eg = ggrpnr(&mtop->groups, egcENER, astart+j);
174 gmx_fatal(FARGS, "atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
175 firstj+1, astart+j+1, cg+1, *molt->name);
179 astart += molt->atoms.nr;
184 static void check_cg_sizes(const char *topfn, t_block *cgs, warninp_t wi)
187 char warn_buf[STRLEN];
190 for (cg = 0; cg < cgs->nr; cg++)
192 maxsize = std::max(maxsize, cgs->index[cg+1]-cgs->index[cg]);
195 if (maxsize > MAX_CHARGEGROUP_SIZE)
197 gmx_fatal(FARGS, "The largest charge group contains %d atoms. The maximum is %d.", maxsize, MAX_CHARGEGROUP_SIZE);
199 else if (maxsize > 10)
201 set_warning_line(wi, topfn, -1);
203 "The largest charge group contains %d atoms.\n"
204 "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"
205 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
206 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
208 warning_note(wi, warn_buf);
212 static void check_bonds_timestep(gmx_mtop_t *mtop, double dt, warninp_t wi)
214 /* This check is not intended to ensure accurate integration,
215 * rather it is to signal mistakes in the mdp settings.
216 * A common mistake is to forget to turn on constraints
217 * for MD after energy minimization with flexible bonds.
218 * This check can also detect too large time steps for flexible water
219 * models, but such errors will often be masked by the constraints
220 * mdp options, which turns flexible water into water with bond constraints,
221 * but without an angle constraint. Unfortunately such incorrect use
222 * of water models can not easily be detected without checking
223 * for specific model names.
225 * The stability limit of leap-frog or velocity verlet is 4.44 steps
226 * per oscillational period.
227 * But accurate bonds distributions are lost far before that limit.
228 * To allow relatively common schemes (although not common with Gromacs)
229 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
230 * we set the note limit to 10.
232 int min_steps_warn = 5;
233 int min_steps_note = 10;
236 gmx_moltype_t *moltype, *w_moltype;
238 t_ilist *ilist, *ilb, *ilc, *ils;
240 int i, a1, a2, w_a1, w_a2, j;
241 real twopi2, limit2, fc, re, m1, m2, period2, w_period2;
242 gmx_bool bFound, bWater, bWarn;
243 char warn_buf[STRLEN];
245 ip = mtop->ffparams.iparams;
247 twopi2 = sqr(2*M_PI);
249 limit2 = sqr(min_steps_note*dt);
255 for (molt = 0; molt < mtop->nmoltype; molt++)
257 moltype = &mtop->moltype[molt];
258 atom = moltype->atoms.atom;
259 ilist = moltype->ilist;
260 ilc = &ilist[F_CONSTR];
261 ils = &ilist[F_SETTLE];
262 for (ftype = 0; ftype < F_NRE; ftype++)
264 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
270 for (i = 0; i < ilb->nr; i += 3)
272 fc = ip[ilb->iatoms[i]].harmonic.krA;
273 re = ip[ilb->iatoms[i]].harmonic.rA;
274 if (ftype == F_G96BONDS)
276 /* Convert squared sqaure fc to harmonic fc */
279 a1 = ilb->iatoms[i+1];
280 a2 = ilb->iatoms[i+2];
283 if (fc > 0 && m1 > 0 && m2 > 0)
285 period2 = twopi2*m1*m2/((m1 + m2)*fc);
289 period2 = GMX_FLOAT_MAX;
293 fprintf(debug, "fc %g m1 %g m2 %g period %g\n",
294 fc, m1, m2, std::sqrt(period2));
296 if (period2 < limit2)
299 for (j = 0; j < ilc->nr; j += 3)
301 if ((ilc->iatoms[j+1] == a1 && ilc->iatoms[j+2] == a2) ||
302 (ilc->iatoms[j+1] == a2 && ilc->iatoms[j+2] == a1))
307 for (j = 0; j < ils->nr; j += 4)
309 if ((a1 == ils->iatoms[j+1] || a1 == ils->iatoms[j+2] || a1 == ils->iatoms[j+3]) &&
310 (a2 == ils->iatoms[j+1] || a2 == ils->iatoms[j+2] || a2 == ils->iatoms[j+3]))
316 (w_moltype == NULL || period2 < w_period2))
328 if (w_moltype != NULL)
330 bWarn = (w_period2 < sqr(min_steps_warn*dt));
331 /* A check that would recognize most water models */
332 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
333 w_moltype->atoms.nr <= 5);
334 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"
337 w_a1+1, *w_moltype->atoms.atomname[w_a1],
338 w_a2+1, *w_moltype->atoms.atomname[w_a2],
339 std::sqrt(w_period2), bWarn ? min_steps_warn : min_steps_note, dt,
341 "Maybe you asked for fexible water." :
342 "Maybe you forgot to change the constraints mdp option.");
345 warning(wi, warn_buf);
349 warning_note(wi, warn_buf);
354 static void check_vel(gmx_mtop_t *mtop, rvec v[])
356 gmx_mtop_atomloop_all_t aloop;
360 aloop = gmx_mtop_atomloop_all_init(mtop);
361 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
363 if (atom->ptype == eptShell ||
364 atom->ptype == eptBond ||
365 atom->ptype == eptVSite)
372 static void check_shells_inputrec(gmx_mtop_t *mtop,
376 gmx_mtop_atomloop_all_t aloop;
379 char warn_buf[STRLEN];
381 aloop = gmx_mtop_atomloop_all_init(mtop);
382 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
384 if (atom->ptype == eptShell ||
385 atom->ptype == eptBond)
390 if (IR_TWINRANGE(*ir) && (nshells > 0))
392 snprintf(warn_buf, STRLEN,
393 "The combination of using shells and a twin-range cut-off is not supported");
394 warning_error(wi, warn_buf);
396 if ((nshells > 0) && (ir->nstcalcenergy != 1))
398 set_warning_line(wi, "unknown", -1);
399 snprintf(warn_buf, STRLEN,
400 "There are %d shells, changing nstcalcenergy from %d to 1",
401 nshells, ir->nstcalcenergy);
402 ir->nstcalcenergy = 1;
403 warning(wi, warn_buf);
407 /* TODO Decide whether this function can be consolidated with
408 * gmx_mtop_ftype_count */
409 static gmx_bool nint_ftype(gmx_mtop_t *mtop, t_molinfo *mi, int ftype)
414 for (mb = 0; mb < mtop->nmolblock; mb++)
416 nint += mtop->molblock[mb].nmol*mi[mtop->molblock[mb].type].plist[ftype].nr;
422 /* This routine reorders the molecule type array
423 * in the order of use in the molblocks,
424 * unused molecule types are deleted.
426 static void renumber_moltypes(gmx_mtop_t *sys,
427 int *nmolinfo, t_molinfo **molinfo)
429 int *order, norder, i;
433 snew(order, *nmolinfo);
435 for (mb = 0; mb < sys->nmolblock; mb++)
437 for (i = 0; i < norder; i++)
439 if (order[i] == sys->molblock[mb].type)
446 /* This type did not occur yet, add it */
447 order[norder] = sys->molblock[mb].type;
448 /* Renumber the moltype in the topology */
451 sys->molblock[mb].type = i;
454 /* We still need to reorder the molinfo structs */
456 for (mi = 0; mi < *nmolinfo; mi++)
458 for (i = 0; i < norder; i++)
467 done_mi(&(*molinfo)[mi]);
471 minew[i] = (*molinfo)[mi];
480 static void molinfo2mtop(int nmi, t_molinfo *mi, gmx_mtop_t *mtop)
485 mtop->nmoltype = nmi;
486 snew(mtop->moltype, nmi);
487 for (m = 0; m < nmi; m++)
489 molt = &mtop->moltype[m];
490 molt->name = mi[m].name;
491 molt->atoms = mi[m].atoms;
492 /* ilists are copied later */
493 molt->cgs = mi[m].cgs;
494 molt->excls = mi[m].excls;
499 new_status(const char *topfile, const char *topppfile, const char *confin,
500 t_gromppopts *opts, t_inputrec *ir, gmx_bool bZero,
501 gmx_bool bGenVel, gmx_bool bVerbose, t_state *state,
502 gpp_atomtype_t atype, gmx_mtop_t *sys,
503 int *nmi, t_molinfo **mi, t_molinfo **intermolecular_interactions,
505 int *comb, double *reppow, real *fudgeQQ,
509 t_molinfo *molinfo = NULL;
511 gmx_molblock_t *molblock, *molbs;
513 int mb, i, nrmols, nmismatch;
515 gmx_bool bGB = FALSE;
516 char warn_buf[STRLEN];
520 /* Set gmx_boolean for GB */
521 if (ir->implicit_solvent)
526 /* TOPOLOGY processing */
527 sys->name = do_top(bVerbose, topfile, topppfile, opts, bZero, &(sys->symtab),
528 plist, comb, reppow, fudgeQQ,
529 atype, &nrmols, &molinfo, intermolecular_interactions,
531 &nmolblock, &molblock, bGB,
535 snew(sys->molblock, nmolblock);
538 for (mb = 0; mb < nmolblock; mb++)
540 if (sys->nmolblock > 0 &&
541 molblock[mb].type == sys->molblock[sys->nmolblock-1].type)
543 /* Merge consecutive blocks with the same molecule type */
544 sys->molblock[sys->nmolblock-1].nmol += molblock[mb].nmol;
545 sys->natoms += molblock[mb].nmol*sys->molblock[sys->nmolblock-1].natoms_mol;
547 else if (molblock[mb].nmol > 0)
549 /* Add a new molblock to the topology */
550 molbs = &sys->molblock[sys->nmolblock];
551 *molbs = molblock[mb];
552 molbs->natoms_mol = molinfo[molbs->type].atoms.nr;
553 molbs->nposres_xA = 0;
554 molbs->nposres_xB = 0;
555 sys->natoms += molbs->nmol*molbs->natoms_mol;
559 if (sys->nmolblock == 0)
561 gmx_fatal(FARGS, "No molecules were defined in the system");
564 renumber_moltypes(sys, &nrmols, &molinfo);
568 convert_harmonics(nrmols, molinfo, atype);
571 if (ir->eDisre == edrNone)
573 i = rm_interactions(F_DISRES, nrmols, molinfo);
576 set_warning_line(wi, "unknown", -1);
577 sprintf(warn_buf, "disre = no, removed %d distance restraints", i);
578 warning_note(wi, warn_buf);
581 if (opts->bOrire == FALSE)
583 i = rm_interactions(F_ORIRES, nrmols, molinfo);
586 set_warning_line(wi, "unknown", -1);
587 sprintf(warn_buf, "orire = no, removed %d orientation restraints", i);
588 warning_note(wi, warn_buf);
592 /* Copy structures from msys to sys */
593 molinfo2mtop(nrmols, molinfo, sys);
595 gmx_mtop_finalize(sys);
597 /* COORDINATE file processing */
600 fprintf(stderr, "processing coordinates...\n");
603 get_stx_coordnum(confin, &state->natoms);
604 if (state->natoms != sys->natoms)
606 gmx_fatal(FARGS, "number of coordinates in coordinate file (%s, %d)\n"
607 " does not match topology (%s, %d)",
608 confin, state->natoms, topfile, sys->natoms);
612 /* make space for coordinates and velocities */
615 init_t_atoms(confat, state->natoms, FALSE);
616 init_state(state, state->natoms, 0, 0, 0, 0);
617 read_stx_conf(confin, title, confat, state->x, state->v, NULL, state->box);
618 /* This call fixes the box shape for runs with pressure scaling */
619 set_box_rel(ir, state);
621 nmismatch = check_atom_names(topfile, confin, sys, confat);
622 free_t_atoms(confat, TRUE);
627 sprintf(buf, "%d non-matching atom name%s\n"
628 "atom names from %s will be used\n"
629 "atom names from %s will be ignored\n",
630 nmismatch, (nmismatch == 1) ? "" : "s", topfile, confin);
634 /* Do more checks, mostly related to constraints */
637 fprintf(stderr, "double-checking input for internal consistency...\n");
640 int bHasNormalConstraints = 0 < (nint_ftype(sys, molinfo, F_CONSTR) +
641 nint_ftype(sys, molinfo, F_CONSTRNC));
642 int bHasAnyConstraints = bHasNormalConstraints || 0 < nint_ftype(sys, molinfo, F_SETTLE);
643 double_check(ir, state->box,
644 bHasNormalConstraints,
653 gmx_mtop_atomloop_all_t aloop;
657 snew(mass, state->natoms);
658 aloop = gmx_mtop_atomloop_all_init(sys);
659 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
665 if (opts->seed == -1)
667 useed = (int)gmx_rng_make_seed();
668 fprintf(stderr, "Setting gen_seed to %u\n", useed);
670 maxwell_speed(opts->tempi, useed, sys, state->v);
672 stop_cm(stdout, state->natoms, mass, state->x, state->v);
680 static void copy_state(const char *slog, t_trxframe *fr,
681 gmx_bool bReadVel, t_state *state,
686 if (fr->not_ok & FRAME_NOT_OK)
688 gmx_fatal(FARGS, "Can not start from an incomplete frame");
692 gmx_fatal(FARGS, "Did not find a frame with coordinates in file %s",
696 for (i = 0; i < state->natoms; i++)
698 copy_rvec(fr->x[i], state->x[i]);
704 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
706 for (i = 0; i < state->natoms; i++)
708 copy_rvec(fr->v[i], state->v[i]);
713 copy_mat(fr->box, state->box);
716 *use_time = fr->time;
719 static void cont_status(const char *slog, const char *ener,
720 gmx_bool bNeedVel, gmx_bool bGenVel, real fr_time,
721 t_inputrec *ir, t_state *state,
723 const output_env_t oenv)
724 /* If fr_time == -1 read the last frame available which is complete */
732 bReadVel = (bNeedVel && !bGenVel);
735 "Reading Coordinates%s and Box size from old trajectory\n",
736 bReadVel ? ", Velocities" : "");
739 fprintf(stderr, "Will read whole trajectory\n");
743 fprintf(stderr, "Will read till time %g\n", fr_time);
749 fprintf(stderr, "Velocities generated: "
750 "ignoring velocities in input trajectory\n");
752 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
756 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X | TRX_NEED_V);
762 "WARNING: Did not find a frame with velocities in file %s,\n"
763 " all velocities will be set to zero!\n\n", slog);
764 for (i = 0; i < sys->natoms; i++)
766 clear_rvec(state->v[i]);
769 /* Search for a frame without velocities */
771 read_first_frame(oenv, &fp, slog, &fr, TRX_NEED_X);
775 state->natoms = fr.natoms;
777 if (sys->natoms != state->natoms)
779 gmx_fatal(FARGS, "Number of atoms in Topology "
780 "is not the same as in Trajectory");
782 copy_state(slog, &fr, bReadVel, state, &use_time);
784 /* Find the appropriate frame */
785 while ((fr_time == -1 || fr.time < fr_time) &&
786 read_next_frame(oenv, fp, &fr))
788 copy_state(slog, &fr, bReadVel, state, &use_time);
793 /* Set the relative box lengths for preserving the box shape.
794 * Note that this call can lead to differences in the last bit
795 * with respect to using gmx convert-tpr to create a [REF].tpx[ref] file.
797 set_box_rel(ir, state);
799 fprintf(stderr, "Using frame at t = %g ps\n", use_time);
800 fprintf(stderr, "Starting time for run is %g ps\n", ir->init_t);
802 if ((ir->epc != epcNO || ir->etc == etcNOSEHOOVER) && ener)
804 get_enx_state(ener, use_time, &sys->groups, ir, state);
805 preserve_box_shape(ir, state->box_rel, state->boxv);
809 static void read_posres(gmx_mtop_t *mtop, t_molinfo *molinfo, gmx_bool bTopB,
811 int rc_scaling, int ePBC,
821 int natoms, npbcdim = 0;
822 char warn_buf[STRLEN], title[STRLEN];
823 int a, i, ai, j, k, mb, nat_molb;
824 gmx_molblock_t *molb;
828 get_stx_coordnum(fn, &natoms);
829 if (natoms != mtop->natoms)
831 sprintf(warn_buf, "The number of atoms in %s (%d) does not match the number of atoms in the topology (%d). Will assume that the first %d atoms in the topology and %s match.", fn, natoms, mtop->natoms, std::min(mtop->natoms, natoms), fn);
832 warning(wi, warn_buf);
836 init_t_atoms(&dumat, natoms, FALSE);
837 read_stx_conf(fn, title, &dumat, x, v, NULL, box);
839 npbcdim = ePBC2npbcdim(ePBC);
841 if (rc_scaling != erscNO)
843 copy_mat(box, invbox);
844 for (j = npbcdim; j < DIM; j++)
846 clear_rvec(invbox[j]);
849 m_inv_ur0(invbox, invbox);
852 /* Copy the reference coordinates to mtop */
856 snew(hadAtom, natoms);
857 for (mb = 0; mb < mtop->nmolblock; mb++)
859 molb = &mtop->molblock[mb];
860 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
861 pr = &(molinfo[molb->type].plist[F_POSRES]);
862 prfb = &(molinfo[molb->type].plist[F_FBPOSRES]);
863 if (pr->nr > 0 || prfb->nr > 0)
865 atom = mtop->moltype[molb->type].atoms.atom;
866 for (i = 0; (i < pr->nr); i++)
868 ai = pr->param[i].AI;
871 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
872 ai+1, *molinfo[molb->type].name, fn, natoms);
875 if (rc_scaling == erscCOM)
877 /* Determine the center of mass of the posres reference coordinates */
878 for (j = 0; j < npbcdim; j++)
880 sum[j] += atom[ai].m*x[a+ai][j];
882 totmass += atom[ai].m;
885 /* Same for flat-bottomed posres, but do not count an atom twice for COM */
886 for (i = 0; (i < prfb->nr); i++)
888 ai = prfb->param[i].AI;
891 gmx_fatal(FARGS, "Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
892 ai+1, *molinfo[molb->type].name, fn, natoms);
894 if (rc_scaling == erscCOM && hadAtom[ai] == FALSE)
896 /* Determine the center of mass of the posres reference coordinates */
897 for (j = 0; j < npbcdim; j++)
899 sum[j] += atom[ai].m*x[a+ai][j];
901 totmass += atom[ai].m;
906 molb->nposres_xA = nat_molb;
907 snew(molb->posres_xA, molb->nposres_xA);
908 for (i = 0; i < nat_molb; i++)
910 copy_rvec(x[a+i], molb->posres_xA[i]);
915 molb->nposres_xB = nat_molb;
916 snew(molb->posres_xB, molb->nposres_xB);
917 for (i = 0; i < nat_molb; i++)
919 copy_rvec(x[a+i], molb->posres_xB[i]);
925 if (rc_scaling == erscCOM)
929 gmx_fatal(FARGS, "The total mass of the position restraint atoms is 0");
931 for (j = 0; j < npbcdim; j++)
933 com[j] = sum[j]/totmass;
935 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]);
938 if (rc_scaling != erscNO)
940 GMX_ASSERT(npbcdim <= DIM, "Only DIM dimensions can have PBC");
942 for (mb = 0; mb < mtop->nmolblock; mb++)
944 molb = &mtop->molblock[mb];
945 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
946 if (molb->nposres_xA > 0 || molb->nposres_xB > 0)
948 xp = (!bTopB ? molb->posres_xA : molb->posres_xB);
949 for (i = 0; i < nat_molb; i++)
951 for (j = 0; j < npbcdim; j++)
953 if (rc_scaling == erscALL)
955 /* Convert from Cartesian to crystal coordinates */
956 xp[i][j] *= invbox[j][j];
957 for (k = j+1; k < npbcdim; k++)
959 xp[i][j] += invbox[k][j]*xp[i][k];
962 else if (rc_scaling == erscCOM)
964 /* Subtract the center of mass */
972 if (rc_scaling == erscCOM)
974 /* Convert the COM from Cartesian to crystal coordinates */
975 for (j = 0; j < npbcdim; j++)
977 com[j] *= invbox[j][j];
978 for (k = j+1; k < npbcdim; k++)
980 com[j] += invbox[k][j]*com[k];
986 free_t_atoms(&dumat, TRUE);
992 static void gen_posres(gmx_mtop_t *mtop, t_molinfo *mi,
993 char *fnA, char *fnB,
994 int rc_scaling, int ePBC,
998 read_posres (mtop, mi, FALSE, fnA, rc_scaling, ePBC, com, wi);
999 /* It is safer to simply read the b-state posres rather than trying
1000 * to be smart and copy the positions.
1002 read_posres(mtop, mi, TRUE, fnB, rc_scaling, ePBC, comB, wi);
1005 static void set_wall_atomtype(gpp_atomtype_t at, t_gromppopts *opts,
1006 t_inputrec *ir, warninp_t wi)
1009 char warn_buf[STRLEN];
1013 fprintf(stderr, "Searching the wall atom type(s)\n");
1015 for (i = 0; i < ir->nwall; i++)
1017 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i], at);
1018 if (ir->wall_atomtype[i] == NOTSET)
1020 sprintf(warn_buf, "Specified wall atom type %s is not defined", opts->wall_atomtype[i]);
1021 warning_error(wi, warn_buf);
1026 static int nrdf_internal(t_atoms *atoms)
1031 for (i = 0; i < atoms->nr; i++)
1033 /* Vsite ptype might not be set here yet, so also check the mass */
1034 if ((atoms->atom[i].ptype == eptAtom ||
1035 atoms->atom[i].ptype == eptNucleus)
1036 && atoms->atom[i].m > 0)
1043 case 0: nrdf = 0; break;
1044 case 1: nrdf = 0; break;
1045 case 2: nrdf = 1; break;
1046 default: nrdf = nmass*3 - 6; break;
1053 spline1d( double dx,
1065 for (i = 1; i < n-1; i++)
1067 p = 0.5*y2[i-1]+2.0;
1069 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
1070 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
1075 for (i = n-2; i >= 0; i--)
1077 y2[i] = y2[i]*y2[i+1]+u[i];
1083 interpolate1d( double xmin,
1094 ix = static_cast<int>((x-xmin)/dx);
1096 a = (xmin+(ix+1)*dx-x)/dx;
1097 b = (x-xmin-ix*dx)/dx;
1099 *y = a*ya[ix]+b*ya[ix+1]+((a*a*a-a)*y2a[ix]+(b*b*b-b)*y2a[ix+1])*(dx*dx)/6.0;
1100 *y1 = (ya[ix+1]-ya[ix])/dx-(3.0*a*a-1.0)/6.0*dx*y2a[ix]+(3.0*b*b-1.0)/6.0*dx*y2a[ix+1];
1105 setup_cmap (int grid_spacing,
1108 gmx_cmap_t * cmap_grid)
1110 double *tmp_u, *tmp_u2, *tmp_yy, *tmp_y1, *tmp_t2, *tmp_grid;
1112 int i, j, k, ii, jj, kk, idx;
1114 double dx, xmin, v, v1, v2, v12;
1117 snew(tmp_u, 2*grid_spacing);
1118 snew(tmp_u2, 2*grid_spacing);
1119 snew(tmp_yy, 2*grid_spacing);
1120 snew(tmp_y1, 2*grid_spacing);
1121 snew(tmp_t2, 2*grid_spacing*2*grid_spacing);
1122 snew(tmp_grid, 2*grid_spacing*2*grid_spacing);
1124 dx = 360.0/grid_spacing;
1125 xmin = -180.0-dx*grid_spacing/2;
1127 for (kk = 0; kk < nc; kk++)
1129 /* Compute an offset depending on which cmap we are using
1130 * Offset will be the map number multiplied with the
1131 * grid_spacing * grid_spacing * 2
1133 offset = kk * grid_spacing * grid_spacing * 2;
1135 for (i = 0; i < 2*grid_spacing; i++)
1137 ii = (i+grid_spacing-grid_spacing/2)%grid_spacing;
1139 for (j = 0; j < 2*grid_spacing; j++)
1141 jj = (j+grid_spacing-grid_spacing/2)%grid_spacing;
1142 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
1146 for (i = 0; i < 2*grid_spacing; i++)
1148 spline1d(dx, &(tmp_grid[2*grid_spacing*i]), 2*grid_spacing, tmp_u, &(tmp_t2[2*grid_spacing*i]));
1151 for (i = grid_spacing/2; i < grid_spacing+grid_spacing/2; i++)
1153 ii = i-grid_spacing/2;
1156 for (j = grid_spacing/2; j < grid_spacing+grid_spacing/2; j++)
1158 jj = j-grid_spacing/2;
1161 for (k = 0; k < 2*grid_spacing; k++)
1163 interpolate1d(xmin, dx, &(tmp_grid[2*grid_spacing*k]),
1164 &(tmp_t2[2*grid_spacing*k]), psi, &tmp_yy[k], &tmp_y1[k]);
1167 spline1d(dx, tmp_yy, 2*grid_spacing, tmp_u, tmp_u2);
1168 interpolate1d(xmin, dx, tmp_yy, tmp_u2, phi, &v, &v1);
1169 spline1d(dx, tmp_y1, 2*grid_spacing, tmp_u, tmp_u2);
1170 interpolate1d(xmin, dx, tmp_y1, tmp_u2, phi, &v2, &v12);
1172 idx = ii*grid_spacing+jj;
1173 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1174 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1175 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1176 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1182 void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1186 cmap_grid->ngrid = ngrid;
1187 cmap_grid->grid_spacing = grid_spacing;
1188 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1190 snew(cmap_grid->cmapdata, ngrid);
1192 for (i = 0; i < cmap_grid->ngrid; i++)
1194 snew(cmap_grid->cmapdata[i].cmap, 4*nelem);
1199 static int count_constraints(gmx_mtop_t *mtop, t_molinfo *mi, warninp_t wi)
1201 int count, count_mol, i, mb;
1202 gmx_molblock_t *molb;
1207 for (mb = 0; mb < mtop->nmolblock; mb++)
1210 molb = &mtop->molblock[mb];
1211 plist = mi[molb->type].plist;
1213 for (i = 0; i < F_NRE; i++)
1217 count_mol += 3*plist[i].nr;
1219 else if (interaction_function[i].flags & IF_CONSTRAINT)
1221 count_mol += plist[i].nr;
1225 if (count_mol > nrdf_internal(&mi[molb->type].atoms))
1228 "Molecule type '%s' has %d constraints.\n"
1229 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1230 *mi[molb->type].name, count_mol,
1231 nrdf_internal(&mi[molb->type].atoms));
1234 count += molb->nmol*count_mol;
1240 static void check_gbsa_params_charged(gmx_mtop_t *sys, gpp_atomtype_t atype)
1242 int i, nmiss, natoms, mt;
1244 const t_atoms *atoms;
1247 for (mt = 0; mt < sys->nmoltype; mt++)
1249 atoms = &sys->moltype[mt].atoms;
1252 for (i = 0; i < natoms; i++)
1254 q = atoms->atom[i].q;
1255 if ((get_atomtype_radius(atoms->atom[i].type, atype) == 0 ||
1256 get_atomtype_vol(atoms->atom[i].type, atype) == 0 ||
1257 get_atomtype_surftens(atoms->atom[i].type, atype) == 0 ||
1258 get_atomtype_gb_radius(atoms->atom[i].type, atype) == 0 ||
1259 get_atomtype_S_hct(atoms->atom[i].type, atype) == 0) &&
1262 fprintf(stderr, "\nGB parameter(s) zero for atom type '%s' while charge is %g\n",
1263 get_atomtype_name(atoms->atom[i].type, atype), q);
1271 gmx_fatal(FARGS, "Can't do GB electrostatics; the implicit_genborn_params section of the forcefield has parameters with value zero for %d atomtypes that occur as charged atoms.", nmiss);
1276 static void check_gbsa_params(gpp_atomtype_t atype)
1280 /* If we are doing GBSA, check that we got the parameters we need
1281 * This checking is to see if there are GBSA paratmeters for all
1282 * atoms in the force field. To go around this for testing purposes
1283 * comment out the nerror++ counter temporarily
1286 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1288 if (get_atomtype_radius(i, atype) < 0 ||
1289 get_atomtype_vol(i, atype) < 0 ||
1290 get_atomtype_surftens(i, atype) < 0 ||
1291 get_atomtype_gb_radius(i, atype) < 0 ||
1292 get_atomtype_S_hct(i, atype) < 0)
1294 fprintf(stderr, "\nGB parameter(s) missing or negative for atom type '%s'\n",
1295 get_atomtype_name(i, atype));
1302 gmx_fatal(FARGS, "Can't do GB electrostatics; the implicit_genborn_params section of the forcefield is missing parameters for %d atomtypes or they might be negative.", nmiss);
1307 static real calc_temp(const gmx_mtop_t *mtop,
1308 const t_inputrec *ir,
1311 gmx_mtop_atomloop_all_t aloop;
1316 aloop = gmx_mtop_atomloop_all_init(mtop);
1317 while (gmx_mtop_atomloop_all_next(aloop, &a, &atom))
1319 sum_mv2 += atom->m*norm2(v[a]);
1323 for (int g = 0; g < ir->opts.ngtc; g++)
1325 nrdf += ir->opts.nrdf[g];
1328 return sum_mv2/(nrdf*BOLTZ);
1331 static real get_max_reference_temp(const t_inputrec *ir,
1340 for (i = 0; i < ir->opts.ngtc; i++)
1342 if (ir->opts.tau_t[i] < 0)
1348 ref_t = std::max(ref_t, ir->opts.ref_t[i]);
1356 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.",
1364 static void set_verlet_buffer(const gmx_mtop_t *mtop,
1370 verletbuf_list_setup_t ls;
1373 char warn_buf[STRLEN];
1375 printf("Determining Verlet buffer for a tolerance of %g kJ/mol/ps at %g K\n", ir->verletbuf_tol, buffer_temp);
1377 /* Calculate the buffer size for simple atom vs atoms list */
1378 ls.cluster_size_i = 1;
1379 ls.cluster_size_j = 1;
1380 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1381 &ls, &n_nonlin_vsite, &rlist_1x1);
1383 /* Set the pair-list buffer size in ir */
1384 verletbuf_get_list_setup(FALSE, FALSE, &ls);
1385 calc_verlet_buffer_size(mtop, det(box), ir, buffer_temp,
1386 &ls, &n_nonlin_vsite, &ir->rlist);
1388 if (n_nonlin_vsite > 0)
1390 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);
1391 warning_note(wi, warn_buf);
1394 printf("Calculated rlist for %dx%d atom pair-list as %.3f nm, buffer size %.3f nm\n",
1395 1, 1, rlist_1x1, rlist_1x1-std::max(ir->rvdw, ir->rcoulomb));
1397 ir->rlistlong = ir->rlist;
1398 printf("Set rlist, assuming %dx%d atom pair-list, to %.3f nm, buffer size %.3f nm\n",
1399 ls.cluster_size_i, ls.cluster_size_j,
1400 ir->rlist, ir->rlist-std::max(ir->rvdw, ir->rcoulomb));
1402 printf("Note that mdrun will redetermine rlist based on the actual pair-list setup\n");
1404 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
1406 gmx_fatal(FARGS, "The pair-list cut-off (%g nm) is longer than half the shortest box vector or longer than the smallest box diagonal element (%g nm). Increase the box size or decrease nstlist or increase verlet-buffer-tolerance.", ir->rlistlong, std::sqrt(max_cutoff2(ir->ePBC, box)));
1410 int gmx_grompp(int argc, char *argv[])
1412 static const char *desc[] = {
1413 "[THISMODULE] (the gromacs preprocessor)",
1414 "reads a molecular topology file, checks the validity of the",
1415 "file, expands the topology from a molecular description to an atomic",
1416 "description. The topology file contains information about",
1417 "molecule types and the number of molecules, the preprocessor",
1418 "copies each molecule as needed. ",
1419 "There is no limitation on the number of molecule types. ",
1420 "Bonds and bond-angles can be converted into constraints, separately",
1421 "for hydrogens and heavy atoms.",
1422 "Then a coordinate file is read and velocities can be generated",
1423 "from a Maxwellian distribution if requested.",
1424 "[THISMODULE] also reads parameters for [gmx-mdrun] ",
1425 "(eg. number of MD steps, time step, cut-off), and others such as",
1426 "NEMD parameters, which are corrected so that the net acceleration",
1428 "Eventually a binary file is produced that can serve as the sole input",
1429 "file for the MD program.[PAR]",
1431 "[THISMODULE] uses the atom names from the topology file. The atom names",
1432 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1433 "warnings when they do not match the atom names in the topology.",
1434 "Note that the atom names are irrelevant for the simulation as",
1435 "only the atom types are used for generating interaction parameters.[PAR]",
1437 "[THISMODULE] uses a built-in preprocessor to resolve includes, macros, ",
1438 "etc. The preprocessor supports the following keywords::",
1441 " #ifndef VARIABLE",
1444 " #define VARIABLE",
1446 " #include \"filename\"",
1447 " #include <filename>",
1449 "The functioning of these statements in your topology may be modulated by",
1450 "using the following two flags in your [REF].mdp[ref] file::",
1452 " define = -DVARIABLE1 -DVARIABLE2",
1453 " include = -I/home/john/doe",
1455 "For further information a C-programming textbook may help you out.",
1456 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1457 "topology file written out so that you can verify its contents.[PAR]",
1459 "When using position restraints a file with restraint coordinates",
1460 "can be supplied with [TT]-r[tt], otherwise restraining will be done",
1461 "with respect to the conformation from the [TT]-c[tt] option.",
1462 "For free energy calculation the the coordinates for the B topology",
1463 "can be supplied with [TT]-rb[tt], otherwise they will be equal to",
1464 "those of the A topology.[PAR]",
1466 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1467 "The last frame with coordinates and velocities will be read,",
1468 "unless the [TT]-time[tt] option is used. Only if this information",
1469 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1470 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1471 "in your [REF].mdp[ref] file. An energy file can be supplied with",
1472 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1475 "[THISMODULE] can be used to restart simulations (preserving",
1476 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1477 "However, for simply changing the number of run steps to extend",
1478 "a run, using [gmx-convert-tpr] is more convenient than [THISMODULE].",
1479 "You then supply the old checkpoint file directly to [gmx-mdrun]",
1480 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1481 "like output frequency, then supplying the checkpoint file to",
1482 "[THISMODULE] with [TT]-t[tt] along with a new [REF].mdp[ref] file",
1483 "with [TT]-f[tt] is the recommended procedure. Actually preserving",
1484 "the ensemble (if possible) still requires passing the checkpoint",
1485 "file to [gmx-mdrun] [TT]-cpi[tt].[PAR]",
1487 "By default, all bonded interactions which have constant energy due to",
1488 "virtual site constructions will be removed. If this constant energy is",
1489 "not zero, this will result in a shift in the total energy. All bonded",
1490 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1491 "all constraints for distances which will be constant anyway because",
1492 "of virtual site constructions will be removed. If any constraints remain",
1493 "which involve virtual sites, a fatal error will result.[PAR]"
1495 "To verify your run input file, please take note of all warnings",
1496 "on the screen, and correct where necessary. Do also look at the contents",
1497 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1498 "the input that [THISMODULE] has read. If in doubt, you can start [THISMODULE]",
1499 "with the [TT]-debug[tt] option which will give you more information",
1500 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1501 "can see the contents of the run input file with the [gmx-dump]",
1502 "program. [gmx-check] can be used to compare the contents of two",
1503 "run input files.[PAR]"
1505 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1506 "by [THISMODULE] that otherwise halt output. In some cases, warnings are",
1507 "harmless, but usually they are not. The user is advised to carefully",
1508 "interpret the output messages before attempting to bypass them with",
1514 t_molinfo *mi, *intermolecular_interactions;
1515 gpp_atomtype_t atype;
1517 int nvsite, comb, mt;
1523 char fn[STRLEN], fnB[STRLEN];
1524 const char *mdparin;
1526 gmx_bool bNeedVel, bGenVel;
1527 gmx_bool have_atomnumber;
1529 gmx_bool bVerbose = FALSE;
1531 char warn_buf[STRLEN];
1534 { efMDP, NULL, NULL, ffREAD },
1535 { efMDP, "-po", "mdout", ffWRITE },
1536 { efSTX, "-c", NULL, ffREAD },
1537 { efSTX, "-r", NULL, ffOPTRD },
1538 { efSTX, "-rb", NULL, ffOPTRD },
1539 { efNDX, NULL, NULL, ffOPTRD },
1540 { efTOP, NULL, NULL, ffREAD },
1541 { efTOP, "-pp", "processed", ffOPTWR },
1542 { efTPR, "-o", NULL, ffWRITE },
1543 { efTRN, "-t", NULL, ffOPTRD },
1544 { efEDR, "-e", NULL, ffOPTRD },
1545 /* This group is needed by the VMD viewer as the start configuration for IMD sessions: */
1546 { efGRO, "-imd", "imdgroup", ffOPTWR },
1547 { efTRN, "-ref", "rotref", ffOPTRW }
1549 #define NFILE asize(fnm)
1551 /* Command line options */
1552 static gmx_bool bRenum = TRUE;
1553 static gmx_bool bRmVSBds = TRUE, bZero = FALSE;
1554 static int i, maxwarn = 0;
1555 static real fr_time = -1;
1557 { "-v", FALSE, etBOOL, {&bVerbose},
1558 "Be loud and noisy" },
1559 { "-time", FALSE, etREAL, {&fr_time},
1560 "Take frame at or first after this time." },
1561 { "-rmvsbds", FALSE, etBOOL, {&bRmVSBds},
1562 "Remove constant bonded interactions with virtual sites" },
1563 { "-maxwarn", FALSE, etINT, {&maxwarn},
1564 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1565 { "-zero", FALSE, etBOOL, {&bZero},
1566 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1567 { "-renum", FALSE, etBOOL, {&bRenum},
1568 "Renumber atomtypes and minimize number of atomtypes" }
1571 /* Initiate some variables */
1576 /* Parse the command line */
1577 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
1578 asize(desc), desc, 0, NULL, &oenv))
1583 wi = init_warning(TRUE, maxwarn);
1585 /* PARAMETER file processing */
1586 mdparin = opt2fn("-f", NFILE, fnm);
1587 set_warning_line(wi, mdparin, -1);
1588 get_ir(mdparin, opt2fn("-po", NFILE, fnm), ir, opts, wi);
1592 fprintf(stderr, "checking input for internal consistency...\n");
1594 check_ir(mdparin, ir, opts, wi);
1596 if (ir->ld_seed == -1)
1598 ir->ld_seed = (gmx_int64_t)gmx_rng_make_seed();
1599 fprintf(stderr, "Setting the LD random seed to %" GMX_PRId64 "\n", ir->ld_seed);
1602 if (ir->expandedvals->lmc_seed == -1)
1604 ir->expandedvals->lmc_seed = (int)gmx_rng_make_seed();
1605 fprintf(stderr, "Setting the lambda MC random seed to %d\n", ir->expandedvals->lmc_seed);
1608 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1609 bGenVel = (bNeedVel && opts->bGenVel);
1610 if (bGenVel && ir->bContinuation)
1613 "Generating velocities is inconsistent with attempting "
1614 "to continue a previous run. Choose only one of "
1615 "gen-vel = yes and continuation = yes.");
1616 warning_error(wi, warn_buf);
1622 atype = init_atomtype();
1625 pr_symtab(debug, 0, "Just opened", &sys->symtab);
1628 strcpy(fn, ftp2fn(efTOP, NFILE, fnm));
1629 if (!gmx_fexist(fn))
1631 gmx_fatal(FARGS, "%s does not exist", fn);
1634 new_status(fn, opt2fn_null("-pp", NFILE, fnm), opt2fn("-c", NFILE, fnm),
1635 opts, ir, bZero, bGenVel, bVerbose, state,
1636 atype, sys, &nmi, &mi, &intermolecular_interactions,
1637 plist, &comb, &reppow, &fudgeQQ,
1643 pr_symtab(debug, 0, "After new_status", &sys->symtab);
1647 /* set parameters for virtual site construction (not for vsiten) */
1648 for (mt = 0; mt < sys->nmoltype; mt++)
1651 set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
1653 /* now throw away all obsolete bonds, angles and dihedrals: */
1654 /* note: constraints are ALWAYS removed */
1657 for (mt = 0; mt < sys->nmoltype; mt++)
1659 clean_vsite_bondeds(mi[mt].plist, sys->moltype[mt].atoms.nr, bRmVSBds);
1663 if (nvsite && ir->eI == eiNM)
1665 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");
1668 if (ir->cutoff_scheme == ecutsVERLET)
1670 fprintf(stderr, "Removing all charge groups because cutoff-scheme=%s\n",
1671 ecutscheme_names[ir->cutoff_scheme]);
1673 /* Remove all charge groups */
1674 gmx_mtop_remove_chargegroups(sys);
1677 if (count_constraints(sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
1679 if (ir->eI == eiCG || ir->eI == eiLBFGS)
1681 sprintf(warn_buf, "Can not do %s with %s, use %s",
1682 EI(ir->eI), econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1683 warning_error(wi, warn_buf);
1685 if (ir->bPeriodicMols)
1687 sprintf(warn_buf, "Can not do periodic molecules with %s, use %s",
1688 econstr_names[econtSHAKE], econstr_names[econtLINCS]);
1689 warning_error(wi, warn_buf);
1693 if (EI_SD (ir->eI) && ir->etc != etcNO)
1695 warning_note(wi, "Temperature coupling is ignored with SD integrators.");
1698 /* If we are doing QM/MM, check that we got the atom numbers */
1699 have_atomnumber = TRUE;
1700 for (i = 0; i < get_atomtype_ntypes(atype); i++)
1702 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i, atype) >= 0);
1704 if (!have_atomnumber && ir->bQMMM)
1708 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1709 "field you are using does not contain atom numbers fields. This is an\n"
1710 "optional field (introduced in GROMACS 3.3) for general runs, but mandatory\n"
1711 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1712 "an integer just before the mass column in ffXXXnb.itp.\n"
1713 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1718 if ((ir->adress->const_wf > 1) || (ir->adress->const_wf < 0))
1720 warning_error(wi, "AdResS contant weighting function should be between 0 and 1\n\n");
1722 /** TODO check size of ex+hy width against box size */
1725 /* Check for errors in the input now, since they might cause problems
1726 * during processing further down.
1728 check_warning_error(wi, FARGS);
1730 if (opt2bSet("-r", NFILE, fnm))
1732 sprintf(fn, "%s", opt2fn("-r", NFILE, fnm));
1736 sprintf(fn, "%s", opt2fn("-c", NFILE, fnm));
1738 if (opt2bSet("-rb", NFILE, fnm))
1740 sprintf(fnB, "%s", opt2fn("-rb", NFILE, fnm));
1747 if (nint_ftype(sys, mi, F_POSRES) > 0 || nint_ftype(sys, mi, F_FBPOSRES) > 0)
1751 fprintf(stderr, "Reading position restraint coords from %s", fn);
1752 if (strcmp(fn, fnB) == 0)
1754 fprintf(stderr, "\n");
1758 fprintf(stderr, " and %s\n", fnB);
1761 gen_posres(sys, mi, fn, fnB,
1762 ir->refcoord_scaling, ir->ePBC,
1763 ir->posres_com, ir->posres_comB,
1767 /* If we are using CMAP, setup the pre-interpolation grid */
1768 if (plist[F_CMAP].ncmap > 0)
1770 init_cmap_grid(&sys->ffparams.cmap_grid, plist[F_CMAP].nc, plist[F_CMAP].grid_spacing);
1771 setup_cmap(plist[F_CMAP].grid_spacing, plist[F_CMAP].nc, plist[F_CMAP].cmap, &sys->ffparams.cmap_grid);
1774 set_wall_atomtype(atype, opts, ir, wi);
1777 renum_atype(plist, sys, ir->wall_atomtype, atype, bVerbose);
1778 get_atomtype_ntypes(atype);
1781 if (ir->implicit_solvent != eisNO)
1783 /* Now we have renumbered the atom types, we can check the GBSA params */
1784 check_gbsa_params(atype);
1786 /* Check that all atoms that have charge and/or LJ-parameters also have
1787 * sensible GB-parameters
1789 check_gbsa_params_charged(sys, atype);
1792 /* PELA: Copy the atomtype data to the topology atomtype list */
1793 copy_atomtype_atomtypes(atype, &(sys->atomtypes));
1797 pr_symtab(debug, 0, "After renum_atype", &sys->symtab);
1802 fprintf(stderr, "converting bonded parameters...\n");
1805 ntype = get_atomtype_ntypes(atype);
1806 convert_params(ntype, plist, mi, intermolecular_interactions,
1807 comb, reppow, fudgeQQ, sys);
1811 pr_symtab(debug, 0, "After convert_params", &sys->symtab);
1814 /* set ptype to VSite for virtual sites */
1815 for (mt = 0; mt < sys->nmoltype; mt++)
1817 set_vsites_ptype(FALSE, &sys->moltype[mt]);
1821 pr_symtab(debug, 0, "After virtual sites", &sys->symtab);
1823 /* Check velocity for virtual sites and shells */
1826 check_vel(sys, state->v);
1829 /* check for shells and inpurecs */
1830 check_shells_inputrec(sys, ir, wi);
1835 for (i = 0; i < sys->nmoltype; i++)
1837 check_cg_sizes(ftp2fn(efTOP, NFILE, fnm), &sys->moltype[i].cgs, wi);
1840 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
1842 check_bonds_timestep(sys, ir->delta_t, wi);
1845 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
1847 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.");
1850 check_warning_error(wi, FARGS);
1854 fprintf(stderr, "initialising group options...\n");
1856 do_index(mdparin, ftp2fn_null(efNDX, NFILE, fnm),
1860 if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0 &&
1863 if (EI_DYNAMICS(ir->eI) && inputrec2nboundeddim(ir) == 3)
1867 if (EI_MD(ir->eI) && ir->etc == etcNO)
1871 buffer_temp = opts->tempi;
1875 buffer_temp = calc_temp(sys, ir, state->v);
1877 if (buffer_temp > 0)
1879 sprintf(warn_buf, "NVE simulation: will use the initial temperature of %.3f K for determining the Verlet buffer size", buffer_temp);
1880 warning_note(wi, warn_buf);
1884 sprintf(warn_buf, "NVE simulation with an initial temperature of zero: will use a Verlet buffer of %d%%. Check your energy drift!",
1885 (int)(verlet_buffer_ratio_NVE_T0*100 + 0.5));
1886 warning_note(wi, warn_buf);
1891 buffer_temp = get_max_reference_temp(ir, wi);
1894 if (EI_MD(ir->eI) && ir->etc == etcNO && buffer_temp == 0)
1896 /* NVE with initial T=0: we add a fixed ratio to rlist.
1897 * Since we don't actually use verletbuf_tol, we set it to -1
1898 * so it can't be misused later.
1900 ir->rlist *= 1.0 + verlet_buffer_ratio_NVE_T0;
1901 ir->verletbuf_tol = -1;
1905 /* We warn for NVE simulations with >1(.1)% drift tolerance */
1906 const real drift_tol = 0.01;
1909 /* We use 2 DOF per atom = 2kT pot+kin energy, to be on
1910 * the safe side with constraints (without constraints: 3 DOF).
1912 ener_runtime = 2*BOLTZ*buffer_temp/(ir->nsteps*ir->delta_t);
1914 if (EI_MD(ir->eI) && ir->etc == etcNO && ir->nstlist > 1 &&
1916 ir->verletbuf_tol > 1.1*drift_tol*ener_runtime)
1918 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.",
1919 ir->verletbuf_tol, ir->nsteps*ir->delta_t,
1920 (int)(ir->verletbuf_tol/ener_runtime*100 + 0.5),
1921 (int)(100*drift_tol + 0.5),
1922 drift_tol*ener_runtime);
1923 warning_note(wi, warn_buf);
1926 set_verlet_buffer(sys, ir, buffer_temp, state->box, wi);
1931 /* Init the temperature coupling state */
1932 init_gtc_state(state, ir->opts.ngtc, 0, ir->opts.nhchainlength); /* need to add nnhpres here? */
1936 fprintf(stderr, "Checking consistency between energy and charge groups...\n");
1938 check_eg_vs_cg(sys);
1942 pr_symtab(debug, 0, "After index", &sys->symtab);
1945 triple_check(mdparin, ir, sys, wi);
1946 close_symtab(&sys->symtab);
1949 pr_symtab(debug, 0, "After close", &sys->symtab);
1952 /* make exclusions between QM atoms */
1955 if (ir->QMMMscheme == eQMMMschemenormal && ir->ns_type == ensSIMPLE)
1957 gmx_fatal(FARGS, "electrostatic embedding only works with grid neighboursearching, use ns-type=grid instead\n");
1961 generate_qmexcl(sys, ir, wi);
1965 if (ftp2bSet(efTRN, NFILE, fnm))
1969 fprintf(stderr, "getting data from old trajectory ...\n");
1971 cont_status(ftp2fn(efTRN, NFILE, fnm), ftp2fn_null(efEDR, NFILE, fnm),
1972 bNeedVel, bGenVel, fr_time, ir, state, sys, oenv);
1975 if (ir->ePBC == epbcXY && ir->nwall != 2)
1977 clear_rvec(state->box[ZZ]);
1980 if (ir->cutoff_scheme != ecutsVERLET && ir->rlist > 0)
1982 set_warning_line(wi, mdparin, -1);
1983 check_chargegroup_radii(sys, ir, state->x, wi);
1986 if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1988 /* Calculate the optimal grid dimensions */
1989 copy_mat(state->box, box);
1990 if (ir->ePBC == epbcXY && ir->nwall == 2)
1992 svmul(ir->wall_ewald_zfac, box[ZZ], box[ZZ]);
1994 if (ir->nkx > 0 && ir->nky > 0 && ir->nkz > 0)
1996 /* Mark fourier_spacing as not used */
1997 ir->fourier_spacing = 0;
1999 else if (ir->nkx != 0 && ir->nky != 0 && ir->nkz != 0)
2001 set_warning_line(wi, mdparin, -1);
2002 warning_error(wi, "Some of the Fourier grid sizes are set, but all of them need to be set.");
2004 calc_grid(stdout, box, ir->fourier_spacing,
2005 &(ir->nkx), &(ir->nky), &(ir->nkz));
2008 /* MRS: eventually figure out better logic for initializing the fep
2009 values that makes declaring the lambda and declaring the state not
2010 potentially conflict if not handled correctly. */
2011 if (ir->efep != efepNO)
2013 state->fep_state = ir->fepvals->init_fep_state;
2014 for (i = 0; i < efptNR; i++)
2016 /* init_lambda trumps state definitions*/
2017 if (ir->fepvals->init_lambda >= 0)
2019 state->lambda[i] = ir->fepvals->init_lambda;
2023 if (ir->fepvals->all_lambda[i] == NULL)
2025 gmx_fatal(FARGS, "Values of lambda not set for a free energy calculation!");
2029 state->lambda[i] = ir->fepvals->all_lambda[i][state->fep_state];
2037 set_pull_init(ir, sys, state->x, state->box, state->lambda[efptMASS], oenv);
2042 set_reference_positions(ir->rot, state->x, state->box,
2043 opt2fn("-ref", NFILE, fnm), opt2bSet("-ref", NFILE, fnm),
2047 /* reset_multinr(sys); */
2049 if (EEL_PME(ir->coulombtype))
2051 float ratio = pme_load_estimate(sys, ir, state->box);
2052 fprintf(stderr, "Estimate for the relative computational load of the PME mesh part: %.2f\n", ratio);
2053 /* With free energy we might need to do PME both for the A and B state
2054 * charges. This will double the cost, but the optimal performance will
2055 * then probably be at a slightly larger cut-off and grid spacing.
2057 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
2058 (ir->efep != efepNO && ratio > 2.0/3.0))
2061 "The optimal PME mesh load for parallel simulations is below 0.5\n"
2062 "and for highly parallel simulations between 0.25 and 0.33,\n"
2063 "for higher performance, increase the cut-off and the PME grid spacing.\n");
2064 if (ir->efep != efepNO)
2067 "For free energy simulations, the optimal load limit increases from 0.5 to 0.667\n");
2073 char warn_buf[STRLEN];
2074 double cio = compute_io(ir, sys->natoms, &sys->groups, F_NRE, 1);
2075 sprintf(warn_buf, "This run will generate roughly %.0f Mb of data", cio);
2078 set_warning_line(wi, mdparin, -1);
2079 warning_note(wi, warn_buf);
2083 printf("%s\n", warn_buf);
2089 fprintf(stderr, "writing run input file...\n");
2092 done_warning(wi, FARGS);
2093 write_tpx_state(ftp2fn(efTPR, NFILE, fnm), ir, state, sys);
2095 /* Output IMD group, if bIMD is TRUE */
2096 write_IMDgroup_to_file(ir->bIMD, ir, state, sys, NFILE, fnm);
2100 done_atomtype(atype);
2101 done_mtop(sys, TRUE);
2102 done_inputrec_strings();