1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
11 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
12 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
13 * Copyright (c) 2001-2004, The GROMACS development team,
14 * check out http://www.gromacs.org for more information.
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
23 * bugs must be traceable. We will be happy to consider code for
24 * inclusion in the official distribution, but derived work must not
25 * be called official GROMACS. Details are found in the README & COPYING
26 * files - if they are missing, get the official version at www.gromacs.org.
28 * To help us fund GROMACS development, we humbly ask that you cite
29 * the papers on the package - you can find them in the top README file.
31 * For more info, check our website at http://www.gromacs.org
34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
40 #include <sys/types.h>
64 #include "sortwater.h"
66 #include "gmx_fatal.h"
72 #include "vsite_parm.h"
78 #include "compute_io.h"
79 #include "gpp_atomtype.h"
80 #include "gpp_tomorse.h"
81 #include "mtop_util.h"
84 static int rm_interactions(int ifunc,int nrmols,t_molinfo mols[])
89 /* For all the molecule types */
90 for(i=0; i<nrmols; i++) {
91 n += mols[i].plist[ifunc].nr;
92 mols[i].plist[ifunc].nr=0;
97 static int check_atom_names(const char *fn1, const char *fn2,
98 gmx_mtop_t *mtop, t_atoms *at)
100 int mb,m,i,j,nmismatch;
102 #define MAXMISMATCH 20
104 if (mtop->natoms != at->nr)
105 gmx_incons("comparing atom names");
109 for(mb=0; mb<mtop->nmolblock; mb++) {
110 tat = &mtop->moltype[mtop->molblock[mb].type].atoms;
111 for(m=0; m<mtop->molblock[mb].nmol; m++) {
112 for(j=0; j < tat->nr; j++) {
113 if (strcmp( *(tat->atomname[j]) , *(at->atomname[i]) ) != 0) {
114 if (nmismatch < MAXMISMATCH) {
116 "Warning: atom name %d in %s and %s does not match (%s - %s)\n",
117 i+1, fn1, fn2, *(tat->atomname[j]), *(at->atomname[i]));
118 } else if (nmismatch == MAXMISMATCH) {
119 fprintf(stderr,"(more than %d non-matching atom names)\n",MAXMISMATCH);
131 static void check_eg_vs_cg(gmx_mtop_t *mtop)
133 int astart,mb,m,cg,j,firstj;
134 unsigned char firsteg,eg;
137 /* Go through all the charge groups and make sure all their
138 * atoms are in the same energy group.
142 for(mb=0; mb<mtop->nmolblock; mb++) {
143 molt = &mtop->moltype[mtop->molblock[mb].type];
144 for(m=0; m<mtop->molblock[mb].nmol; m++) {
145 for(cg=0; cg<molt->cgs.nr;cg++) {
146 /* Get the energy group of the first atom in this charge group */
147 firstj = astart + molt->cgs.index[cg];
148 firsteg = ggrpnr(&mtop->groups,egcENER,firstj);
149 for(j=molt->cgs.index[cg]+1;j<molt->cgs.index[cg+1];j++) {
150 eg = ggrpnr(&mtop->groups,egcENER,astart+j);
152 gmx_fatal(FARGS,"atoms %d and %d in charge group %d of molecule type '%s' are in different energy groups",
153 firstj+1,astart+j+1,cg+1,*molt->name);
157 astart += molt->atoms.nr;
162 static void check_cg_sizes(const char *topfn,t_block *cgs,warninp_t wi)
165 char warn_buf[STRLEN];
168 for(cg=0; cg<cgs->nr; cg++)
170 maxsize = max(maxsize,cgs->index[cg+1]-cgs->index[cg]);
173 if (maxsize > MAX_CHARGEGROUP_SIZE)
175 gmx_fatal(FARGS,"The largest charge group contains %d atoms. The maximum is %d.",maxsize,MAX_CHARGEGROUP_SIZE);
177 else if (maxsize > 10)
179 set_warning_line(wi,topfn,-1);
181 "The largest charge group contains %d atoms.\n"
182 "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"
183 "For efficiency and accuracy, charge group should consist of a few atoms.\n"
184 "For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO, etc.",
186 warning_note(wi,warn_buf);
190 static void check_bonds_timestep(gmx_mtop_t *mtop,double dt,warninp_t wi)
192 /* This check is not intended to ensure accurate integration,
193 * rather it is to signal mistakes in the mdp settings.
194 * A common mistake is to forget to turn on constraints
195 * for MD after energy minimization with flexible bonds.
196 * This check can also detect too large time steps for flexible water
197 * models, but such errors will often be masked by the constraints
198 * mdp options, which turns flexible water into water with bond constraints,
199 * but without an angle constraint. Unfortunately such incorrect use
200 * of water models can not easily be detected without checking
201 * for specific model names.
203 * The stability limit of leap-frog or velocity verlet is 4.44 steps
204 * per oscillational period.
205 * But accurate bonds distributions are lost far before that limit.
206 * To allow relatively common schemes (although not common with Gromacs)
207 * of dt=1 fs without constraints and dt=2 fs with only H-bond constraints
208 * we set the note limit to 10.
210 int min_steps_warn=5;
211 int min_steps_note=10;
214 gmx_moltype_t *moltype,*w_moltype;
216 t_ilist *ilist,*ilb,*ilc,*ils;
218 int i,a1,a2,w_a1,w_a2,j;
219 real twopi2,limit2,fc,re,m1,m2,period2,w_period2;
220 gmx_bool bFound,bWater,bWarn;
221 char warn_buf[STRLEN];
223 ip = mtop->ffparams.iparams;
225 twopi2 = sqr(2*M_PI);
227 limit2 = sqr(min_steps_note*dt);
233 for(molt=0; molt<mtop->nmoltype; molt++)
235 moltype = &mtop->moltype[molt];
236 atom = moltype->atoms.atom;
237 ilist = moltype->ilist;
238 ilc = &ilist[F_CONSTR];
239 ils = &ilist[F_SETTLE];
240 for(ftype=0; ftype<F_NRE; ftype++)
242 if (!(ftype == F_BONDS || ftype == F_G96BONDS || ftype == F_HARMONIC))
248 for(i=0; i<ilb->nr; i+=3)
250 fc = ip[ilb->iatoms[i]].harmonic.krA;
251 re = ip[ilb->iatoms[i]].harmonic.rA;
252 if (ftype == F_G96BONDS)
254 /* Convert squared sqaure fc to harmonic fc */
257 a1 = ilb->iatoms[i+1];
258 a2 = ilb->iatoms[i+2];
261 if (fc > 0 && m1 > 0 && m2 > 0)
263 period2 = twopi2*m1*m2/((m1 + m2)*fc);
267 period2 = GMX_FLOAT_MAX;
271 fprintf(debug,"fc %g m1 %g m2 %g period %g\n",
272 fc,m1,m2,sqrt(period2));
274 if (period2 < limit2)
277 for(j=0; j<ilc->nr; j+=3)
279 if ((ilc->iatoms[j+1] == a1 && ilc->iatoms[j+2] == a2) ||
280 (ilc->iatoms[j+1] == a2 && ilc->iatoms[j+2] == a1))
285 for(j=0; j<ils->nr; j+=2)
287 if ((a1 >= ils->iatoms[j+1] && a1 < ils->iatoms[j+1]+3) &&
288 (a2 >= ils->iatoms[j+1] && a2 < ils->iatoms[j+1]+3))
294 (w_moltype == NULL || period2 < w_period2))
306 if (w_moltype != NULL)
308 bWarn = (w_period2 < sqr(min_steps_warn*dt));
309 /* A check that would recognize most water models */
310 bWater = ((*w_moltype->atoms.atomname[0])[0] == 'O' &&
311 w_moltype->atoms.nr <= 5);
312 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"
315 w_a1+1,*w_moltype->atoms.atomname[w_a1],
316 w_a2+1,*w_moltype->atoms.atomname[w_a2],
317 sqrt(w_period2),bWarn ? min_steps_warn : min_steps_note,dt,
319 "Maybe you asked for fexible water." :
320 "Maybe you forgot to change the constraints mdp option.");
323 warning(wi,warn_buf);
327 warning_note(wi,warn_buf);
332 static void check_vel(gmx_mtop_t *mtop,rvec v[])
334 gmx_mtop_atomloop_all_t aloop;
338 aloop = gmx_mtop_atomloop_all_init(mtop);
339 while (gmx_mtop_atomloop_all_next(aloop,&a,&atom)) {
340 if (atom->ptype == eptShell ||
341 atom->ptype == eptBond ||
342 atom->ptype == eptVSite) {
348 static gmx_bool nint_ftype(gmx_mtop_t *mtop,t_molinfo *mi,int ftype)
353 for(mb=0; mb<mtop->nmolblock; mb++) {
354 nint += mtop->molblock[mb].nmol*mi[mtop->molblock[mb].type].plist[ftype].nr;
360 /* This routine reorders the molecule type array
361 * in the order of use in the molblocks,
362 * unused molecule types are deleted.
364 static void renumber_moltypes(gmx_mtop_t *sys,
365 int *nmolinfo,t_molinfo **molinfo)
371 snew(order,*nmolinfo);
373 for(mb=0; mb<sys->nmolblock; mb++) {
374 for(i=0; i<norder; i++) {
375 if (order[i] == sys->molblock[mb].type) {
380 /* This type did not occur yet, add it */
381 order[norder] = sys->molblock[mb].type;
382 /* Renumber the moltype in the topology */
385 sys->molblock[mb].type = i;
388 /* We still need to reorder the molinfo structs */
390 for(mi=0; mi<*nmolinfo; mi++) {
391 for(i=0; i<norder; i++) {
392 if (order[i] == mi) {
397 done_mi(&(*molinfo)[mi]);
399 minew[i] = (*molinfo)[mi];
408 static void molinfo2mtop(int nmi,t_molinfo *mi,gmx_mtop_t *mtop)
413 mtop->nmoltype = nmi;
414 snew(mtop->moltype,nmi);
415 for(m=0; m<nmi; m++) {
416 molt = &mtop->moltype[m];
417 molt->name = mi[m].name;
418 molt->atoms = mi[m].atoms;
419 /* ilists are copied later */
420 molt->cgs = mi[m].cgs;
421 molt->excls = mi[m].excls;
426 new_status(const char *topfile,const char *topppfile,const char *confin,
427 t_gromppopts *opts,t_inputrec *ir,gmx_bool bZero,
428 gmx_bool bGenVel,gmx_bool bVerbose,t_state *state,
429 gpp_atomtype_t atype,gmx_mtop_t *sys,
430 int *nmi,t_molinfo **mi,t_params plist[],
431 int *comb,double *reppow,real *fudgeQQ,
435 t_molinfo *molinfo=NULL;
437 gmx_molblock_t *molblock,*molbs;
439 int mb,i,nrmols,nmismatch;
442 char warn_buf[STRLEN];
446 /* Set gmx_boolean for GB */
447 if(ir->implicit_solvent)
450 /* TOPOLOGY processing */
451 sys->name = do_top(bVerbose,topfile,topppfile,opts,bZero,&(sys->symtab),
452 plist,comb,reppow,fudgeQQ,
453 atype,&nrmols,&molinfo,ir,
454 &nmolblock,&molblock,bGB,
458 snew(sys->molblock,nmolblock);
461 for(mb=0; mb<nmolblock; mb++) {
462 if (sys->nmolblock > 0 &&
463 molblock[mb].type == sys->molblock[sys->nmolblock-1].type) {
464 /* Merge consecutive blocks with the same molecule type */
465 sys->molblock[sys->nmolblock-1].nmol += molblock[mb].nmol;
466 sys->natoms += molblock[mb].nmol*sys->molblock[sys->nmolblock-1].natoms_mol;
467 } else if (molblock[mb].nmol > 0) {
468 /* Add a new molblock to the topology */
469 molbs = &sys->molblock[sys->nmolblock];
470 *molbs = molblock[mb];
471 molbs->natoms_mol = molinfo[molbs->type].atoms.nr;
472 molbs->nposres_xA = 0;
473 molbs->nposres_xB = 0;
474 sys->natoms += molbs->nmol*molbs->natoms_mol;
478 if (sys->nmolblock == 0) {
479 gmx_fatal(FARGS,"No molecules were defined in the system");
482 renumber_moltypes(sys,&nrmols,&molinfo);
485 convert_harmonics(nrmols,molinfo,atype);
487 if (ir->eDisre == edrNone) {
488 i = rm_interactions(F_DISRES,nrmols,molinfo);
490 set_warning_line(wi,"unknown",-1);
491 sprintf(warn_buf,"disre = no, removed %d distance restraints",i);
492 warning_note(wi,warn_buf);
495 if (opts->bOrire == FALSE) {
496 i = rm_interactions(F_ORIRES,nrmols,molinfo);
498 set_warning_line(wi,"unknown",-1);
499 sprintf(warn_buf,"orire = no, removed %d orientation restraints",i);
500 warning_note(wi,warn_buf);
503 if (opts->bDihre == FALSE) {
504 i = rm_interactions(F_DIHRES,nrmols,molinfo);
506 set_warning_line(wi,"unknown",-1);
507 sprintf(warn_buf,"dihre = no, removed %d dihedral restraints",i);
508 warning_note(wi,warn_buf);
512 /* Copy structures from msys to sys */
513 molinfo2mtop(nrmols,molinfo,sys);
515 gmx_mtop_finalize(sys);
517 /* COORDINATE file processing */
519 fprintf(stderr,"processing coordinates...\n");
521 get_stx_coordnum(confin,&state->natoms);
522 if (state->natoms != sys->natoms)
523 gmx_fatal(FARGS,"number of coordinates in coordinate file (%s, %d)\n"
524 " does not match topology (%s, %d)",
525 confin,state->natoms,topfile,sys->natoms);
527 /* make space for coordinates and velocities */
530 init_t_atoms(confat,state->natoms,FALSE);
531 init_state(state,state->natoms,0,0,0);
532 read_stx_conf(confin,title,confat,state->x,state->v,NULL,state->box);
533 /* This call fixes the box shape for runs with pressure scaling */
534 set_box_rel(ir,state);
536 nmismatch = check_atom_names(topfile, confin, sys, confat);
537 free_t_atoms(confat,TRUE);
541 sprintf(buf,"%d non-matching atom name%s\n"
542 "atom names from %s will be used\n"
543 "atom names from %s will be ignored\n",
544 nmismatch,(nmismatch == 1) ? "" : "s",topfile,confin);
548 fprintf(stderr,"double-checking input for internal consistency...\n");
549 double_check(ir,state->box,nint_ftype(sys,molinfo,F_CONSTR),wi);
554 gmx_mtop_atomloop_all_t aloop;
557 snew(mass,state->natoms);
558 aloop = gmx_mtop_atomloop_all_init(sys);
559 while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
563 if (opts->seed == -1) {
564 opts->seed = make_seed();
565 fprintf(stderr,"Setting gen_seed to %d\n",opts->seed);
567 maxwell_speed(opts->tempi,opts->seed,sys,state->v);
569 stop_cm(stdout,state->natoms,mass,state->x,state->v);
577 static void copy_state(const char *slog,t_trxframe *fr,
578 gmx_bool bReadVel,t_state *state,
583 if (fr->not_ok & FRAME_NOT_OK)
585 gmx_fatal(FARGS,"Can not start from an incomplete frame");
589 gmx_fatal(FARGS,"Did not find a frame with coordinates in file %s",
593 for(i=0; i<state->natoms; i++)
595 copy_rvec(fr->x[i],state->x[i]);
601 gmx_incons("Trajecory frame unexpectedly does not contain velocities");
603 for(i=0; i<state->natoms; i++)
605 copy_rvec(fr->v[i],state->v[i]);
610 copy_mat(fr->box,state->box);
613 *use_time = fr->time;
616 static void cont_status(const char *slog,const char *ener,
617 gmx_bool bNeedVel,gmx_bool bGenVel, real fr_time,
618 t_inputrec *ir,t_state *state,
620 const output_env_t oenv)
621 /* If fr_time == -1 read the last frame available which is complete */
629 bReadVel = (bNeedVel && !bGenVel);
632 "Reading Coordinates%s and Box size from old trajectory\n",
633 bReadVel ? ", Velocities" : "");
636 fprintf(stderr,"Will read whole trajectory\n");
640 fprintf(stderr,"Will read till time %g\n",fr_time);
646 fprintf(stderr,"Velocities generated: "
647 "ignoring velocities in input trajectory\n");
649 read_first_frame(oenv,&fp,slog,&fr,TRX_NEED_X);
653 read_first_frame(oenv,&fp,slog,&fr,TRX_NEED_X | TRX_NEED_V);
659 "WARNING: Did not find a frame with velocities in file %s,\n"
660 " all velocities will be set to zero!\n\n",slog);
661 for(i=0; i<sys->natoms; i++)
663 clear_rvec(state->v[i]);
666 /* Search for a frame without velocities */
668 read_first_frame(oenv,&fp,slog,&fr,TRX_NEED_X);
672 state->natoms = fr.natoms;
674 if (sys->natoms != state->natoms)
676 gmx_fatal(FARGS,"Number of atoms in Topology "
677 "is not the same as in Trajectory");
679 copy_state(slog,&fr,bReadVel,state,&use_time);
681 /* Find the appropriate frame */
682 while ((fr_time == -1 || fr.time < fr_time) &&
683 read_next_frame(oenv,fp,&fr))
685 copy_state(slog,&fr,bReadVel,state,&use_time);
690 /* Set the relative box lengths for preserving the box shape.
691 * Note that this call can lead to differences in the last bit
692 * with respect to using tpbconv to create a [TT].tpx[tt] file.
694 set_box_rel(ir,state);
696 fprintf(stderr,"Using frame at t = %g ps\n",use_time);
697 fprintf(stderr,"Starting time for run is %g ps\n",ir->init_t);
699 if ((ir->epc != epcNO || ir->etc ==etcNOSEHOOVER) && ener)
701 get_enx_state(ener,use_time,&sys->groups,ir,state);
702 preserve_box_shape(ir,state->box_rel,state->boxv);
706 static void read_posres(gmx_mtop_t *mtop,t_molinfo *molinfo,gmx_bool bTopB,
708 int rc_scaling, int ePBC,
712 gmx_bool bFirst = TRUE;
718 int natoms,npbcdim=0;
719 char warn_buf[STRLEN],title[STRLEN];
720 int a,i,ai,j,k,mb,nat_molb;
721 gmx_molblock_t *molb;
725 get_stx_coordnum(fn,&natoms);
726 if (natoms != mtop->natoms) {
727 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);
728 warning(wi,warn_buf);
732 init_t_atoms(&dumat,natoms,FALSE);
733 read_stx_conf(fn,title,&dumat,x,v,NULL,box);
735 npbcdim = ePBC2npbcdim(ePBC);
737 if (rc_scaling != erscNO) {
738 copy_mat(box,invbox);
739 for(j=npbcdim; j<DIM; j++) {
740 clear_rvec(invbox[j]);
743 m_inv_ur0(invbox,invbox);
746 /* Copy the reference coordinates to mtop */
750 for(mb=0; mb<mtop->nmolblock; mb++) {
751 molb = &mtop->molblock[mb];
752 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
753 pr = &(molinfo[molb->type].plist[F_POSRES]);
755 atom = mtop->moltype[molb->type].atoms.atom;
756 for(i=0; (i<pr->nr); i++) {
759 gmx_fatal(FARGS,"Position restraint atom index (%d) in moltype '%s' is larger than number of atoms in %s (%d).\n",
760 ai+1,*molinfo[molb->type].name,fn,natoms);
762 if (rc_scaling == erscCOM) {
763 /* Determine the center of mass of the posres reference coordinates */
764 for(j=0; j<npbcdim; j++) {
765 sum[j] += atom[ai].m*x[a+ai][j];
767 totmass += atom[ai].m;
771 molb->nposres_xA = nat_molb;
772 snew(molb->posres_xA,molb->nposres_xA);
773 for(i=0; i<nat_molb; i++) {
774 copy_rvec(x[a+i],molb->posres_xA[i]);
777 molb->nposres_xB = nat_molb;
778 snew(molb->posres_xB,molb->nposres_xB);
779 for(i=0; i<nat_molb; i++) {
780 copy_rvec(x[a+i],molb->posres_xB[i]);
786 if (rc_scaling == erscCOM) {
788 gmx_fatal(FARGS,"The total mass of the position restraint atoms is 0");
789 for(j=0; j<npbcdim; j++)
790 com[j] = sum[j]/totmass;
791 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]);
794 if (rc_scaling != erscNO) {
795 for(mb=0; mb<mtop->nmolblock; mb++) {
796 molb = &mtop->molblock[mb];
797 nat_molb = molb->nmol*mtop->moltype[molb->type].atoms.nr;
798 if (molb->nposres_xA > 0 || molb->nposres_xB > 0) {
799 xp = (!bTopB ? molb->posres_xA : molb->posres_xB);
800 for(i=0; i<nat_molb; i++) {
801 for(j=0; j<npbcdim; j++) {
802 if (rc_scaling == erscALL) {
803 /* Convert from Cartesian to crystal coordinates */
804 xp[i][j] *= invbox[j][j];
805 for(k=j+1; k<npbcdim; k++) {
806 xp[i][j] += invbox[k][j]*xp[i][k];
808 } else if (rc_scaling == erscCOM) {
809 /* Subtract the center of mass */
817 if (rc_scaling == erscCOM) {
818 /* Convert the COM from Cartesian to crystal coordinates */
819 for(j=0; j<npbcdim; j++) {
820 com[j] *= invbox[j][j];
821 for(k=j+1; k<npbcdim; k++) {
822 com[j] += invbox[k][j]*com[k];
828 free_t_atoms(&dumat,TRUE);
833 static void gen_posres(gmx_mtop_t *mtop,t_molinfo *mi,
834 char *fnA, char *fnB,
835 int rc_scaling, int ePBC,
841 read_posres (mtop,mi,FALSE,fnA,rc_scaling,ePBC,com,wi);
842 if (strcmp(fnA,fnB) != 0) {
843 read_posres(mtop,mi,TRUE ,fnB,rc_scaling,ePBC,comB,wi);
847 static void set_wall_atomtype(gpp_atomtype_t at,t_gromppopts *opts,
853 fprintf(stderr,"Searching the wall atom type(s)\n");
854 for(i=0; i<ir->nwall; i++)
855 ir->wall_atomtype[i] = get_atomtype_type(opts->wall_atomtype[i],at);
858 static int nrdf_internal(t_atoms *atoms)
863 for(i=0; i<atoms->nr; i++) {
864 /* Vsite ptype might not be set here yet, so also check the mass */
865 if ((atoms->atom[i].ptype == eptAtom ||
866 atoms->atom[i].ptype == eptNucleus)
867 && atoms->atom[i].m > 0) {
872 case 0: nrdf = 0; break;
873 case 1: nrdf = 0; break;
874 case 2: nrdf = 1; break;
875 default: nrdf = nmass*3 - 6; break;
898 q = (y[i+1]-2.0*y[i]+y[i-1])/dx;
899 u[i] = (3.0*q/dx-0.5*u[i-1])/p;
906 y2[i] = y2[i]*y2[i+1]+u[i];
912 interpolate1d( double xmin,
925 a = (xmin+(ix+1)*dx-x)/dx;
926 b = (x-xmin-ix*dx)/dx;
928 *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;
929 *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];
934 setup_cmap (int grid_spacing,
937 gmx_cmap_t * cmap_grid)
939 double *tmp_u,*tmp_u2,*tmp_yy,*tmp_y1,*tmp_t2,*tmp_grid;
941 int i,j,k,ii,jj,kk,idx;
943 double dx,xmin,v,v1,v2,v12;
946 snew(tmp_u,2*grid_spacing);
947 snew(tmp_u2,2*grid_spacing);
948 snew(tmp_yy,2*grid_spacing);
949 snew(tmp_y1,2*grid_spacing);
950 snew(tmp_t2,2*grid_spacing*2*grid_spacing);
951 snew(tmp_grid,2*grid_spacing*2*grid_spacing);
953 dx = 360.0/grid_spacing;
954 xmin = -180.0-dx*grid_spacing/2;
958 /* Compute an offset depending on which cmap we are using
959 * Offset will be the map number multiplied with the grid_spacing * grid_spacing * 2
961 offset = kk * grid_spacing * grid_spacing * 2;
963 for(i=0;i<2*grid_spacing;i++)
965 ii=(i+grid_spacing-grid_spacing/2)%grid_spacing;
967 for(j=0;j<2*grid_spacing;j++)
969 jj=(j+grid_spacing-grid_spacing/2)%grid_spacing;
970 tmp_grid[i*grid_spacing*2+j] = grid[offset+ii*grid_spacing+jj];
974 for(i=0;i<2*grid_spacing;i++)
976 spline1d(dx,&(tmp_grid[2*grid_spacing*i]),2*grid_spacing,tmp_u,&(tmp_t2[2*grid_spacing*i]));
979 for(i=grid_spacing/2;i<grid_spacing+grid_spacing/2;i++)
981 ii = i-grid_spacing/2;
984 for(j=grid_spacing/2;j<grid_spacing+grid_spacing/2;j++)
986 jj = j-grid_spacing/2;
989 for(k=0;k<2*grid_spacing;k++)
991 interpolate1d(xmin,dx,&(tmp_grid[2*grid_spacing*k]),
992 &(tmp_t2[2*grid_spacing*k]),psi,&tmp_yy[k],&tmp_y1[k]);
995 spline1d(dx,tmp_yy,2*grid_spacing,tmp_u,tmp_u2);
996 interpolate1d(xmin,dx,tmp_yy,tmp_u2,phi,&v,&v1);
997 spline1d(dx,tmp_y1,2*grid_spacing,tmp_u,tmp_u2);
998 interpolate1d(xmin,dx,tmp_y1,tmp_u2,phi,&v2,&v12);
1000 idx = ii*grid_spacing+jj;
1001 cmap_grid->cmapdata[kk].cmap[idx*4] = grid[offset+ii*grid_spacing+jj];
1002 cmap_grid->cmapdata[kk].cmap[idx*4+1] = v1;
1003 cmap_grid->cmapdata[kk].cmap[idx*4+2] = v2;
1004 cmap_grid->cmapdata[kk].cmap[idx*4+3] = v12;
1010 void init_cmap_grid(gmx_cmap_t *cmap_grid, int ngrid, int grid_spacing)
1014 cmap_grid->ngrid = ngrid;
1015 cmap_grid->grid_spacing = grid_spacing;
1016 nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
1018 snew(cmap_grid->cmapdata,ngrid);
1020 for(i=0;i<cmap_grid->ngrid;i++)
1022 snew(cmap_grid->cmapdata[i].cmap,4*nelem);
1027 static int count_constraints(gmx_mtop_t *mtop,t_molinfo *mi,warninp_t wi)
1029 int count,count_mol,i,mb;
1030 gmx_molblock_t *molb;
1035 for(mb=0; mb<mtop->nmolblock; mb++) {
1037 molb = &mtop->molblock[mb];
1038 plist = mi[molb->type].plist;
1040 for(i=0; i<F_NRE; i++) {
1042 count_mol += 3*plist[i].nr;
1043 else if (interaction_function[i].flags & IF_CONSTRAINT)
1044 count_mol += plist[i].nr;
1047 if (count_mol > nrdf_internal(&mi[molb->type].atoms)) {
1049 "Molecule type '%s' has %d constraints.\n"
1050 "For stability and efficiency there should not be more constraints than internal number of degrees of freedom: %d.\n",
1051 *mi[molb->type].name,count_mol,
1052 nrdf_internal(&mi[molb->type].atoms));
1055 count += molb->nmol*count_mol;
1061 static void check_gbsa_params_charged(gmx_mtop_t *sys, gpp_atomtype_t atype)
1063 int i,nmiss,natoms,mt;
1065 const t_atoms *atoms;
1068 for(mt=0;mt<sys->nmoltype;mt++)
1070 atoms = &sys->moltype[mt].atoms;
1073 for(i=0;i<natoms;i++)
1075 q = atoms->atom[i].q;
1076 if ((get_atomtype_radius(atoms->atom[i].type,atype) == 0 ||
1077 get_atomtype_vol(atoms->atom[i].type,atype) == 0 ||
1078 get_atomtype_surftens(atoms->atom[i].type,atype) == 0 ||
1079 get_atomtype_gb_radius(atoms->atom[i].type,atype) == 0 ||
1080 get_atomtype_S_hct(atoms->atom[i].type,atype) == 0) &&
1083 fprintf(stderr,"\nGB parameter(s) zero for atom type '%s' while charge is %g\n",
1084 get_atomtype_name(atoms->atom[i].type,atype),q);
1092 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);
1097 static void check_gbsa_params(t_inputrec *ir,gpp_atomtype_t atype)
1101 /* If we are doing GBSA, check that we got the parameters we need
1102 * This checking is to see if there are GBSA paratmeters for all
1103 * atoms in the force field. To go around this for testing purposes
1104 * comment out the nerror++ counter temporarily
1107 for(i=0;i<get_atomtype_ntypes(atype);i++)
1109 if (get_atomtype_radius(i,atype) < 0 ||
1110 get_atomtype_vol(i,atype) < 0 ||
1111 get_atomtype_surftens(i,atype) < 0 ||
1112 get_atomtype_gb_radius(i,atype) < 0 ||
1113 get_atomtype_S_hct(i,atype) < 0)
1115 fprintf(stderr,"\nGB parameter(s) missing or negative for atom type '%s'\n",
1116 get_atomtype_name(i,atype));
1123 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);
1128 static void check_settle(gmx_mtop_t *sys)
1132 nra = interaction_function[F_SETTLE].nratoms;
1133 for(i=0; (i<sys->nmoltype); i++)
1135 for(j=0; (j<sys->moltype[i].ilist[F_SETTLE].nr); j+=nra+1)
1137 cgj1 = sys->moltype[i].cgs.index[j+1];
1139 gmx_fatal(FARGS,"For SETTLE you need to have all atoms involved in one charge group. Please fix your topology.");
1144 int main (int argc, char *argv[])
1146 static const char *desc[] = {
1147 "The gromacs preprocessor",
1148 "reads a molecular topology file, checks the validity of the",
1149 "file, expands the topology from a molecular description to an atomic",
1150 "description. The topology file contains information about",
1151 "molecule types and the number of molecules, the preprocessor",
1152 "copies each molecule as needed. ",
1153 "There is no limitation on the number of molecule types. ",
1154 "Bonds and bond-angles can be converted into constraints, separately",
1155 "for hydrogens and heavy atoms.",
1156 "Then a coordinate file is read and velocities can be generated",
1157 "from a Maxwellian distribution if requested.",
1158 "[TT]grompp[tt] also reads parameters for the [TT]mdrun[tt] ",
1159 "(eg. number of MD steps, time step, cut-off), and others such as",
1160 "NEMD parameters, which are corrected so that the net acceleration",
1162 "Eventually a binary file is produced that can serve as the sole input",
1163 "file for the MD program.[PAR]",
1165 "[TT]grompp[tt] uses the atom names from the topology file. The atom names",
1166 "in the coordinate file (option [TT]-c[tt]) are only read to generate",
1167 "warnings when they do not match the atom names in the topology.",
1168 "Note that the atom names are irrelevant for the simulation as",
1169 "only the atom types are used for generating interaction parameters.[PAR]",
1171 "[TT]grompp[tt] uses a built-in preprocessor to resolve includes, macros, ",
1172 "etc. The preprocessor supports the following keywords:[PAR]",
1173 "#ifdef VARIABLE[BR]",
1174 "#ifndef VARIABLE[BR]",
1177 "#define VARIABLE[BR]",
1178 "#undef VARIABLE[BR]"
1179 "#include \"filename\"[BR]",
1180 "#include <filename>[PAR]",
1181 "The functioning of these statements in your topology may be modulated by",
1182 "using the following two flags in your [TT].mdp[tt] file:[PAR]",
1183 "[TT]define = -DVARIABLE1 -DVARIABLE2[BR]",
1184 "include = -I/home/john/doe[tt][BR]",
1185 "For further information a C-programming textbook may help you out.",
1186 "Specifying the [TT]-pp[tt] flag will get the pre-processed",
1187 "topology file written out so that you can verify its contents.[PAR]",
1189 /* cpp has been unnecessary for some time, hasn't it?
1190 "If your system does not have a C-preprocessor, you can still",
1191 "use [TT]grompp[tt], but you do not have access to the features ",
1192 "from the cpp. Command line options to the C-preprocessor can be given",
1193 "in the [TT].mdp[tt] file. See your local manual (man cpp).[PAR]",
1196 "When using position restraints a file with restraint coordinates",
1197 "can be supplied with [TT]-r[tt], otherwise restraining will be done",
1198 "with respect to the conformation from the [TT]-c[tt] option.",
1199 "For free energy calculation the the coordinates for the B topology",
1200 "can be supplied with [TT]-rb[tt], otherwise they will be equal to",
1201 "those of the A topology.[PAR]",
1203 "Starting coordinates can be read from trajectory with [TT]-t[tt].",
1204 "The last frame with coordinates and velocities will be read,",
1205 "unless the [TT]-time[tt] option is used. Only if this information",
1206 "is absent will the coordinates in the [TT]-c[tt] file be used.",
1207 "Note that these velocities will not be used when [TT]gen_vel = yes[tt]",
1208 "in your [TT].mdp[tt] file. An energy file can be supplied with",
1209 "[TT]-e[tt] to read Nose-Hoover and/or Parrinello-Rahman coupling",
1212 "[TT]grompp[tt] can be used to restart simulations (preserving",
1213 "continuity) by supplying just a checkpoint file with [TT]-t[tt].",
1214 "However, for simply changing the number of run steps to extend",
1215 "a run, using [TT]tpbconv[tt] is more convenient than [TT]grompp[tt].",
1216 "You then supply the old checkpoint file directly to [TT]mdrun[tt]",
1217 "with [TT]-cpi[tt]. If you wish to change the ensemble or things",
1218 "like output frequency, then supplying the checkpoint file to",
1219 "[TT]grompp[tt] with [TT]-t[tt] along with a new [TT].mdp[tt] file",
1220 "with [TT]-f[tt] is the recommended procedure.[PAR]",
1222 "By default, all bonded interactions which have constant energy due to",
1223 "virtual site constructions will be removed. If this constant energy is",
1224 "not zero, this will result in a shift in the total energy. All bonded",
1225 "interactions can be kept by turning off [TT]-rmvsbds[tt]. Additionally,",
1226 "all constraints for distances which will be constant anyway because",
1227 "of virtual site constructions will be removed. If any constraints remain",
1228 "which involve virtual sites, a fatal error will result.[PAR]"
1230 "To verify your run input file, please take note of all warnings",
1231 "on the screen, and correct where necessary. Do also look at the contents",
1232 "of the [TT]mdout.mdp[tt] file; this contains comment lines, as well as",
1233 "the input that [TT]grompp[tt] has read. If in doubt, you can start [TT]grompp[tt]",
1234 "with the [TT]-debug[tt] option which will give you more information",
1235 "in a file called [TT]grompp.log[tt] (along with real debug info). You",
1236 "can see the contents of the run input file with the [TT]gmxdump[tt]",
1237 "program. [TT]gmxcheck[tt] can be used to compare the contents of two",
1238 "run input files.[PAR]"
1240 "The [TT]-maxwarn[tt] option can be used to override warnings printed",
1241 "by [TT]grompp[tt] that otherwise halt output. In some cases, warnings are",
1242 "harmless, but usually they are not. The user is advised to carefully",
1243 "interpret the output messages before attempting to bypass them with",
1250 gpp_atomtype_t atype;
1252 int natoms,nvsite,comb,mt;
1256 real max_spacing,fudgeQQ;
1258 char fn[STRLEN],fnB[STRLEN];
1259 const char *mdparin;
1261 gmx_bool bNeedVel,bGenVel;
1262 gmx_bool have_atomnumber;
1264 t_params *gb_plist = NULL;
1265 gmx_genborn_t *born = NULL;
1267 gmx_bool bVerbose = FALSE;
1269 char warn_buf[STRLEN];
1272 { efMDP, NULL, NULL, ffREAD },
1273 { efMDP, "-po", "mdout", ffWRITE },
1274 { efSTX, "-c", NULL, ffREAD },
1275 { efSTX, "-r", NULL, ffOPTRD },
1276 { efSTX, "-rb", NULL, ffOPTRD },
1277 { efNDX, NULL, NULL, ffOPTRD },
1278 { efTOP, NULL, NULL, ffREAD },
1279 { efTOP, "-pp", "processed", ffOPTWR },
1280 { efTPX, "-o", NULL, ffWRITE },
1281 { efTRN, "-t", NULL, ffOPTRD },
1282 { efEDR, "-e", NULL, ffOPTRD },
1283 { efTRN, "-ref","rotref", ffOPTRW }
1285 #define NFILE asize(fnm)
1287 /* Command line options */
1288 static gmx_bool bRenum=TRUE;
1289 static gmx_bool bRmVSBds=TRUE,bZero=FALSE;
1290 static int i,maxwarn=0;
1291 static real fr_time=-1;
1293 { "-v", FALSE, etBOOL,{&bVerbose},
1294 "Be loud and noisy" },
1295 { "-time", FALSE, etREAL, {&fr_time},
1296 "Take frame at or first after this time." },
1297 { "-rmvsbds",FALSE, etBOOL, {&bRmVSBds},
1298 "Remove constant bonded interactions with virtual sites" },
1299 { "-maxwarn", FALSE, etINT, {&maxwarn},
1300 "Number of allowed warnings during input processing. Not for normal use and may generate unstable systems" },
1301 { "-zero", FALSE, etBOOL, {&bZero},
1302 "Set parameters for bonded interactions without defaults to zero instead of generating an error" },
1303 { "-renum", FALSE, etBOOL, {&bRenum},
1304 "Renumber atomtypes and minimize number of atomtypes" }
1307 CopyRight(stdout,argv[0]);
1309 /* Initiate some variables */
1314 /* Parse the command line */
1315 parse_common_args(&argc,argv,0,NFILE,fnm,asize(pa),pa,
1316 asize(desc),desc,0,NULL,&oenv);
1318 wi = init_warning(TRUE,maxwarn);
1320 /* PARAMETER file processing */
1321 mdparin = opt2fn("-f",NFILE,fnm);
1322 set_warning_line(wi,mdparin,-1);
1323 get_ir(mdparin,opt2fn("-po",NFILE,fnm),ir,opts,wi);
1326 fprintf(stderr,"checking input for internal consistency...\n");
1327 check_ir(mdparin,ir,opts,wi);
1329 if (ir->ld_seed == -1) {
1330 ir->ld_seed = make_seed();
1331 fprintf(stderr,"Setting the LD random seed to %d\n",ir->ld_seed);
1334 bNeedVel = EI_STATE_VELOCITY(ir->eI);
1335 bGenVel = (bNeedVel && opts->bGenVel);
1340 atype = init_atomtype();
1342 pr_symtab(debug,0,"Just opened",&sys->symtab);
1344 strcpy(fn,ftp2fn(efTOP,NFILE,fnm));
1345 if (!gmx_fexist(fn))
1346 gmx_fatal(FARGS,"%s does not exist",fn);
1347 new_status(fn,opt2fn_null("-pp",NFILE,fnm),opt2fn("-c",NFILE,fnm),
1348 opts,ir,bZero,bGenVel,bVerbose,&state,
1349 atype,sys,&nmi,&mi,plist,&comb,&reppow,&fudgeQQ,
1354 pr_symtab(debug,0,"After new_status",&sys->symtab);
1356 if (count_constraints(sys,mi,wi) && (ir->eConstrAlg == econtSHAKE)) {
1357 if (ir->eI == eiCG || ir->eI == eiLBFGS) {
1358 sprintf(warn_buf,"Can not do %s with %s, use %s",
1359 EI(ir->eI),econstr_names[econtSHAKE],econstr_names[econtLINCS]);
1360 warning_error(wi,warn_buf);
1362 if (ir->bPeriodicMols) {
1363 sprintf(warn_buf,"Can not do periodic molecules with %s, use %s",
1364 econstr_names[econtSHAKE],econstr_names[econtLINCS]);
1365 warning_error(wi,warn_buf);
1369 /* If we are doing QM/MM, check that we got the atom numbers */
1370 have_atomnumber = TRUE;
1371 for (i=0; i<get_atomtype_ntypes(atype); i++) {
1372 have_atomnumber = have_atomnumber && (get_atomtype_atomnumber(i,atype) >= 0);
1374 if (!have_atomnumber && ir->bQMMM)
1378 "It appears as if you are trying to run a QM/MM calculation, but the force\n"
1379 "field you are using does not contain atom numbers fields. This is an\n"
1380 "optional field (introduced in Gromacs 3.3) for general runs, but mandatory\n"
1381 "for QM/MM. The good news is that it is easy to add - put the atom number as\n"
1382 "an integer just before the mass column in ffXXXnb.itp.\n"
1383 "NB: United atoms have the same atom numbers as normal ones.\n\n");
1387 if ((ir->adress->const_wf>1) || (ir->adress->const_wf<0)) {
1388 warning_error(wi,"AdResS contant weighting function should be between 0 and 1\n\n");
1390 /** \TODO check size of ex+hy width against box size */
1393 /* Check for errors in the input now, since they might cause problems
1394 * during processing further down.
1396 check_warning_error(wi,FARGS);
1398 if (opt2bSet("-r",NFILE,fnm))
1399 sprintf(fn,"%s",opt2fn("-r",NFILE,fnm));
1401 sprintf(fn,"%s",opt2fn("-c",NFILE,fnm));
1402 if (opt2bSet("-rb",NFILE,fnm))
1403 sprintf(fnB,"%s",opt2fn("-rb",NFILE,fnm));
1407 if (nint_ftype(sys,mi,F_POSRES) > 0)
1411 fprintf(stderr,"Reading position restraint coords from %s",fn);
1412 if (strcmp(fn,fnB) == 0)
1414 fprintf(stderr,"\n");
1418 fprintf(stderr," and %s\n",fnB);
1419 if (ir->efep != efepNO && ir->n_flambda > 0)
1421 warning_error(wi,"Can not change the position restraint reference coordinates with lambda togther with foreign lambda calculation.");
1425 gen_posres(sys,mi,fn,fnB,
1426 ir->refcoord_scaling,ir->ePBC,
1427 ir->posres_com,ir->posres_comB,
1432 /* set parameters for virtual site construction (not for vsiten) */
1433 for(mt=0; mt<sys->nmoltype; mt++) {
1435 set_vsites(bVerbose, &sys->moltype[mt].atoms, atype, mi[mt].plist);
1437 /* now throw away all obsolete bonds, angles and dihedrals: */
1438 /* note: constraints are ALWAYS removed */
1440 for(mt=0; mt<sys->nmoltype; mt++) {
1441 clean_vsite_bondeds(mi[mt].plist,sys->moltype[mt].atoms.nr,bRmVSBds);
1445 /* If we are using CMAP, setup the pre-interpolation grid */
1448 init_cmap_grid(&sys->ffparams.cmap_grid, plist->nc, plist->grid_spacing);
1449 setup_cmap(plist->grid_spacing, plist->nc, plist->cmap,&sys->ffparams.cmap_grid);
1452 set_wall_atomtype(atype,opts,ir);
1454 renum_atype(plist, sys, ir->wall_atomtype, atype, bVerbose);
1455 ntype = get_atomtype_ntypes(atype);
1458 if (ir->implicit_solvent != eisNO)
1460 /* Now we have renumbered the atom types, we can check the GBSA params */
1461 check_gbsa_params(ir,atype);
1463 /* Check that all atoms that have charge and/or LJ-parameters also have
1464 * sensible GB-parameters
1466 check_gbsa_params_charged(sys,atype);
1469 /* PELA: Copy the atomtype data to the topology atomtype list */
1470 copy_atomtype_atomtypes(atype,&(sys->atomtypes));
1473 pr_symtab(debug,0,"After renum_atype",&sys->symtab);
1476 fprintf(stderr,"converting bonded parameters...\n");
1478 ntype = get_atomtype_ntypes(atype);
1479 convert_params(ntype, plist, mi, comb, reppow, fudgeQQ, sys);
1482 pr_symtab(debug,0,"After convert_params",&sys->symtab);
1484 /* set ptype to VSite for virtual sites */
1485 for(mt=0; mt<sys->nmoltype; mt++) {
1486 set_vsites_ptype(FALSE,&sys->moltype[mt]);
1489 pr_symtab(debug,0,"After virtual sites",&sys->symtab);
1491 /* Check velocity for virtual sites and shells */
1493 check_vel(sys,state.v);
1496 /* check for charge groups in settles */
1502 for(i=0; i<sys->nmoltype; i++) {
1503 check_cg_sizes(ftp2fn(efTOP,NFILE,fnm),&sys->moltype[i].cgs,wi);
1506 if (EI_DYNAMICS(ir->eI) && ir->eI != eiBD)
1508 check_bonds_timestep(sys,ir->delta_t,wi);
1511 if (EI_ENERGY_MINIMIZATION(ir->eI) && 0 == ir->nsteps)
1513 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.");
1516 check_warning_error(wi,FARGS);
1519 fprintf(stderr,"initialising group options...\n");
1520 do_index(mdparin,ftp2fn_null(efNDX,NFILE,fnm),
1522 bGenVel ? state.v : NULL,
1525 /* Init the temperature coupling state */
1526 init_gtc_state(&state,ir->opts.ngtc,0,ir->opts.nhchainlength);
1529 fprintf(stderr,"Checking consistency between energy and charge groups...\n");
1530 check_eg_vs_cg(sys);
1533 pr_symtab(debug,0,"After index",&sys->symtab);
1534 triple_check(mdparin,ir,sys,wi);
1535 close_symtab(&sys->symtab);
1537 pr_symtab(debug,0,"After close",&sys->symtab);
1539 /* make exclusions between QM atoms */
1541 generate_qmexcl(sys,ir);
1544 if (ftp2bSet(efTRN,NFILE,fnm)) {
1546 fprintf(stderr,"getting data from old trajectory ...\n");
1547 cont_status(ftp2fn(efTRN,NFILE,fnm),ftp2fn_null(efEDR,NFILE,fnm),
1548 bNeedVel,bGenVel,fr_time,ir,&state,sys,oenv);
1551 if (ir->ePBC==epbcXY && ir->nwall!=2)
1553 clear_rvec(state.box[ZZ]);
1558 set_warning_line(wi,mdparin,-1);
1559 check_chargegroup_radii(sys,ir,state.x,wi);
1562 if (EEL_FULL(ir->coulombtype)) {
1563 /* Calculate the optimal grid dimensions */
1564 copy_mat(state.box,box);
1565 if (ir->ePBC==epbcXY && ir->nwall==2)
1566 svmul(ir->wall_ewald_zfac,box[ZZ],box[ZZ]);
1567 max_spacing = calc_grid(stdout,box,opts->fourierspacing,
1568 &(ir->nkx),&(ir->nky),&(ir->nkz));
1569 if ((ir->coulombtype == eelPPPM) && (max_spacing > 0.1)) {
1570 set_warning_line(wi,mdparin,-1);
1571 warning_note(wi,"Grid spacing larger then 0.1 while using PPPM.");
1575 if (ir->ePull != epullNO)
1576 set_pull_init(ir,sys,state.x,state.box,oenv,opts->pull_start);
1580 set_reference_positions(ir->rot,sys,state.x,state.box,
1581 opt2fn("-ref",NFILE,fnm),opt2bSet("-ref",NFILE,fnm),
1585 /* reset_multinr(sys); */
1587 if (EEL_PME(ir->coulombtype)) {
1588 float ratio = pme_load_estimate(sys,ir,state.box);
1589 fprintf(stderr,"Estimate for the relative computational load of the PME mesh part: %.2f\n",ratio);
1590 /* With free energy we might need to do PME both for the A and B state
1591 * charges. This will double the cost, but the optimal performance will
1592 * then probably be at a slightly larger cut-off and grid spacing.
1594 if ((ir->efep == efepNO && ratio > 1.0/2.0) ||
1595 (ir->efep != efepNO && ratio > 2.0/3.0)) {
1597 "The optimal PME mesh load for parallel simulations is below 0.5\n"
1598 "and for highly parallel simulations between 0.25 and 0.33,\n"
1599 "for higher performance, increase the cut-off and the PME grid spacing");
1604 char warn_buf[STRLEN];
1605 double cio = compute_io(ir,sys->natoms,&sys->groups,F_NRE,1);
1606 sprintf(warn_buf,"This run will generate roughly %.0f Mb of data",cio);
1608 set_warning_line(wi,mdparin,-1);
1609 warning_note(wi,warn_buf);
1611 printf("%s\n",warn_buf);
1616 fprintf(stderr,"writing run input file...\n");
1618 done_warning(wi,FARGS);
1620 state.lambda = ir->init_lambda;
1621 write_tpx_state(ftp2fn(efTPX,NFILE,fnm),ir,&state,sys);