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50 #include "gmx_fatal.h"
63 #include "mtop_util.h"
64 #include "chargegroup.h"
69 #define MAXLAMBDAS 1024
71 /* Resource parameters
72 * Do not change any of these until you read the instruction
73 * in readinp.h. Some cpp's do not take spaces after the backslash
74 * (like the c-shell), which will give you a very weird compiler
78 static char tcgrps[STRLEN],tau_t[STRLEN],ref_t[STRLEN],
79 acc[STRLEN],accgrps[STRLEN],freeze[STRLEN],frdim[STRLEN],
80 energy[STRLEN],user1[STRLEN],user2[STRLEN],vcm[STRLEN],xtc_grps[STRLEN],
81 couple_moltype[STRLEN],orirefitgrp[STRLEN],egptable[STRLEN],egpexcl[STRLEN],
82 wall_atomtype[STRLEN],wall_density[STRLEN],deform[STRLEN],QMMM[STRLEN];
83 static char fep_lambda[efptNR][STRLEN];
84 static char lambda_weights[STRLEN];
85 static char **pull_grp;
86 static char **rot_grp;
87 static char anneal[STRLEN],anneal_npoints[STRLEN],
88 anneal_time[STRLEN],anneal_temp[STRLEN];
89 static char QMmethod[STRLEN],QMbasis[STRLEN],QMcharge[STRLEN],QMmult[STRLEN],
90 bSH[STRLEN],CASorbitals[STRLEN], CASelectrons[STRLEN],SAon[STRLEN],
91 SAoff[STRLEN],SAsteps[STRLEN],bTS[STRLEN],bOPT[STRLEN];
92 static char efield_x[STRLEN],efield_xt[STRLEN],efield_y[STRLEN],
93 efield_yt[STRLEN],efield_z[STRLEN],efield_zt[STRLEN];
96 egrptpALL, /* All particles have to be a member of a group. */
97 egrptpALL_GENREST, /* A rest group with name is generated for particles *
98 * that are not part of any group. */
99 egrptpPART, /* As egrptpALL_GENREST, but no name is generated *
100 * for the rest group. */
101 egrptpONE /* Merge all selected groups into one group, *
102 * make a rest group for the remaining particles. */
106 void init_ir(t_inputrec *ir, t_gromppopts *opts)
108 snew(opts->include,STRLEN);
109 snew(opts->define,STRLEN);
111 snew(ir->expandedvals,1);
112 snew(ir->simtempvals,1);
115 static void GetSimTemps(int ntemps, t_simtemp *simtemp, double *temperature_lambdas)
120 for (i=0;i<ntemps;i++)
122 /* simple linear scaling -- allows more control */
123 if (simtemp->eSimTempScale == esimtempLINEAR)
125 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*temperature_lambdas[i];
127 else if (simtemp->eSimTempScale == esimtempGEOMETRIC) /* should give roughly equal acceptance for constant heat capacity . . . */
129 simtemp->temperatures[i] = simtemp->simtemp_low * pow(simtemp->simtemp_high/simtemp->simtemp_low,(1.0*i)/(ntemps-1));
131 else if (simtemp->eSimTempScale == esimtempEXPONENTIAL)
133 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*((exp(temperature_lambdas[i])-1)/(exp(1.0)-1));
138 sprintf(errorstr,"eSimTempScale=%d not defined",simtemp->eSimTempScale);
139 gmx_fatal(FARGS,errorstr);
146 static void _low_check(gmx_bool b,char *s,warninp_t wi)
154 static void check_nst(const char *desc_nst,int nst,
155 const char *desc_p,int *p,
160 if (*p > 0 && *p % nst != 0)
162 /* Round up to the next multiple of nst */
163 *p = ((*p)/nst + 1)*nst;
164 sprintf(buf,"%s should be a multiple of %s, changing %s to %d\n",
165 desc_p,desc_nst,desc_p,*p);
170 static gmx_bool ir_NVE(const t_inputrec *ir)
172 return ((ir->eI == eiMD || EI_VV(ir->eI)) && ir->etc == etcNO);
175 static int lcd(int n1,int n2)
180 for(i=2; (i<=n1 && i<=n2); i++)
182 if (n1 % i == 0 && n2 % i == 0)
191 static void process_interaction_modifier(const t_inputrec *ir,int *eintmod)
193 if (*eintmod == eintmodPOTSHIFT_VERLET)
195 if (ir->cutoff_scheme == ecutsVERLET)
197 *eintmod = eintmodPOTSHIFT;
201 *eintmod = eintmodNONE;
206 void check_ir(const char *mdparin,t_inputrec *ir, t_gromppopts *opts,
208 /* Check internal consistency */
210 /* Strange macro: first one fills the err_buf, and then one can check
211 * the condition, which will print the message and increase the error
214 #define CHECK(b) _low_check(b,err_buf,wi)
215 char err_buf[256],warn_buf[STRLEN];
221 t_lambda *fep = ir->fepvals;
222 t_expanded *expand = ir->expandedvals;
224 set_warning_line(wi,mdparin,-1);
226 /* BASIC CUT-OFF STUFF */
227 if (ir->rcoulomb < 0)
229 warning_error(wi,"rcoulomb should be >= 0");
233 warning_error(wi,"rvdw should be >= 0");
236 !(ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_drift > 0))
238 warning_error(wi,"rlist should be >= 0");
241 process_interaction_modifier(ir,&ir->coulomb_modifier);
242 process_interaction_modifier(ir,&ir->vdw_modifier);
244 if (ir->cutoff_scheme == ecutsGROUP)
246 /* BASIC CUT-OFF STUFF */
247 if (ir->rlist == 0 ||
248 !((EEL_MIGHT_BE_ZERO_AT_CUTOFF(ir->coulombtype) && ir->rcoulomb > ir->rlist) ||
249 (EVDW_MIGHT_BE_ZERO_AT_CUTOFF(ir->vdwtype) && ir->rvdw > ir->rlist))) {
250 /* No switched potential and/or no twin-range:
251 * we can set the long-range cut-off to the maximum of the other cut-offs.
253 ir->rlistlong = max_cutoff(ir->rlist,max_cutoff(ir->rvdw,ir->rcoulomb));
255 else if (ir->rlistlong < 0)
257 ir->rlistlong = max_cutoff(ir->rlist,max_cutoff(ir->rvdw,ir->rcoulomb));
258 sprintf(warn_buf,"rlistlong was not set, setting it to %g (no buffer)",
260 warning(wi,warn_buf);
262 if (ir->rlistlong == 0 && ir->ePBC != epbcNONE)
264 warning_error(wi,"Can not have an infinite cut-off with PBC");
266 if (ir->rlistlong > 0 && (ir->rlist == 0 || ir->rlistlong < ir->rlist))
268 warning_error(wi,"rlistlong can not be shorter than rlist");
270 if (IR_TWINRANGE(*ir) && ir->nstlist <= 0)
272 warning_error(wi,"Can not have nstlist<=0 with twin-range interactions");
276 if(ir->rlistlong == ir->rlist)
280 else if(ir->rlistlong>ir->rlist && ir->nstcalclr==0)
282 warning_error(wi,"With different cutoffs for electrostatics and VdW, nstcalclr must be -1 or a positive number");
285 if (ir->cutoff_scheme == ecutsVERLET)
289 /* Normal Verlet type neighbor-list, currently only limited feature support */
290 if (inputrec2nboundeddim(ir) < 3)
292 warning_error(wi,"With Verlet lists only full pbc or pbc=xy with walls is supported");
294 if (ir->rcoulomb != ir->rvdw)
296 warning_error(wi,"With Verlet lists rcoulomb!=rvdw is not supported");
298 if (ir->vdwtype != evdwCUT)
300 warning_error(wi,"With Verlet lists only cut-off LJ interactions are supported");
302 if (!(ir->coulombtype == eelCUT ||
303 (EEL_RF(ir->coulombtype) && ir->coulombtype != eelRF_NEC) ||
304 EEL_PME(ir->coulombtype) || ir->coulombtype == eelEWALD))
306 warning_error(wi,"With Verlet lists only cut-off, reaction-field, PME and Ewald electrostatics are supported");
309 if (ir->nstlist <= 0)
311 warning_error(wi,"With Verlet lists nstlist should be larger than 0");
314 if (ir->nstlist < 10)
316 warning_note(wi,"With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note that with the Verlet scheme, nstlist has no effect on the accuracy of your simulation.");
319 rc_max = max(ir->rvdw,ir->rcoulomb);
321 if (ir->verletbuf_drift <= 0)
323 if (ir->verletbuf_drift == 0)
325 warning_error(wi,"Can not have an energy drift of exactly 0");
328 if (ir->rlist < rc_max)
330 warning_error(wi,"With verlet lists rlist can not be smaller than rvdw or rcoulomb");
333 if (ir->rlist == rc_max && ir->nstlist > 1)
335 warning_note(wi,"rlist is equal to rvdw and/or rcoulomb: there is no explicit Verlet buffer. The cluster pair list does have a buffering effect, but choosing a larger rlist might be necessary for good energy conservation.");
340 if (ir->rlist > rc_max)
342 warning_note(wi,"You have set rlist larger than the interaction cut-off, but you also have verlet-buffer-drift > 0. Will set rlist using verlet-buffer-drift.");
345 if (ir->nstlist == 1)
347 /* No buffer required */
352 if (EI_DYNAMICS(ir->eI))
354 if (EI_MD(ir->eI) && ir->etc == etcNO)
356 warning_error(wi,"Temperature coupling is required for calculating rlist using the energy drift with verlet-buffer-drift > 0. Either use temperature coupling or set rlist yourself together with verlet-buffer-drift = -1.");
359 if (inputrec2nboundeddim(ir) < 3)
361 warning_error(wi,"The box volume is required for calculating rlist from the energy drift with verlet-buffer-drift > 0. You are using at least one unbounded dimension, so no volume can be computed. Either use a finite box, or set rlist yourself together with verlet-buffer-drift = -1.");
363 /* Set rlist temporarily so we can continue processing */
368 /* Set the buffer to 5% of the cut-off */
369 ir->rlist = 1.05*rc_max;
374 /* No twin-range calculations with Verlet lists */
375 ir->rlistlong = ir->rlist;
378 if(ir->nstcalclr==-1)
380 /* if rlist=rlistlong, this will later be changed to nstcalclr=0 */
381 ir->nstcalclr = ir->nstlist;
383 else if(ir->nstcalclr>0)
385 if(ir->nstlist>0 && (ir->nstlist % ir->nstcalclr != 0))
387 warning_error(wi,"nstlist must be evenly divisible by nstcalclr. Use nstcalclr = -1 to automatically follow nstlist");
390 else if(ir->nstcalclr<-1)
392 warning_error(wi,"nstcalclr must be a positive number (divisor of nstcalclr), or -1 to follow nstlist.");
395 if(EEL_PME(ir->coulombtype) && ir->rcoulomb > ir->rvdw && ir->nstcalclr>1)
397 warning_error(wi,"When used with PME, the long-range component of twin-range interactions must be updated every step (nstcalclr)");
400 /* GENERAL INTEGRATOR STUFF */
401 if (!(ir->eI == eiMD || EI_VV(ir->eI)))
405 if (ir->eI == eiVVAK) {
406 sprintf(warn_buf,"Integrator method %s is implemented primarily for validation purposes; for molecular dynamics, you should probably be using %s or %s",ei_names[eiVVAK],ei_names[eiMD],ei_names[eiVV]);
407 warning_note(wi,warn_buf);
409 if (!EI_DYNAMICS(ir->eI))
413 if (EI_DYNAMICS(ir->eI))
415 if (ir->nstcalcenergy < 0)
417 ir->nstcalcenergy = ir_optimal_nstcalcenergy(ir);
418 if (ir->nstenergy != 0 && ir->nstenergy < ir->nstcalcenergy)
420 /* nstcalcenergy larger than nstener does not make sense.
421 * We ideally want nstcalcenergy=nstener.
425 ir->nstcalcenergy = lcd(ir->nstenergy,ir->nstlist);
429 ir->nstcalcenergy = ir->nstenergy;
433 else if ( (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy) ||
434 (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
435 (ir->nstcalcenergy > ir->fepvals->nstdhdl) ) )
438 const char *nsten="nstenergy";
439 const char *nstdh="nstdhdl";
440 const char *min_name=nsten;
441 int min_nst=ir->nstenergy;
443 /* find the smallest of ( nstenergy, nstdhdl ) */
444 if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
445 (ir->fepvals->nstdhdl < ir->nstenergy) )
447 min_nst=ir->fepvals->nstdhdl;
450 /* If the user sets nstenergy small, we should respect that */
452 "Setting nstcalcenergy (%d) equal to %s (%d)",
453 ir->nstcalcenergy,min_name, min_nst);
454 warning_note(wi,warn_buf);
455 ir->nstcalcenergy = min_nst;
458 if (ir->epc != epcNO)
460 if (ir->nstpcouple < 0)
462 ir->nstpcouple = ir_optimal_nstpcouple(ir);
465 if (IR_TWINRANGE(*ir))
467 check_nst("nstlist",ir->nstlist,
468 "nstcalcenergy",&ir->nstcalcenergy,wi);
469 if (ir->epc != epcNO)
471 check_nst("nstlist",ir->nstlist,
472 "nstpcouple",&ir->nstpcouple,wi);
476 if (ir->nstcalcenergy > 0)
478 if (ir->efep != efepNO)
480 /* nstdhdl should be a multiple of nstcalcenergy */
481 check_nst("nstcalcenergy",ir->nstcalcenergy,
482 "nstdhdl",&ir->fepvals->nstdhdl,wi);
483 /* nstexpanded should be a multiple of nstcalcenergy */
484 check_nst("nstcalcenergy",ir->nstcalcenergy,
485 "nstexpanded",&ir->expandedvals->nstexpanded,wi);
487 /* for storing exact averages nstenergy should be
488 * a multiple of nstcalcenergy
490 check_nst("nstcalcenergy",ir->nstcalcenergy,
491 "nstenergy",&ir->nstenergy,wi);
496 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
497 ir->bContinuation && ir->ld_seed != -1) {
498 warning_note(wi,"You are doing a continuation with SD or BD, make sure that ld_seed is different from the previous run (using ld_seed=-1 will ensure this)");
502 if (EI_TPI(ir->eI)) {
503 sprintf(err_buf,"TPI only works with pbc = %s",epbc_names[epbcXYZ]);
504 CHECK(ir->ePBC != epbcXYZ);
505 sprintf(err_buf,"TPI only works with ns = %s",ens_names[ensGRID]);
506 CHECK(ir->ns_type != ensGRID);
507 sprintf(err_buf,"with TPI nstlist should be larger than zero");
508 CHECK(ir->nstlist <= 0);
509 sprintf(err_buf,"TPI does not work with full electrostatics other than PME");
510 CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
514 if ( (opts->nshake > 0) && (opts->bMorse) ) {
516 "Using morse bond-potentials while constraining bonds is useless");
517 warning(wi,warn_buf);
520 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
521 ir->bContinuation && ir->ld_seed != -1) {
522 warning_note(wi,"You are doing a continuation with SD or BD, make sure that ld_seed is different from the previous run (using ld_seed=-1 will ensure this)");
524 /* verify simulated tempering options */
527 gmx_bool bAllTempZero = TRUE;
528 for (i=0;i<fep->n_lambda;i++)
530 sprintf(err_buf,"Entry %d for %s must be between 0 and 1, instead is %g",i,efpt_names[efptTEMPERATURE],fep->all_lambda[efptTEMPERATURE][i]);
531 CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
532 if (fep->all_lambda[efptTEMPERATURE][i] > 0)
534 bAllTempZero = FALSE;
537 sprintf(err_buf,"if simulated tempering is on, temperature-lambdas may not be all zero");
538 CHECK(bAllTempZero==TRUE);
540 sprintf(err_buf,"Simulated tempering is currently only compatible with md-vv");
541 CHECK(ir->eI != eiVV);
543 /* check compatability of the temperature coupling with simulated tempering */
545 if (ir->etc == etcNOSEHOOVER) {
546 sprintf(warn_buf,"Nose-Hoover based temperature control such as [%s] my not be entirelyconsistent with simulated tempering",etcoupl_names[ir->etc]);
547 warning_note(wi,warn_buf);
550 /* check that the temperatures make sense */
552 sprintf(err_buf,"Higher simulated tempering temperature (%g) must be >= than the simulated tempering lower temperature (%g)",ir->simtempvals->simtemp_high,ir->simtempvals->simtemp_low);
553 CHECK(ir->simtempvals->simtemp_high <= ir->simtempvals->simtemp_low);
555 sprintf(err_buf,"Higher simulated tempering temperature (%g) must be >= zero",ir->simtempvals->simtemp_high);
556 CHECK(ir->simtempvals->simtemp_high <= 0);
558 sprintf(err_buf,"Lower simulated tempering temperature (%g) must be >= zero",ir->simtempvals->simtemp_low);
559 CHECK(ir->simtempvals->simtemp_low <= 0);
562 /* verify free energy options */
564 if (ir->efep != efepNO) {
566 sprintf(err_buf,"The soft-core power is %d and can only be 1 or 2",
568 CHECK(fep->sc_alpha!=0 && fep->sc_power!=1 && fep->sc_power!=2);
570 sprintf(err_buf,"The soft-core sc-r-power is %d and can only be 6 or 48",
571 (int)fep->sc_r_power);
572 CHECK(fep->sc_alpha!=0 && fep->sc_r_power!=6.0 && fep->sc_r_power!=48.0);
574 /* check validity of options */
575 if (fep->n_lambda > 0 && ir->rlist < max(ir->rvdw,ir->rcoulomb))
578 "For foreign lambda free energy differences it is assumed that the soft-core interactions have no effect beyond the neighborlist cut-off");
579 warning(wi,warn_buf);
582 sprintf(err_buf,"Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero",fep->delta_lambda);
583 CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
585 sprintf(err_buf,"Can't use postive delta-lambda (%g) with expanded ensemble simulations",fep->delta_lambda);
586 CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
588 sprintf(err_buf,"Free-energy not implemented for Ewald");
589 CHECK(ir->coulombtype==eelEWALD);
591 /* check validty of lambda inputs */
592 if (fep->n_lambda == 0)
594 /* Clear output in case of no states:*/
595 sprintf(err_buf,"init-lambda-state set to %d: no lambda states are defined.",fep->init_fep_state);
596 CHECK((fep->init_fep_state>=0) && (fep->n_lambda==0));
600 sprintf(err_buf,"initial thermodynamic state %d does not exist, only goes to %d",fep->init_fep_state,fep->n_lambda-1);
601 CHECK((fep->init_fep_state >= fep->n_lambda));
604 sprintf(err_buf,"Lambda state must be set, either with init-lambda-state or with init-lambda");
605 CHECK((fep->init_fep_state < 0) && (fep->init_lambda <0));
607 sprintf(err_buf,"init-lambda=%g while init-lambda-state=%d. Lambda state must be set either with init-lambda-state or with init-lambda, but not both",
608 fep->init_lambda, fep->init_fep_state);
609 CHECK((fep->init_fep_state >= 0) && (fep->init_lambda >= 0));
613 if((fep->init_lambda >= 0) && (fep->delta_lambda == 0))
617 for (i=0;i<efptNR;i++)
619 if (fep->separate_dvdl[i])
624 if (n_lambda_terms > 1)
626 sprintf(warn_buf,"If lambda vector states (fep-lambdas, coul-lambdas etc.) are set, don't use init-lambda to set lambda state (except for slow growth). Use init-lambda-state instead.");
627 warning(wi, warn_buf);
630 if (n_lambda_terms < 2 && fep->n_lambda > 0)
633 "init-lambda is deprecated for setting lambda state (except for slow growth). Use init-lambda-state instead.");
637 for (j=0;j<efptNR;j++)
639 for (i=0;i<fep->n_lambda;i++)
641 sprintf(err_buf,"Entry %d for %s must be between 0 and 1, instead is %g",i,efpt_names[j],fep->all_lambda[j][i]);
642 CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
646 if ((fep->sc_alpha>0) && (!fep->bScCoul))
648 for (i=0;i<fep->n_lambda;i++)
650 sprintf(err_buf,"For state %d, vdw-lambdas (%f) is changing with vdw softcore, while coul-lambdas (%f) is nonzero without coulomb softcore: this will lead to crashes, and is not supported.",i,fep->all_lambda[efptVDW][i],
651 fep->all_lambda[efptCOUL][i]);
652 CHECK((fep->sc_alpha>0) &&
653 (((fep->all_lambda[efptCOUL][i] > 0.0) &&
654 (fep->all_lambda[efptCOUL][i] < 1.0)) &&
655 ((fep->all_lambda[efptVDW][i] > 0.0) &&
656 (fep->all_lambda[efptVDW][i] < 1.0))));
660 if ((fep->bScCoul) && (EEL_PME(ir->coulombtype)))
662 sprintf(warn_buf,"With coulomb soft core, the reciprocal space calculation will not necessarily cancel. It may be necessary to decrease the reciprocal space energy, and increase the cutoff radius to get sufficiently close matches to energies with free energy turned off.");
663 warning(wi, warn_buf);
666 /* Free Energy Checks -- In an ideal world, slow growth and FEP would
667 be treated differently, but that's the next step */
669 for (i=0;i<efptNR;i++) {
670 for (j=0;j<fep->n_lambda;j++) {
671 sprintf(err_buf,"%s[%d] must be between 0 and 1",efpt_names[i],j);
672 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
677 if ((ir->bSimTemp) || (ir->efep == efepEXPANDED)) {
679 expand = ir->expandedvals;
681 /* checking equilibration of weights inputs for validity */
683 sprintf(err_buf,"weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal to %s",
684 expand->equil_n_at_lam,elmceq_names[elmceqNUMATLAM]);
685 CHECK((expand->equil_n_at_lam>0) && (expand->elmceq!=elmceqNUMATLAM));
687 sprintf(err_buf,"weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to %s",
688 expand->equil_samples,elmceq_names[elmceqSAMPLES]);
689 CHECK((expand->equil_samples>0) && (expand->elmceq!=elmceqSAMPLES));
691 sprintf(err_buf,"weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
692 expand->equil_steps,elmceq_names[elmceqSTEPS]);
693 CHECK((expand->equil_steps>0) && (expand->elmceq!=elmceqSTEPS));
695 sprintf(err_buf,"weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
696 expand->equil_samples,elmceq_names[elmceqWLDELTA]);
697 CHECK((expand->equil_wl_delta>0) && (expand->elmceq!=elmceqWLDELTA));
699 sprintf(err_buf,"weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
700 expand->equil_ratio,elmceq_names[elmceqRATIO]);
701 CHECK((expand->equil_ratio>0) && (expand->elmceq!=elmceqRATIO));
703 sprintf(err_buf,"weight-equil-number-all-lambda (%d) must be a positive integer if lmc-weights-equil=%s",
704 expand->equil_n_at_lam,elmceq_names[elmceqNUMATLAM]);
705 CHECK((expand->equil_n_at_lam<=0) && (expand->elmceq==elmceqNUMATLAM));
707 sprintf(err_buf,"weight-equil-number-samples (%d) must be a positive integer if lmc-weights-equil=%s",
708 expand->equil_samples,elmceq_names[elmceqSAMPLES]);
709 CHECK((expand->equil_samples<=0) && (expand->elmceq==elmceqSAMPLES));
711 sprintf(err_buf,"weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
712 expand->equil_steps,elmceq_names[elmceqSTEPS]);
713 CHECK((expand->equil_steps<=0) && (expand->elmceq==elmceqSTEPS));
715 sprintf(err_buf,"weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
716 expand->equil_wl_delta,elmceq_names[elmceqWLDELTA]);
717 CHECK((expand->equil_wl_delta<=0) && (expand->elmceq==elmceqWLDELTA));
719 sprintf(err_buf,"weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
720 expand->equil_ratio,elmceq_names[elmceqRATIO]);
721 CHECK((expand->equil_ratio<=0) && (expand->elmceq==elmceqRATIO));
723 sprintf(err_buf,"lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
724 elmceq_names[elmceqWLDELTA],elamstats_names[elamstatsWL],elamstats_names[elamstatsWWL]);
725 CHECK((expand->elmceq==elmceqWLDELTA) && (!EWL(expand->elamstats)));
727 sprintf(err_buf,"lmc-repeats (%d) must be greater than 0",expand->lmc_repeats);
728 CHECK((expand->lmc_repeats <= 0));
729 sprintf(err_buf,"minimum-var-min (%d) must be greater than 0",expand->minvarmin);
730 CHECK((expand->minvarmin <= 0));
731 sprintf(err_buf,"weight-c-range (%d) must be greater or equal to 0",expand->c_range);
732 CHECK((expand->c_range < 0));
733 sprintf(err_buf,"init-lambda-state (%d) must be zero if lmc-forced-nstart (%d)> 0 and lmc-move != 'no'",
734 fep->init_fep_state, expand->lmc_forced_nstart);
735 CHECK((fep->init_fep_state!=0) && (expand->lmc_forced_nstart>0) && (expand->elmcmove!=elmcmoveNO));
736 sprintf(err_buf,"lmc-forced-nstart (%d) must not be negative",expand->lmc_forced_nstart);
737 CHECK((expand->lmc_forced_nstart < 0));
738 sprintf(err_buf,"init-lambda-state (%d) must be in the interval [0,number of lambdas)",fep->init_fep_state);
739 CHECK((fep->init_fep_state < 0) || (fep->init_fep_state >= fep->n_lambda));
741 sprintf(err_buf,"init-wl-delta (%f) must be greater than or equal to 0",expand->init_wl_delta);
742 CHECK((expand->init_wl_delta < 0));
743 sprintf(err_buf,"wl-ratio (%f) must be between 0 and 1",expand->wl_ratio);
744 CHECK((expand->wl_ratio <= 0) || (expand->wl_ratio >= 1));
745 sprintf(err_buf,"wl-scale (%f) must be between 0 and 1",expand->wl_scale);
746 CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
748 /* if there is no temperature control, we need to specify an MC temperature */
749 sprintf(err_buf,"If there is no temperature control, and lmc-mcmove!= 'no',mc_temperature must be set to a positive number");
750 if (expand->nstTij > 0)
752 sprintf(err_buf,"nst-transition-matrix (%d) must be an integer multiple of nstlog (%d)",
753 expand->nstTij,ir->nstlog);
754 CHECK((mod(expand->nstTij,ir->nstlog)!=0));
759 sprintf(err_buf,"walls only work with pbc=%s",epbc_names[epbcXY]);
760 CHECK(ir->nwall && ir->ePBC!=epbcXY);
763 if (ir->ePBC != epbcXYZ && ir->nwall != 2) {
764 if (ir->ePBC == epbcNONE) {
765 if (ir->epc != epcNO) {
766 warning(wi,"Turning off pressure coupling for vacuum system");
770 sprintf(err_buf,"Can not have pressure coupling with pbc=%s",
771 epbc_names[ir->ePBC]);
772 CHECK(ir->epc != epcNO);
774 sprintf(err_buf,"Can not have Ewald with pbc=%s",epbc_names[ir->ePBC]);
775 CHECK(EEL_FULL(ir->coulombtype));
777 sprintf(err_buf,"Can not have dispersion correction with pbc=%s",
778 epbc_names[ir->ePBC]);
779 CHECK(ir->eDispCorr != edispcNO);
782 if (ir->rlist == 0.0) {
783 sprintf(err_buf,"can only have neighborlist cut-off zero (=infinite)\n"
784 "with coulombtype = %s or coulombtype = %s\n"
785 "without periodic boundary conditions (pbc = %s) and\n"
786 "rcoulomb and rvdw set to zero",
787 eel_names[eelCUT],eel_names[eelUSER],epbc_names[epbcNONE]);
788 CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER)) ||
789 (ir->ePBC != epbcNONE) ||
790 (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
792 if (ir->nstlist < 0) {
793 warning_error(wi,"Can not have heuristic neighborlist updates without cut-off");
795 if (ir->nstlist > 0) {
796 warning_note(wi,"Simulating without cut-offs is usually (slightly) faster with nstlist=0, nstype=simple and particle decomposition");
801 if (ir->nstcomm == 0) {
802 ir->comm_mode = ecmNO;
804 if (ir->comm_mode != ecmNO) {
805 if (ir->nstcomm < 0) {
806 warning(wi,"If you want to remove the rotation around the center of mass, you should set comm_mode = Angular instead of setting nstcomm < 0. nstcomm is modified to its absolute value");
807 ir->nstcomm = abs(ir->nstcomm);
810 if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy) {
811 warning_note(wi,"nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy");
812 ir->nstcomm = ir->nstcalcenergy;
815 if (ir->comm_mode == ecmANGULAR) {
816 sprintf(err_buf,"Can not remove the rotation around the center of mass with periodic molecules");
817 CHECK(ir->bPeriodicMols);
818 if (ir->ePBC != epbcNONE)
819 warning(wi,"Removing the rotation around the center of mass in a periodic system (this is not a problem when you have only one molecule).");
823 if (EI_STATE_VELOCITY(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR) {
824 warning_note(wi,"Tumbling and or flying ice-cubes: We are not removing rotation around center of mass in a non-periodic system. You should probably set comm_mode = ANGULAR.");
827 sprintf(err_buf,"Twin-range neighbour searching (NS) with simple NS"
828 " algorithm not implemented");
829 CHECK(((ir->rcoulomb > ir->rlist) || (ir->rvdw > ir->rlist))
830 && (ir->ns_type == ensSIMPLE));
832 /* TEMPERATURE COUPLING */
833 if (ir->etc == etcYES)
835 ir->etc = etcBERENDSEN;
836 warning_note(wi,"Old option for temperature coupling given: "
837 "changing \"yes\" to \"Berendsen\"\n");
840 if ((ir->etc == etcNOSEHOOVER) || (ir->epc == epcMTTK))
842 if (ir->opts.nhchainlength < 1)
844 sprintf(warn_buf,"number of Nose-Hoover chains (currently %d) cannot be less than 1,reset to 1\n",ir->opts.nhchainlength);
845 ir->opts.nhchainlength =1;
846 warning(wi,warn_buf);
849 if (ir->etc==etcNOSEHOOVER && !EI_VV(ir->eI) && ir->opts.nhchainlength > 1)
851 warning_note(wi,"leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1");
852 ir->opts.nhchainlength = 1;
857 ir->opts.nhchainlength = 0;
860 if (ir->eI == eiVVAK) {
861 sprintf(err_buf,"%s implemented primarily for validation, and requires nsttcouple = 1 and nstpcouple = 1.",
863 CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
866 if (ETC_ANDERSEN(ir->etc))
868 sprintf(err_buf,"%s temperature control not supported for integrator %s.",etcoupl_names[ir->etc],ei_names[ir->eI]);
869 CHECK(!(EI_VV(ir->eI)));
871 for (i=0;i<ir->opts.ngtc;i++)
873 sprintf(err_buf,"all tau_t must currently be equal using Andersen temperature control, violated for group %d",i);
874 CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
875 sprintf(err_buf,"all tau_t must be postive using Andersen temperature control, tau_t[%d]=%10.6f",
876 i,ir->opts.tau_t[i]);
877 CHECK(ir->opts.tau_t[i]<0);
879 if (ir->nstcomm > 0 && (ir->etc == etcANDERSEN)) {
880 sprintf(warn_buf,"Center of mass removal not necessary for %s. All velocities of coupled groups are rerandomized periodically, so flying ice cube errors will not occur.",etcoupl_names[ir->etc]);
881 warning_note(wi,warn_buf);
884 sprintf(err_buf,"nstcomm must be 1, not %d for %s, as velocities of atoms in coupled groups are randomized every time step",ir->nstcomm,etcoupl_names[ir->etc]);
885 CHECK(ir->nstcomm > 1 && (ir->etc == etcANDERSEN));
887 for (i=0;i<ir->opts.ngtc;i++)
889 int nsteps = (int)(ir->opts.tau_t[i]/ir->delta_t);
890 sprintf(err_buf,"tau_t/delta_t for group %d for temperature control method %s must be a multiple of nstcomm (%d), as velocities of atoms in coupled groups are randomized every time step. The input tau_t (%8.3f) leads to %d steps per randomization",i,etcoupl_names[ir->etc],ir->nstcomm,ir->opts.tau_t[i],nsteps);
891 CHECK((nsteps % ir->nstcomm) && (ir->etc == etcANDERSENMASSIVE));
894 if (ir->etc == etcBERENDSEN)
896 sprintf(warn_buf,"The %s thermostat does not generate the correct kinetic energy distribution. You might want to consider using the %s thermostat.",
897 ETCOUPLTYPE(ir->etc),ETCOUPLTYPE(etcVRESCALE));
898 warning_note(wi,warn_buf);
901 if ((ir->etc==etcNOSEHOOVER || ETC_ANDERSEN(ir->etc))
902 && ir->epc==epcBERENDSEN)
904 sprintf(warn_buf,"Using Berendsen pressure coupling invalidates the "
905 "true ensemble for the thermostat");
906 warning(wi,warn_buf);
909 /* PRESSURE COUPLING */
910 if (ir->epc == epcISOTROPIC)
912 ir->epc = epcBERENDSEN;
913 warning_note(wi,"Old option for pressure coupling given: "
914 "changing \"Isotropic\" to \"Berendsen\"\n");
917 if (ir->epc != epcNO)
919 dt_pcoupl = ir->nstpcouple*ir->delta_t;
921 sprintf(err_buf,"tau-p must be > 0 instead of %g\n",ir->tau_p);
922 CHECK(ir->tau_p <= 0);
924 if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc))
926 sprintf(warn_buf,"For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
927 EPCOUPLTYPE(ir->epc),ir->tau_p,pcouple_min_integration_steps(ir->epc),dt_pcoupl);
928 warning(wi,warn_buf);
931 sprintf(err_buf,"compressibility must be > 0 when using pressure"
932 " coupling %s\n",EPCOUPLTYPE(ir->epc));
933 CHECK(ir->compress[XX][XX] < 0 || ir->compress[YY][YY] < 0 ||
934 ir->compress[ZZ][ZZ] < 0 ||
935 (trace(ir->compress) == 0 && ir->compress[YY][XX] <= 0 &&
936 ir->compress[ZZ][XX] <= 0 && ir->compress[ZZ][YY] <= 0));
938 if (epcPARRINELLORAHMAN == ir->epc && opts->bGenVel)
941 "You are generating velocities so I am assuming you "
942 "are equilibrating a system. You are using "
943 "%s pressure coupling, but this can be "
944 "unstable for equilibration. If your system crashes, try "
945 "equilibrating first with Berendsen pressure coupling. If "
946 "you are not equilibrating the system, you can probably "
947 "ignore this warning.",
948 epcoupl_names[ir->epc]);
949 warning(wi,warn_buf);
957 if ((ir->epc!=epcBERENDSEN) && (ir->epc!=epcMTTK))
959 warning_error(wi,"for md-vv and md-vv-avek, can only use Berendsen and Martyna-Tuckerman-Tobias-Klein (MTTK) equations for pressure control; MTTK is equivalent to Parrinello-Rahman.");
965 /* More checks are in triple check (grompp.c) */
967 if (ir->coulombtype == eelSWITCH) {
968 sprintf(warn_buf,"coulombtype = %s is only for testing purposes and can lead to serious "
969 "artifacts, advice: use coulombtype = %s",
970 eel_names[ir->coulombtype],
971 eel_names[eelRF_ZERO]);
972 warning(wi,warn_buf);
975 if (ir->epsilon_r!=1 && ir->implicit_solvent==eisGBSA) {
976 sprintf(warn_buf,"epsilon-r = %g with GB implicit solvent, will use this value for inner dielectric",ir->epsilon_r);
977 warning_note(wi,warn_buf);
980 if (EEL_RF(ir->coulombtype) && ir->epsilon_rf==1 && ir->epsilon_r!=1) {
981 sprintf(warn_buf,"epsilon-r = %g and epsilon-rf = 1 with reaction field, proceeding assuming old format and exchanging epsilon-r and epsilon-rf",ir->epsilon_r);
982 warning(wi,warn_buf);
983 ir->epsilon_rf = ir->epsilon_r;
987 if (getenv("GALACTIC_DYNAMICS") == NULL) {
988 sprintf(err_buf,"epsilon-r must be >= 0 instead of %g\n",ir->epsilon_r);
989 CHECK(ir->epsilon_r < 0);
992 if (EEL_RF(ir->coulombtype)) {
993 /* reaction field (at the cut-off) */
995 if (ir->coulombtype == eelRF_ZERO) {
996 sprintf(warn_buf,"With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
997 eel_names[ir->coulombtype]);
998 CHECK(ir->epsilon_rf != 0);
999 ir->epsilon_rf = 0.0;
1002 sprintf(err_buf,"epsilon-rf must be >= epsilon-r");
1003 CHECK((ir->epsilon_rf < ir->epsilon_r && ir->epsilon_rf != 0) ||
1004 (ir->epsilon_r == 0));
1005 if (ir->epsilon_rf == ir->epsilon_r) {
1006 sprintf(warn_buf,"Using epsilon-rf = epsilon-r with %s does not make sense",
1007 eel_names[ir->coulombtype]);
1008 warning(wi,warn_buf);
1011 /* Allow rlist>rcoulomb for tabulated long range stuff. This just
1012 * means the interaction is zero outside rcoulomb, but it helps to
1013 * provide accurate energy conservation.
1015 if (EEL_MIGHT_BE_ZERO_AT_CUTOFF(ir->coulombtype)) {
1016 if (EEL_SWITCHED(ir->coulombtype)) {
1018 "With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the potential modifier options!",
1019 eel_names[ir->coulombtype]);
1020 CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
1022 } else if (ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype)) {
1023 if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE) {
1024 sprintf(err_buf,"With coulombtype = %s, rcoulomb should be >= rlist unless you use a potential modifier",
1025 eel_names[ir->coulombtype]);
1026 CHECK(ir->rlist > ir->rcoulomb);
1030 if(ir->coulombtype==eelSWITCH || ir->coulombtype==eelSHIFT ||
1031 ir->vdwtype==evdwSWITCH || ir->vdwtype==evdwSHIFT)
1034 "The switch/shift interaction settings are just for compatibility; you will get better"
1035 "performance from applying potential modifiers to your interactions!\n");
1036 warning_note(wi,warn_buf);
1039 if (EEL_FULL(ir->coulombtype))
1041 if (ir->coulombtype==eelPMESWITCH || ir->coulombtype==eelPMEUSER ||
1042 ir->coulombtype==eelPMEUSERSWITCH)
1044 sprintf(err_buf,"With coulombtype = %s, rcoulomb must be <= rlist",
1045 eel_names[ir->coulombtype]);
1046 CHECK(ir->rcoulomb > ir->rlist);
1048 else if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1050 if (ir->coulombtype == eelPME || ir->coulombtype == eelP3M_AD)
1053 "With coulombtype = %s (without modifier), rcoulomb must be equal to rlist,\n"
1054 "or rlistlong if nstcalclr=1. For optimal energy conservation,consider using\n"
1055 "a potential modifier.",eel_names[ir->coulombtype]);
1056 if(ir->nstcalclr==1)
1058 CHECK(ir->rcoulomb != ir->rlist && ir->rcoulomb != ir->rlistlong);
1062 CHECK(ir->rcoulomb != ir->rlist);
1068 if (EEL_PME(ir->coulombtype)) {
1069 if (ir->pme_order < 3) {
1070 warning_error(wi,"pme-order can not be smaller than 3");
1074 if (ir->nwall==2 && EEL_FULL(ir->coulombtype)) {
1075 if (ir->ewald_geometry == eewg3D) {
1076 sprintf(warn_buf,"With pbc=%s you should use ewald-geometry=%s",
1077 epbc_names[ir->ePBC],eewg_names[eewg3DC]);
1078 warning(wi,warn_buf);
1080 /* This check avoids extra pbc coding for exclusion corrections */
1081 sprintf(err_buf,"wall-ewald-zfac should be >= 2");
1082 CHECK(ir->wall_ewald_zfac < 2);
1085 if (EVDW_SWITCHED(ir->vdwtype)) {
1086 sprintf(err_buf,"With vdwtype = %s rvdw-switch must be < rvdw. Or, better - use a potential modifier.",
1087 evdw_names[ir->vdwtype]);
1088 CHECK(ir->rvdw_switch >= ir->rvdw);
1089 } else if (ir->vdwtype == evdwCUT) {
1090 if (ir->cutoff_scheme == ecutsGROUP && ir->vdw_modifier == eintmodNONE) {
1091 sprintf(err_buf,"With vdwtype = %s, rvdw must be >= rlist unless you use a potential modifier",evdw_names[ir->vdwtype]);
1092 CHECK(ir->rlist > ir->rvdw);
1095 if (ir->cutoff_scheme == ecutsGROUP)
1097 if (EEL_IS_ZERO_AT_CUTOFF(ir->coulombtype)
1098 && (ir->rlistlong <= ir->rcoulomb))
1100 sprintf(warn_buf,"For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rcoulomb.",
1101 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1102 warning_note(wi,warn_buf);
1104 if (EVDW_SWITCHED(ir->vdwtype) && (ir->rlistlong <= ir->rvdw))
1106 sprintf(warn_buf,"For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rvdw.",
1107 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1108 warning_note(wi,warn_buf);
1112 if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO) {
1113 warning_note(wi,"You have selected user tables with dispersion correction, the dispersion will be corrected to -C6/r^6 beyond rvdw_switch (the tabulated interaction between rvdw_switch and rvdw will not be double counted). Make sure that you really want dispersion correction to -C6/r^6.");
1116 if (ir->nstlist == -1) {
1117 sprintf(err_buf,"With nstlist=-1 rvdw and rcoulomb should be smaller than rlist to account for diffusion and possibly charge-group radii");
1118 CHECK(ir->rvdw >= ir->rlist || ir->rcoulomb >= ir->rlist);
1120 sprintf(err_buf,"nstlist can not be smaller than -1");
1121 CHECK(ir->nstlist < -1);
1123 if (ir->eI == eiLBFGS && (ir->coulombtype==eelCUT || ir->vdwtype==evdwCUT)
1125 warning(wi,"For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
1128 if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0) {
1129 warning(wi,"Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
1132 /* ENERGY CONSERVATION */
1133 if (ir_NVE(ir) && ir->cutoff_scheme == ecutsGROUP)
1135 if (!EVDW_MIGHT_BE_ZERO_AT_CUTOFF(ir->vdwtype) && ir->rvdw > 0 && ir->vdw_modifier == eintmodNONE)
1137 sprintf(warn_buf,"You are using a cut-off for VdW interactions with NVE, for good energy conservation use vdwtype = %s (possibly with DispCorr)",
1138 evdw_names[evdwSHIFT]);
1139 warning_note(wi,warn_buf);
1141 if (!EEL_MIGHT_BE_ZERO_AT_CUTOFF(ir->coulombtype) && ir->rcoulomb > 0 && ir->coulomb_modifier == eintmodNONE)
1143 sprintf(warn_buf,"You are using a cut-off for electrostatics with NVE, for good energy conservation use coulombtype = %s or %s",
1144 eel_names[eelPMESWITCH],eel_names[eelRF_ZERO]);
1145 warning_note(wi,warn_buf);
1149 /* IMPLICIT SOLVENT */
1150 if(ir->coulombtype==eelGB_NOTUSED)
1152 ir->coulombtype=eelCUT;
1153 ir->implicit_solvent=eisGBSA;
1154 fprintf(stderr,"Note: Old option for generalized born electrostatics given:\n"
1155 "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n"
1156 "setting implicit-solvent value to \"GBSA\" in input section.\n");
1159 if(ir->sa_algorithm==esaSTILL)
1161 sprintf(err_buf,"Still SA algorithm not available yet, use %s or %s instead\n",esa_names[esaAPPROX],esa_names[esaNO]);
1162 CHECK(ir->sa_algorithm == esaSTILL);
1165 if(ir->implicit_solvent==eisGBSA)
1167 sprintf(err_buf,"With GBSA implicit solvent, rgbradii must be equal to rlist.");
1168 CHECK(ir->rgbradii != ir->rlist);
1170 if(ir->coulombtype!=eelCUT)
1172 sprintf(err_buf,"With GBSA, coulombtype must be equal to %s\n",eel_names[eelCUT]);
1173 CHECK(ir->coulombtype!=eelCUT);
1175 if(ir->vdwtype!=evdwCUT)
1177 sprintf(err_buf,"With GBSA, vdw-type must be equal to %s\n",evdw_names[evdwCUT]);
1178 CHECK(ir->vdwtype!=evdwCUT);
1180 if(ir->nstgbradii<1)
1182 sprintf(warn_buf,"Using GBSA with nstgbradii<1, setting nstgbradii=1");
1183 warning_note(wi,warn_buf);
1186 if(ir->sa_algorithm==esaNO)
1188 sprintf(warn_buf,"No SA (non-polar) calculation requested together with GB. Are you sure this is what you want?\n");
1189 warning_note(wi,warn_buf);
1191 if(ir->sa_surface_tension<0 && ir->sa_algorithm!=esaNO)
1193 sprintf(warn_buf,"Value of sa_surface_tension is < 0. Changing it to 2.05016 or 2.25936 kJ/nm^2/mol for Still and HCT/OBC respectively\n");
1194 warning_note(wi,warn_buf);
1196 if(ir->gb_algorithm==egbSTILL)
1198 ir->sa_surface_tension = 0.0049 * CAL2JOULE * 100;
1202 ir->sa_surface_tension = 0.0054 * CAL2JOULE * 100;
1205 if(ir->sa_surface_tension==0 && ir->sa_algorithm!=esaNO)
1207 sprintf(err_buf, "Surface tension set to 0 while SA-calculation requested\n");
1208 CHECK(ir->sa_surface_tension==0 && ir->sa_algorithm!=esaNO);
1215 if (ir->cutoff_scheme != ecutsGROUP)
1217 warning_error(wi,"AdresS simulation supports only cutoff-scheme=group");
1221 warning_error(wi,"AdresS simulation supports only stochastic dynamics");
1223 if (ir->epc != epcNO)
1225 warning_error(wi,"AdresS simulation does not support pressure coupling");
1227 if (EEL_FULL(ir->coulombtype))
1229 warning_error(wi,"AdresS simulation does not support long-range electrostatics");
1234 /* count the number of text elemets separated by whitespace in a string.
1235 str = the input string
1236 maxptr = the maximum number of allowed elements
1237 ptr = the output array of pointers to the first character of each element
1238 returns: the number of elements. */
1239 int str_nelem(const char *str,int maxptr,char *ptr[])
1247 while (*copy != '\0') {
1249 gmx_fatal(FARGS,"Too many groups on line: '%s' (max is %d)",
1254 while ((*copy != '\0') && !isspace(*copy))
1256 if (*copy != '\0') {
1268 /* interpret a number of doubles from a string and put them in an array,
1269 after allocating space for them.
1270 str = the input string
1271 n = the (pre-allocated) number of doubles read
1272 r = the output array of doubles. */
1273 static void parse_n_real(char *str,int *n,real **r)
1278 *n = str_nelem(str,MAXPTR,ptr);
1281 for(i=0; i<*n; i++) {
1282 (*r)[i] = strtod(ptr[i],NULL);
1286 static void do_fep_params(t_inputrec *ir, char fep_lambda[][STRLEN],char weights[STRLEN]) {
1288 int i,j,max_n_lambda,nweights,nfep[efptNR];
1289 t_lambda *fep = ir->fepvals;
1290 t_expanded *expand = ir->expandedvals;
1291 real **count_fep_lambdas;
1292 gmx_bool bOneLambda = TRUE;
1294 snew(count_fep_lambdas,efptNR);
1296 /* FEP input processing */
1297 /* first, identify the number of lambda values for each type.
1298 All that are nonzero must have the same number */
1300 for (i=0;i<efptNR;i++)
1302 parse_n_real(fep_lambda[i],&(nfep[i]),&(count_fep_lambdas[i]));
1305 /* now, determine the number of components. All must be either zero, or equal. */
1308 for (i=0;i<efptNR;i++)
1310 if (nfep[i] > max_n_lambda) {
1311 max_n_lambda = nfep[i]; /* here's a nonzero one. All of them
1312 must have the same number if its not zero.*/
1317 for (i=0;i<efptNR;i++)
1321 ir->fepvals->separate_dvdl[i] = FALSE;
1323 else if (nfep[i] == max_n_lambda)
1325 if (i!=efptTEMPERATURE) /* we treat this differently -- not really a reason to compute the derivative with
1326 respect to the temperature currently */
1328 ir->fepvals->separate_dvdl[i] = TRUE;
1333 gmx_fatal(FARGS,"Number of lambdas (%d) for FEP type %s not equal to number of other types (%d)",
1334 nfep[i],efpt_names[i],max_n_lambda);
1337 /* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
1338 ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
1340 /* the number of lambdas is the number we've read in, which is either zero
1341 or the same for all */
1342 fep->n_lambda = max_n_lambda;
1344 /* allocate space for the array of lambda values */
1345 snew(fep->all_lambda,efptNR);
1346 /* if init_lambda is defined, we need to set lambda */
1347 if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
1349 ir->fepvals->separate_dvdl[efptFEP] = TRUE;
1351 /* otherwise allocate the space for all of the lambdas, and transfer the data */
1352 for (i=0;i<efptNR;i++)
1354 snew(fep->all_lambda[i],fep->n_lambda);
1355 if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
1358 for (j=0;j<fep->n_lambda;j++)
1360 fep->all_lambda[i][j] = (double)count_fep_lambdas[i][j];
1362 sfree(count_fep_lambdas[i]);
1365 sfree(count_fep_lambdas);
1367 /* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
1368 bookkeeping -- for now, init_lambda */
1370 if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
1372 for (i=0;i<fep->n_lambda;i++)
1374 fep->all_lambda[efptFEP][i] = fep->init_lambda;
1378 /* check to see if only a single component lambda is defined, and soft core is defined.
1379 In this case, turn on coulomb soft core */
1381 if (max_n_lambda == 0)
1387 for (i=0;i<efptNR;i++)
1389 if ((nfep[i] != 0) && (i!=efptFEP))
1395 if ((bOneLambda) && (fep->sc_alpha > 0))
1397 fep->bScCoul = TRUE;
1400 /* Fill in the others with the efptFEP if they are not explicitly
1401 specified (i.e. nfep[i] == 0). This means if fep is not defined,
1402 they are all zero. */
1404 for (i=0;i<efptNR;i++)
1406 if ((nfep[i] == 0) && (i!=efptFEP))
1408 for (j=0;j<fep->n_lambda;j++)
1410 fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
1416 /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
1417 if (fep->sc_r_power == 48)
1419 if (fep->sc_alpha > 0.1)
1421 gmx_fatal(FARGS,"sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004", fep->sc_alpha);
1425 expand = ir->expandedvals;
1426 /* now read in the weights */
1427 parse_n_real(weights,&nweights,&(expand->init_lambda_weights));
1430 expand->bInit_weights = FALSE;
1431 snew(expand->init_lambda_weights,fep->n_lambda); /* initialize to zero */
1433 else if (nweights != fep->n_lambda)
1435 gmx_fatal(FARGS,"Number of weights (%d) is not equal to number of lambda values (%d)",
1436 nweights,fep->n_lambda);
1440 expand->bInit_weights = TRUE;
1442 if ((expand->nstexpanded < 0) && (ir->efep != efepNO)) {
1443 expand->nstexpanded = fep->nstdhdl;
1444 /* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
1446 if ((expand->nstexpanded < 0) && ir->bSimTemp) {
1447 expand->nstexpanded = 2*(int)(ir->opts.tau_t[0]/ir->delta_t);
1448 /* if you don't specify nstexpanded when doing expanded ensemble simulated tempering, it is set to
1449 2*tau_t just to be careful so it's not to frequent */
1454 static void do_simtemp_params(t_inputrec *ir) {
1456 snew(ir->simtempvals->temperatures,ir->fepvals->n_lambda);
1457 GetSimTemps(ir->fepvals->n_lambda,ir->simtempvals,ir->fepvals->all_lambda[efptTEMPERATURE]);
1462 static void do_wall_params(t_inputrec *ir,
1463 char *wall_atomtype, char *wall_density,
1467 char *names[MAXPTR];
1470 opts->wall_atomtype[0] = NULL;
1471 opts->wall_atomtype[1] = NULL;
1473 ir->wall_atomtype[0] = -1;
1474 ir->wall_atomtype[1] = -1;
1475 ir->wall_density[0] = 0;
1476 ir->wall_density[1] = 0;
1480 nstr = str_nelem(wall_atomtype,MAXPTR,names);
1481 if (nstr != ir->nwall)
1483 gmx_fatal(FARGS,"Expected %d elements for wall_atomtype, found %d",
1486 for(i=0; i<ir->nwall; i++)
1488 opts->wall_atomtype[i] = strdup(names[i]);
1491 if (ir->wall_type == ewt93 || ir->wall_type == ewt104) {
1492 nstr = str_nelem(wall_density,MAXPTR,names);
1493 if (nstr != ir->nwall)
1495 gmx_fatal(FARGS,"Expected %d elements for wall-density, found %d",ir->nwall,nstr);
1497 for(i=0; i<ir->nwall; i++)
1499 sscanf(names[i],"%lf",&dbl);
1502 gmx_fatal(FARGS,"wall-density[%d] = %f\n",i,dbl);
1504 ir->wall_density[i] = dbl;
1510 static void add_wall_energrps(gmx_groups_t *groups,int nwall,t_symtab *symtab)
1517 srenew(groups->grpname,groups->ngrpname+nwall);
1518 grps = &(groups->grps[egcENER]);
1519 srenew(grps->nm_ind,grps->nr+nwall);
1520 for(i=0; i<nwall; i++) {
1521 sprintf(str,"wall%d",i);
1522 groups->grpname[groups->ngrpname] = put_symtab(symtab,str);
1523 grps->nm_ind[grps->nr++] = groups->ngrpname++;
1528 void read_expandedparams(int *ninp_p,t_inpfile **inp_p,
1529 t_expanded *expand,warninp_t wi)
1537 /* read expanded ensemble parameters */
1538 CCTYPE ("expanded ensemble variables");
1539 ITYPE ("nstexpanded",expand->nstexpanded,-1);
1540 EETYPE("lmc-stats", expand->elamstats, elamstats_names);
1541 EETYPE("lmc-move", expand->elmcmove, elmcmove_names);
1542 EETYPE("lmc-weights-equil",expand->elmceq,elmceq_names);
1543 ITYPE ("weight-equil-number-all-lambda",expand->equil_n_at_lam,-1);
1544 ITYPE ("weight-equil-number-samples",expand->equil_samples,-1);
1545 ITYPE ("weight-equil-number-steps",expand->equil_steps,-1);
1546 RTYPE ("weight-equil-wl-delta",expand->equil_wl_delta,-1);
1547 RTYPE ("weight-equil-count-ratio",expand->equil_ratio,-1);
1548 CCTYPE("Seed for Monte Carlo in lambda space");
1549 ITYPE ("lmc-seed",expand->lmc_seed,-1);
1550 RTYPE ("mc-temperature",expand->mc_temp,-1);
1551 ITYPE ("lmc-repeats",expand->lmc_repeats,1);
1552 ITYPE ("lmc-gibbsdelta",expand->gibbsdeltalam,-1);
1553 ITYPE ("lmc-forced-nstart",expand->lmc_forced_nstart,0);
1554 EETYPE("symmetrized-transition-matrix", expand->bSymmetrizedTMatrix, yesno_names);
1555 ITYPE("nst-transition-matrix", expand->nstTij, -1);
1556 ITYPE ("mininum-var-min",expand->minvarmin, 100); /*default is reasonable */
1557 ITYPE ("weight-c-range",expand->c_range, 0); /* default is just C=0 */
1558 RTYPE ("wl-scale",expand->wl_scale,0.8);
1559 RTYPE ("wl-ratio",expand->wl_ratio,0.8);
1560 RTYPE ("init-wl-delta",expand->init_wl_delta,1.0);
1561 EETYPE("wl-oneovert",expand->bWLoneovert,yesno_names);
1569 void get_ir(const char *mdparin,const char *mdparout,
1570 t_inputrec *ir,t_gromppopts *opts,
1574 double dumdub[2][6];
1578 char warn_buf[STRLEN];
1579 t_lambda *fep = ir->fepvals;
1580 t_expanded *expand = ir->expandedvals;
1582 inp = read_inpfile(mdparin, &ninp, NULL, wi);
1584 snew(dumstr[0],STRLEN);
1585 snew(dumstr[1],STRLEN);
1587 /* remove the following deprecated commands */
1590 REM_TYPE("domain-decomposition");
1591 REM_TYPE("andersen-seed");
1593 REM_TYPE("dihre-fc");
1594 REM_TYPE("dihre-tau");
1595 REM_TYPE("nstdihreout");
1596 REM_TYPE("nstcheckpoint");
1598 /* replace the following commands with the clearer new versions*/
1599 REPL_TYPE("unconstrained-start","continuation");
1600 REPL_TYPE("foreign-lambda","fep-lambdas");
1602 CCTYPE ("VARIOUS PREPROCESSING OPTIONS");
1603 CTYPE ("Preprocessor information: use cpp syntax.");
1604 CTYPE ("e.g.: -I/home/joe/doe -I/home/mary/roe");
1605 STYPE ("include", opts->include, NULL);
1606 CTYPE ("e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)");
1607 STYPE ("define", opts->define, NULL);
1609 CCTYPE ("RUN CONTROL PARAMETERS");
1610 EETYPE("integrator", ir->eI, ei_names);
1611 CTYPE ("Start time and timestep in ps");
1612 RTYPE ("tinit", ir->init_t, 0.0);
1613 RTYPE ("dt", ir->delta_t, 0.001);
1614 STEPTYPE ("nsteps", ir->nsteps, 0);
1615 CTYPE ("For exact run continuation or redoing part of a run");
1616 STEPTYPE ("init-step",ir->init_step, 0);
1617 CTYPE ("Part index is updated automatically on checkpointing (keeps files separate)");
1618 ITYPE ("simulation-part", ir->simulation_part, 1);
1619 CTYPE ("mode for center of mass motion removal");
1620 EETYPE("comm-mode", ir->comm_mode, ecm_names);
1621 CTYPE ("number of steps for center of mass motion removal");
1622 ITYPE ("nstcomm", ir->nstcomm, 100);
1623 CTYPE ("group(s) for center of mass motion removal");
1624 STYPE ("comm-grps", vcm, NULL);
1626 CCTYPE ("LANGEVIN DYNAMICS OPTIONS");
1627 CTYPE ("Friction coefficient (amu/ps) and random seed");
1628 RTYPE ("bd-fric", ir->bd_fric, 0.0);
1629 ITYPE ("ld-seed", ir->ld_seed, 1993);
1632 CCTYPE ("ENERGY MINIMIZATION OPTIONS");
1633 CTYPE ("Force tolerance and initial step-size");
1634 RTYPE ("emtol", ir->em_tol, 10.0);
1635 RTYPE ("emstep", ir->em_stepsize,0.01);
1636 CTYPE ("Max number of iterations in relax-shells");
1637 ITYPE ("niter", ir->niter, 20);
1638 CTYPE ("Step size (ps^2) for minimization of flexible constraints");
1639 RTYPE ("fcstep", ir->fc_stepsize, 0);
1640 CTYPE ("Frequency of steepest descents steps when doing CG");
1641 ITYPE ("nstcgsteep", ir->nstcgsteep, 1000);
1642 ITYPE ("nbfgscorr", ir->nbfgscorr, 10);
1644 CCTYPE ("TEST PARTICLE INSERTION OPTIONS");
1645 RTYPE ("rtpi", ir->rtpi, 0.05);
1647 /* Output options */
1648 CCTYPE ("OUTPUT CONTROL OPTIONS");
1649 CTYPE ("Output frequency for coords (x), velocities (v) and forces (f)");
1650 ITYPE ("nstxout", ir->nstxout, 0);
1651 ITYPE ("nstvout", ir->nstvout, 0);
1652 ITYPE ("nstfout", ir->nstfout, 0);
1653 ir->nstcheckpoint = 1000;
1654 CTYPE ("Output frequency for energies to log file and energy file");
1655 ITYPE ("nstlog", ir->nstlog, 1000);
1656 ITYPE ("nstcalcenergy",ir->nstcalcenergy, 100);
1657 ITYPE ("nstenergy", ir->nstenergy, 1000);
1658 CTYPE ("Output frequency and precision for .xtc file");
1659 ITYPE ("nstxtcout", ir->nstxtcout, 0);
1660 RTYPE ("xtc-precision",ir->xtcprec, 1000.0);
1661 CTYPE ("This selects the subset of atoms for the .xtc file. You can");
1662 CTYPE ("select multiple groups. By default all atoms will be written.");
1663 STYPE ("xtc-grps", xtc_grps, NULL);
1664 CTYPE ("Selection of energy groups");
1665 STYPE ("energygrps", energy, NULL);
1667 /* Neighbor searching */
1668 CCTYPE ("NEIGHBORSEARCHING PARAMETERS");
1669 CTYPE ("cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)");
1670 EETYPE("cutoff-scheme", ir->cutoff_scheme, ecutscheme_names);
1671 CTYPE ("nblist update frequency");
1672 ITYPE ("nstlist", ir->nstlist, 10);
1673 CTYPE ("ns algorithm (simple or grid)");
1674 EETYPE("ns-type", ir->ns_type, ens_names);
1675 /* set ndelta to the optimal value of 2 */
1677 CTYPE ("Periodic boundary conditions: xyz, no, xy");
1678 EETYPE("pbc", ir->ePBC, epbc_names);
1679 EETYPE("periodic-molecules", ir->bPeriodicMols, yesno_names);
1680 CTYPE ("Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,");
1681 CTYPE ("a value of -1 means: use rlist");
1682 RTYPE("verlet-buffer-drift", ir->verletbuf_drift, 0.005);
1683 CTYPE ("nblist cut-off");
1684 RTYPE ("rlist", ir->rlist, 1.0);
1685 CTYPE ("long-range cut-off for switched potentials");
1686 RTYPE ("rlistlong", ir->rlistlong, -1);
1687 ITYPE ("nstcalclr", ir->nstcalclr, -1);
1689 /* Electrostatics */
1690 CCTYPE ("OPTIONS FOR ELECTROSTATICS AND VDW");
1691 CTYPE ("Method for doing electrostatics");
1692 EETYPE("coulombtype", ir->coulombtype, eel_names);
1693 EETYPE("coulomb-modifier", ir->coulomb_modifier, eintmod_names);
1694 CTYPE ("cut-off lengths");
1695 RTYPE ("rcoulomb-switch", ir->rcoulomb_switch, 0.0);
1696 RTYPE ("rcoulomb", ir->rcoulomb, 1.0);
1697 CTYPE ("Relative dielectric constant for the medium and the reaction field");
1698 RTYPE ("epsilon-r", ir->epsilon_r, 1.0);
1699 RTYPE ("epsilon-rf", ir->epsilon_rf, 0.0);
1700 CTYPE ("Method for doing Van der Waals");
1701 EETYPE("vdw-type", ir->vdwtype, evdw_names);
1702 EETYPE("vdw-modifier", ir->vdw_modifier, eintmod_names);
1703 CTYPE ("cut-off lengths");
1704 RTYPE ("rvdw-switch", ir->rvdw_switch, 0.0);
1705 RTYPE ("rvdw", ir->rvdw, 1.0);
1706 CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
1707 EETYPE("DispCorr", ir->eDispCorr, edispc_names);
1708 CTYPE ("Extension of the potential lookup tables beyond the cut-off");
1709 RTYPE ("table-extension", ir->tabext, 1.0);
1710 CTYPE ("Separate tables between energy group pairs");
1711 STYPE ("energygrp-table", egptable, NULL);
1712 CTYPE ("Spacing for the PME/PPPM FFT grid");
1713 RTYPE ("fourierspacing", ir->fourier_spacing,0.12);
1714 CTYPE ("FFT grid size, when a value is 0 fourierspacing will be used");
1715 ITYPE ("fourier-nx", ir->nkx, 0);
1716 ITYPE ("fourier-ny", ir->nky, 0);
1717 ITYPE ("fourier-nz", ir->nkz, 0);
1718 CTYPE ("EWALD/PME/PPPM parameters");
1719 ITYPE ("pme-order", ir->pme_order, 4);
1720 RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
1721 EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
1722 RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
1723 EETYPE("optimize-fft",ir->bOptFFT, yesno_names);
1725 CCTYPE("IMPLICIT SOLVENT ALGORITHM");
1726 EETYPE("implicit-solvent", ir->implicit_solvent, eis_names);
1728 CCTYPE ("GENERALIZED BORN ELECTROSTATICS");
1729 CTYPE ("Algorithm for calculating Born radii");
1730 EETYPE("gb-algorithm", ir->gb_algorithm, egb_names);
1731 CTYPE ("Frequency of calculating the Born radii inside rlist");
1732 ITYPE ("nstgbradii", ir->nstgbradii, 1);
1733 CTYPE ("Cutoff for Born radii calculation; the contribution from atoms");
1734 CTYPE ("between rlist and rgbradii is updated every nstlist steps");
1735 RTYPE ("rgbradii", ir->rgbradii, 1.0);
1736 CTYPE ("Dielectric coefficient of the implicit solvent");
1737 RTYPE ("gb-epsilon-solvent",ir->gb_epsilon_solvent, 80.0);
1738 CTYPE ("Salt concentration in M for Generalized Born models");
1739 RTYPE ("gb-saltconc", ir->gb_saltconc, 0.0);
1740 CTYPE ("Scaling factors used in the OBC GB model. Default values are OBC(II)");
1741 RTYPE ("gb-obc-alpha", ir->gb_obc_alpha, 1.0);
1742 RTYPE ("gb-obc-beta", ir->gb_obc_beta, 0.8);
1743 RTYPE ("gb-obc-gamma", ir->gb_obc_gamma, 4.85);
1744 RTYPE ("gb-dielectric-offset", ir->gb_dielectric_offset, 0.009);
1745 EETYPE("sa-algorithm", ir->sa_algorithm, esa_names);
1746 CTYPE ("Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA");
1747 CTYPE ("The value -1 will set default value for Still/HCT/OBC GB-models.");
1748 RTYPE ("sa-surface-tension", ir->sa_surface_tension, -1);
1750 /* Coupling stuff */
1751 CCTYPE ("OPTIONS FOR WEAK COUPLING ALGORITHMS");
1752 CTYPE ("Temperature coupling");
1753 EETYPE("tcoupl", ir->etc, etcoupl_names);
1754 ITYPE ("nsttcouple", ir->nsttcouple, -1);
1755 ITYPE("nh-chain-length", ir->opts.nhchainlength, NHCHAINLENGTH);
1756 EETYPE("print-nose-hoover-chain-variables", ir->bPrintNHChains, yesno_names);
1757 CTYPE ("Groups to couple separately");
1758 STYPE ("tc-grps", tcgrps, NULL);
1759 CTYPE ("Time constant (ps) and reference temperature (K)");
1760 STYPE ("tau-t", tau_t, NULL);
1761 STYPE ("ref-t", ref_t, NULL);
1762 CTYPE ("pressure coupling");
1763 EETYPE("pcoupl", ir->epc, epcoupl_names);
1764 EETYPE("pcoupltype", ir->epct, epcoupltype_names);
1765 ITYPE ("nstpcouple", ir->nstpcouple, -1);
1766 CTYPE ("Time constant (ps), compressibility (1/bar) and reference P (bar)");
1767 RTYPE ("tau-p", ir->tau_p, 1.0);
1768 STYPE ("compressibility", dumstr[0], NULL);
1769 STYPE ("ref-p", dumstr[1], NULL);
1770 CTYPE ("Scaling of reference coordinates, No, All or COM");
1771 EETYPE ("refcoord-scaling",ir->refcoord_scaling,erefscaling_names);
1774 CCTYPE ("OPTIONS FOR QMMM calculations");
1775 EETYPE("QMMM", ir->bQMMM, yesno_names);
1776 CTYPE ("Groups treated Quantum Mechanically");
1777 STYPE ("QMMM-grps", QMMM, NULL);
1778 CTYPE ("QM method");
1779 STYPE("QMmethod", QMmethod, NULL);
1780 CTYPE ("QMMM scheme");
1781 EETYPE("QMMMscheme", ir->QMMMscheme, eQMMMscheme_names);
1782 CTYPE ("QM basisset");
1783 STYPE("QMbasis", QMbasis, NULL);
1784 CTYPE ("QM charge");
1785 STYPE ("QMcharge", QMcharge,NULL);
1786 CTYPE ("QM multiplicity");
1787 STYPE ("QMmult", QMmult,NULL);
1788 CTYPE ("Surface Hopping");
1789 STYPE ("SH", bSH, NULL);
1790 CTYPE ("CAS space options");
1791 STYPE ("CASorbitals", CASorbitals, NULL);
1792 STYPE ("CASelectrons", CASelectrons, NULL);
1793 STYPE ("SAon", SAon, NULL);
1794 STYPE ("SAoff",SAoff,NULL);
1795 STYPE ("SAsteps", SAsteps, NULL);
1796 CTYPE ("Scale factor for MM charges");
1797 RTYPE ("MMChargeScaleFactor", ir->scalefactor, 1.0);
1798 CTYPE ("Optimization of QM subsystem");
1799 STYPE ("bOPT", bOPT, NULL);
1800 STYPE ("bTS", bTS, NULL);
1802 /* Simulated annealing */
1803 CCTYPE("SIMULATED ANNEALING");
1804 CTYPE ("Type of annealing for each temperature group (no/single/periodic)");
1805 STYPE ("annealing", anneal, NULL);
1806 CTYPE ("Number of time points to use for specifying annealing in each group");
1807 STYPE ("annealing-npoints", anneal_npoints, NULL);
1808 CTYPE ("List of times at the annealing points for each group");
1809 STYPE ("annealing-time", anneal_time, NULL);
1810 CTYPE ("Temp. at each annealing point, for each group.");
1811 STYPE ("annealing-temp", anneal_temp, NULL);
1814 CCTYPE ("GENERATE VELOCITIES FOR STARTUP RUN");
1815 EETYPE("gen-vel", opts->bGenVel, yesno_names);
1816 RTYPE ("gen-temp", opts->tempi, 300.0);
1817 ITYPE ("gen-seed", opts->seed, 173529);
1820 CCTYPE ("OPTIONS FOR BONDS");
1821 EETYPE("constraints", opts->nshake, constraints);
1822 CTYPE ("Type of constraint algorithm");
1823 EETYPE("constraint-algorithm", ir->eConstrAlg, econstr_names);
1824 CTYPE ("Do not constrain the start configuration");
1825 EETYPE("continuation", ir->bContinuation, yesno_names);
1826 CTYPE ("Use successive overrelaxation to reduce the number of shake iterations");
1827 EETYPE("Shake-SOR", ir->bShakeSOR, yesno_names);
1828 CTYPE ("Relative tolerance of shake");
1829 RTYPE ("shake-tol", ir->shake_tol, 0.0001);
1830 CTYPE ("Highest order in the expansion of the constraint coupling matrix");
1831 ITYPE ("lincs-order", ir->nProjOrder, 4);
1832 CTYPE ("Number of iterations in the final step of LINCS. 1 is fine for");
1833 CTYPE ("normal simulations, but use 2 to conserve energy in NVE runs.");
1834 CTYPE ("For energy minimization with constraints it should be 4 to 8.");
1835 ITYPE ("lincs-iter", ir->nLincsIter, 1);
1836 CTYPE ("Lincs will write a warning to the stderr if in one step a bond");
1837 CTYPE ("rotates over more degrees than");
1838 RTYPE ("lincs-warnangle", ir->LincsWarnAngle, 30.0);
1839 CTYPE ("Convert harmonic bonds to morse potentials");
1840 EETYPE("morse", opts->bMorse,yesno_names);
1842 /* Energy group exclusions */
1843 CCTYPE ("ENERGY GROUP EXCLUSIONS");
1844 CTYPE ("Pairs of energy groups for which all non-bonded interactions are excluded");
1845 STYPE ("energygrp-excl", egpexcl, NULL);
1849 CTYPE ("Number of walls, type, atom types, densities and box-z scale factor for Ewald");
1850 ITYPE ("nwall", ir->nwall, 0);
1851 EETYPE("wall-type", ir->wall_type, ewt_names);
1852 RTYPE ("wall-r-linpot", ir->wall_r_linpot, -1);
1853 STYPE ("wall-atomtype", wall_atomtype, NULL);
1854 STYPE ("wall-density", wall_density, NULL);
1855 RTYPE ("wall-ewald-zfac", ir->wall_ewald_zfac, 3);
1858 CCTYPE("COM PULLING");
1859 CTYPE("Pull type: no, umbrella, constraint or constant-force");
1860 EETYPE("pull", ir->ePull, epull_names);
1861 if (ir->ePull != epullNO) {
1863 pull_grp = read_pullparams(&ninp,&inp,ir->pull,&opts->pull_start,wi);
1866 /* Enforced rotation */
1867 CCTYPE("ENFORCED ROTATION");
1868 CTYPE("Enforced rotation: No or Yes");
1869 EETYPE("rotation", ir->bRot, yesno_names);
1872 rot_grp = read_rotparams(&ninp,&inp,ir->rot,wi);
1876 CCTYPE("NMR refinement stuff");
1877 CTYPE ("Distance restraints type: No, Simple or Ensemble");
1878 EETYPE("disre", ir->eDisre, edisre_names);
1879 CTYPE ("Force weighting of pairs in one distance restraint: Conservative or Equal");
1880 EETYPE("disre-weighting", ir->eDisreWeighting, edisreweighting_names);
1881 CTYPE ("Use sqrt of the time averaged times the instantaneous violation");
1882 EETYPE("disre-mixed", ir->bDisreMixed, yesno_names);
1883 RTYPE ("disre-fc", ir->dr_fc, 1000.0);
1884 RTYPE ("disre-tau", ir->dr_tau, 0.0);
1885 CTYPE ("Output frequency for pair distances to energy file");
1886 ITYPE ("nstdisreout", ir->nstdisreout, 100);
1887 CTYPE ("Orientation restraints: No or Yes");
1888 EETYPE("orire", opts->bOrire, yesno_names);
1889 CTYPE ("Orientation restraints force constant and tau for time averaging");
1890 RTYPE ("orire-fc", ir->orires_fc, 0.0);
1891 RTYPE ("orire-tau", ir->orires_tau, 0.0);
1892 STYPE ("orire-fitgrp",orirefitgrp, NULL);
1893 CTYPE ("Output frequency for trace(SD) and S to energy file");
1894 ITYPE ("nstorireout", ir->nstorireout, 100);
1896 /* free energy variables */
1897 CCTYPE ("Free energy variables");
1898 EETYPE("free-energy", ir->efep, efep_names);
1899 STYPE ("couple-moltype", couple_moltype, NULL);
1900 EETYPE("couple-lambda0", opts->couple_lam0, couple_lam);
1901 EETYPE("couple-lambda1", opts->couple_lam1, couple_lam);
1902 EETYPE("couple-intramol", opts->bCoupleIntra, yesno_names);
1904 RTYPE ("init-lambda", fep->init_lambda,-1); /* start with -1 so
1906 it was not entered */
1907 ITYPE ("init-lambda-state", fep->init_fep_state,-1);
1908 RTYPE ("delta-lambda",fep->delta_lambda,0.0);
1909 ITYPE ("nstdhdl",fep->nstdhdl, 50);
1910 STYPE ("fep-lambdas", fep_lambda[efptFEP], NULL);
1911 STYPE ("mass-lambdas", fep_lambda[efptMASS], NULL);
1912 STYPE ("coul-lambdas", fep_lambda[efptCOUL], NULL);
1913 STYPE ("vdw-lambdas", fep_lambda[efptVDW], NULL);
1914 STYPE ("bonded-lambdas", fep_lambda[efptBONDED], NULL);
1915 STYPE ("restraint-lambdas", fep_lambda[efptRESTRAINT], NULL);
1916 STYPE ("temperature-lambdas", fep_lambda[efptTEMPERATURE], NULL);
1917 ITYPE ("calc-lambda-neighbors",fep->lambda_neighbors, 1);
1918 STYPE ("init-lambda-weights",lambda_weights,NULL);
1919 EETYPE("dhdl-print-energy", fep->bPrintEnergy, yesno_names);
1920 RTYPE ("sc-alpha",fep->sc_alpha,0.0);
1921 ITYPE ("sc-power",fep->sc_power,1);
1922 RTYPE ("sc-r-power",fep->sc_r_power,6.0);
1923 RTYPE ("sc-sigma",fep->sc_sigma,0.3);
1924 EETYPE("sc-coul",fep->bScCoul,yesno_names);
1925 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
1926 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
1927 EETYPE("separate-dhdl-file", fep->separate_dhdl_file,
1928 separate_dhdl_file_names);
1929 EETYPE("dhdl-derivatives", fep->dhdl_derivatives, dhdl_derivatives_names);
1930 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
1931 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
1933 /* Non-equilibrium MD stuff */
1934 CCTYPE("Non-equilibrium MD stuff");
1935 STYPE ("acc-grps", accgrps, NULL);
1936 STYPE ("accelerate", acc, NULL);
1937 STYPE ("freezegrps", freeze, NULL);
1938 STYPE ("freezedim", frdim, NULL);
1939 RTYPE ("cos-acceleration", ir->cos_accel, 0);
1940 STYPE ("deform", deform, NULL);
1942 /* simulated tempering variables */
1943 CCTYPE("simulated tempering variables");
1944 EETYPE("simulated-tempering",ir->bSimTemp,yesno_names);
1945 EETYPE("simulated-tempering-scaling",ir->simtempvals->eSimTempScale,esimtemp_names);
1946 RTYPE("sim-temp-low",ir->simtempvals->simtemp_low,300.0);
1947 RTYPE("sim-temp-high",ir->simtempvals->simtemp_high,300.0);
1949 /* expanded ensemble variables */
1950 if (ir->efep==efepEXPANDED || ir->bSimTemp)
1952 read_expandedparams(&ninp,&inp,expand,wi);
1955 /* Electric fields */
1956 CCTYPE("Electric fields");
1957 CTYPE ("Format is number of terms (int) and for all terms an amplitude (real)");
1958 CTYPE ("and a phase angle (real)");
1959 STYPE ("E-x", efield_x, NULL);
1960 STYPE ("E-xt", efield_xt, NULL);
1961 STYPE ("E-y", efield_y, NULL);
1962 STYPE ("E-yt", efield_yt, NULL);
1963 STYPE ("E-z", efield_z, NULL);
1964 STYPE ("E-zt", efield_zt, NULL);
1966 /* AdResS defined thingies */
1967 CCTYPE ("AdResS parameters");
1968 EETYPE("adress", ir->bAdress, yesno_names);
1971 read_adressparams(&ninp,&inp,ir->adress,wi);
1974 /* User defined thingies */
1975 CCTYPE ("User defined thingies");
1976 STYPE ("user1-grps", user1, NULL);
1977 STYPE ("user2-grps", user2, NULL);
1978 ITYPE ("userint1", ir->userint1, 0);
1979 ITYPE ("userint2", ir->userint2, 0);
1980 ITYPE ("userint3", ir->userint3, 0);
1981 ITYPE ("userint4", ir->userint4, 0);
1982 RTYPE ("userreal1", ir->userreal1, 0);
1983 RTYPE ("userreal2", ir->userreal2, 0);
1984 RTYPE ("userreal3", ir->userreal3, 0);
1985 RTYPE ("userreal4", ir->userreal4, 0);
1988 write_inpfile(mdparout,ninp,inp,FALSE,wi);
1989 for (i=0; (i<ninp); i++) {
1991 sfree(inp[i].value);
1995 /* Process options if necessary */
1996 for(m=0; m<2; m++) {
1997 for(i=0; i<2*DIM; i++)
2002 if (sscanf(dumstr[m],"%lf",&(dumdub[m][XX]))!=1) {
2003 warning_error(wi,"Pressure coupling not enough values (I need 1)");
2005 dumdub[m][YY]=dumdub[m][ZZ]=dumdub[m][XX];
2007 case epctSEMIISOTROPIC:
2008 case epctSURFACETENSION:
2009 if (sscanf(dumstr[m],"%lf%lf",
2010 &(dumdub[m][XX]),&(dumdub[m][ZZ]))!=2) {
2011 warning_error(wi,"Pressure coupling not enough values (I need 2)");
2013 dumdub[m][YY]=dumdub[m][XX];
2015 case epctANISOTROPIC:
2016 if (sscanf(dumstr[m],"%lf%lf%lf%lf%lf%lf",
2017 &(dumdub[m][XX]),&(dumdub[m][YY]),&(dumdub[m][ZZ]),
2018 &(dumdub[m][3]),&(dumdub[m][4]),&(dumdub[m][5]))!=6) {
2019 warning_error(wi,"Pressure coupling not enough values (I need 6)");
2023 gmx_fatal(FARGS,"Pressure coupling type %s not implemented yet",
2024 epcoupltype_names[ir->epct]);
2028 clear_mat(ir->ref_p);
2029 clear_mat(ir->compress);
2030 for(i=0; i<DIM; i++) {
2031 ir->ref_p[i][i] = dumdub[1][i];
2032 ir->compress[i][i] = dumdub[0][i];
2034 if (ir->epct == epctANISOTROPIC) {
2035 ir->ref_p[XX][YY] = dumdub[1][3];
2036 ir->ref_p[XX][ZZ] = dumdub[1][4];
2037 ir->ref_p[YY][ZZ] = dumdub[1][5];
2038 if (ir->ref_p[XX][YY]!=0 && ir->ref_p[XX][ZZ]!=0 && ir->ref_p[YY][ZZ]!=0) {
2039 warning(wi,"All off-diagonal reference pressures are non-zero. Are you sure you want to apply a threefold shear stress?\n");
2041 ir->compress[XX][YY] = dumdub[0][3];
2042 ir->compress[XX][ZZ] = dumdub[0][4];
2043 ir->compress[YY][ZZ] = dumdub[0][5];
2044 for(i=0; i<DIM; i++) {
2045 for(m=0; m<i; m++) {
2046 ir->ref_p[i][m] = ir->ref_p[m][i];
2047 ir->compress[i][m] = ir->compress[m][i];
2052 if (ir->comm_mode == ecmNO)
2055 opts->couple_moltype = NULL;
2056 if (strlen(couple_moltype) > 0)
2058 if (ir->efep != efepNO)
2060 opts->couple_moltype = strdup(couple_moltype);
2061 if (opts->couple_lam0 == opts->couple_lam1)
2063 warning(wi,"The lambda=0 and lambda=1 states for coupling are identical");
2065 if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE ||
2066 opts->couple_lam1 == ecouplamNONE))
2068 warning(wi,"For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used");
2073 warning(wi,"Can not couple a molecule with free_energy = no");
2076 /* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
2077 if (ir->efep != efepNO) {
2078 if (fep->delta_lambda > 0) {
2079 ir->efep = efepSLOWGROWTH;
2084 fep->bPrintEnergy = TRUE;
2085 /* always print out the energy to dhdl if we are doing expanded ensemble, since we need the total energy
2086 if the temperature is changing. */
2089 if ((ir->efep != efepNO) || ir->bSimTemp)
2091 ir->bExpanded = FALSE;
2092 if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
2094 ir->bExpanded = TRUE;
2096 do_fep_params(ir,fep_lambda,lambda_weights);
2097 if (ir->bSimTemp) { /* done after fep params */
2098 do_simtemp_params(ir);
2103 ir->fepvals->n_lambda = 0;
2106 /* WALL PARAMETERS */
2108 do_wall_params(ir,wall_atomtype,wall_density,opts);
2110 /* ORIENTATION RESTRAINT PARAMETERS */
2112 if (opts->bOrire && str_nelem(orirefitgrp,MAXPTR,NULL)!=1) {
2113 warning_error(wi,"ERROR: Need one orientation restraint fit group\n");
2116 /* DEFORMATION PARAMETERS */
2118 clear_mat(ir->deform);
2123 m = sscanf(deform,"%lf %lf %lf %lf %lf %lf",
2124 &(dumdub[0][0]),&(dumdub[0][1]),&(dumdub[0][2]),
2125 &(dumdub[0][3]),&(dumdub[0][4]),&(dumdub[0][5]));
2128 ir->deform[i][i] = dumdub[0][i];
2130 ir->deform[YY][XX] = dumdub[0][3];
2131 ir->deform[ZZ][XX] = dumdub[0][4];
2132 ir->deform[ZZ][YY] = dumdub[0][5];
2133 if (ir->epc != epcNO) {
2136 if (ir->deform[i][j]!=0 && ir->compress[i][j]!=0) {
2137 warning_error(wi,"A box element has deform set and compressibility > 0");
2141 if (ir->deform[i][j]!=0) {
2142 for(m=j; m<DIM; m++)
2143 if (ir->compress[m][j]!=0) {
2144 sprintf(warn_buf,"An off-diagonal box element has deform set while compressibility > 0 for the same component of another box vector, this might lead to spurious periodicity effects.");
2145 warning(wi,warn_buf);
2154 static int search_QMstring(char *s,int ng,const char *gn[])
2156 /* same as normal search_string, but this one searches QM strings */
2159 for(i=0; (i<ng); i++)
2160 if (gmx_strcasecmp(s,gn[i]) == 0)
2163 gmx_fatal(FARGS,"this QM method or basisset (%s) is not implemented\n!",s);
2167 } /* search_QMstring */
2170 int search_string(char *s,int ng,char *gn[])
2174 for(i=0; (i<ng); i++)
2176 if (gmx_strcasecmp(s,gn[i]) == 0)
2183 "Group %s referenced in the .mdp file was not found in the index file.\n"
2184 "Group names must match either [moleculetype] names or custom index group\n"
2185 "names, in which case you must supply an index file to the '-n' option\n"
2192 static gmx_bool do_numbering(int natoms,gmx_groups_t *groups,int ng,char *ptrs[],
2193 t_blocka *block,char *gnames[],
2194 int gtype,int restnm,
2195 int grptp,gmx_bool bVerbose,
2198 unsigned short *cbuf;
2199 t_grps *grps=&(groups->grps[gtype]);
2200 int i,j,gid,aj,ognr,ntot=0;
2203 char warn_buf[STRLEN];
2207 fprintf(debug,"Starting numbering %d groups of type %d\n",ng,gtype);
2210 title = gtypes[gtype];
2213 /* Mark all id's as not set */
2214 for(i=0; (i<natoms); i++)
2219 snew(grps->nm_ind,ng+1); /* +1 for possible rest group */
2220 for(i=0; (i<ng); i++)
2222 /* Lookup the group name in the block structure */
2223 gid = search_string(ptrs[i],block->nr,gnames);
2224 if ((grptp != egrptpONE) || (i == 0))
2226 grps->nm_ind[grps->nr++]=gid;
2230 fprintf(debug,"Found gid %d for group %s\n",gid,ptrs[i]);
2233 /* Now go over the atoms in the group */
2234 for(j=block->index[gid]; (j<block->index[gid+1]); j++)
2239 /* Range checking */
2240 if ((aj < 0) || (aj >= natoms))
2242 gmx_fatal(FARGS,"Invalid atom number %d in indexfile",aj);
2244 /* Lookup up the old group number */
2248 gmx_fatal(FARGS,"Atom %d in multiple %s groups (%d and %d)",
2249 aj+1,title,ognr+1,i+1);
2253 /* Store the group number in buffer */
2254 if (grptp == egrptpONE)
2267 /* Now check whether we have done all atoms */
2271 if (grptp == egrptpALL)
2273 gmx_fatal(FARGS,"%d atoms are not part of any of the %s groups",
2276 else if (grptp == egrptpPART)
2278 sprintf(warn_buf,"%d atoms are not part of any of the %s groups",
2280 warning_note(wi,warn_buf);
2282 /* Assign all atoms currently unassigned to a rest group */
2283 for(j=0; (j<natoms); j++)
2285 if (cbuf[j] == NOGID)
2291 if (grptp != egrptpPART)
2296 "Making dummy/rest group for %s containing %d elements\n",
2299 /* Add group name "rest" */
2300 grps->nm_ind[grps->nr] = restnm;
2302 /* Assign the rest name to all atoms not currently assigned to a group */
2303 for(j=0; (j<natoms); j++)
2305 if (cbuf[j] == NOGID)
2314 if (grps->nr == 1 && (ntot == 0 || ntot == natoms))
2316 /* All atoms are part of one (or no) group, no index required */
2317 groups->ngrpnr[gtype] = 0;
2318 groups->grpnr[gtype] = NULL;
2322 groups->ngrpnr[gtype] = natoms;
2323 snew(groups->grpnr[gtype],natoms);
2324 for(j=0; (j<natoms); j++)
2326 groups->grpnr[gtype][j] = cbuf[j];
2332 return (bRest && grptp == egrptpPART);
2335 static void calc_nrdf(gmx_mtop_t *mtop,t_inputrec *ir,char **gnames)
2338 gmx_groups_t *groups;
2340 int natoms,ai,aj,i,j,d,g,imin,jmin,nc;
2342 int *nrdf2,*na_vcm,na_tot;
2343 double *nrdf_tc,*nrdf_vcm,nrdf_uc,n_sub=0;
2344 gmx_mtop_atomloop_all_t aloop;
2346 int mb,mol,ftype,as;
2347 gmx_molblock_t *molb;
2348 gmx_moltype_t *molt;
2351 * First calc 3xnr-atoms for each group
2352 * then subtract half a degree of freedom for each constraint
2354 * Only atoms and nuclei contribute to the degrees of freedom...
2359 groups = &mtop->groups;
2360 natoms = mtop->natoms;
2362 /* Allocate one more for a possible rest group */
2363 /* We need to sum degrees of freedom into doubles,
2364 * since floats give too low nrdf's above 3 million atoms.
2366 snew(nrdf_tc,groups->grps[egcTC].nr+1);
2367 snew(nrdf_vcm,groups->grps[egcVCM].nr+1);
2368 snew(na_vcm,groups->grps[egcVCM].nr+1);
2370 for(i=0; i<groups->grps[egcTC].nr; i++)
2372 for(i=0; i<groups->grps[egcVCM].nr+1; i++)
2376 aloop = gmx_mtop_atomloop_all_init(mtop);
2377 while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
2379 if (atom->ptype == eptAtom || atom->ptype == eptNucleus) {
2380 g = ggrpnr(groups,egcFREEZE,i);
2381 /* Double count nrdf for particle i */
2382 for(d=0; d<DIM; d++) {
2383 if (opts->nFreeze[g][d] == 0) {
2387 nrdf_tc [ggrpnr(groups,egcTC ,i)] += 0.5*nrdf2[i];
2388 nrdf_vcm[ggrpnr(groups,egcVCM,i)] += 0.5*nrdf2[i];
2393 for(mb=0; mb<mtop->nmolblock; mb++) {
2394 molb = &mtop->molblock[mb];
2395 molt = &mtop->moltype[molb->type];
2396 atom = molt->atoms.atom;
2397 for(mol=0; mol<molb->nmol; mol++) {
2398 for (ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
2399 ia = molt->ilist[ftype].iatoms;
2400 for(i=0; i<molt->ilist[ftype].nr; ) {
2401 /* Subtract degrees of freedom for the constraints,
2402 * if the particles still have degrees of freedom left.
2403 * If one of the particles is a vsite or a shell, then all
2404 * constraint motion will go there, but since they do not
2405 * contribute to the constraints the degrees of freedom do not
2410 if (((atom[ia[1]].ptype == eptNucleus) ||
2411 (atom[ia[1]].ptype == eptAtom)) &&
2412 ((atom[ia[2]].ptype == eptNucleus) ||
2413 (atom[ia[2]].ptype == eptAtom))) {
2422 imin = min(imin,nrdf2[ai]);
2423 jmin = min(jmin,nrdf2[aj]);
2426 nrdf_tc [ggrpnr(groups,egcTC ,ai)] -= 0.5*imin;
2427 nrdf_tc [ggrpnr(groups,egcTC ,aj)] -= 0.5*jmin;
2428 nrdf_vcm[ggrpnr(groups,egcVCM,ai)] -= 0.5*imin;
2429 nrdf_vcm[ggrpnr(groups,egcVCM,aj)] -= 0.5*jmin;
2431 ia += interaction_function[ftype].nratoms+1;
2432 i += interaction_function[ftype].nratoms+1;
2435 ia = molt->ilist[F_SETTLE].iatoms;
2436 for(i=0; i<molt->ilist[F_SETTLE].nr; ) {
2437 /* Subtract 1 dof from every atom in the SETTLE */
2438 for(j=0; j<3; j++) {
2440 imin = min(2,nrdf2[ai]);
2442 nrdf_tc [ggrpnr(groups,egcTC ,ai)] -= 0.5*imin;
2443 nrdf_vcm[ggrpnr(groups,egcVCM,ai)] -= 0.5*imin;
2448 as += molt->atoms.nr;
2452 if (ir->ePull == epullCONSTRAINT) {
2453 /* Correct nrdf for the COM constraints.
2454 * We correct using the TC and VCM group of the first atom
2455 * in the reference and pull group. If atoms in one pull group
2456 * belong to different TC or VCM groups it is anyhow difficult
2457 * to determine the optimal nrdf assignment.
2460 if (pull->eGeom == epullgPOS) {
2462 for(i=0; i<DIM; i++) {
2469 for(i=0; i<pull->ngrp; i++) {
2471 if (pull->grp[0].nat > 0) {
2472 /* Subtract 1/2 dof from the reference group */
2473 ai = pull->grp[0].ind[0];
2474 if (nrdf_tc[ggrpnr(groups,egcTC,ai)] > 1) {
2475 nrdf_tc [ggrpnr(groups,egcTC ,ai)] -= 0.5;
2476 nrdf_vcm[ggrpnr(groups,egcVCM,ai)] -= 0.5;
2480 /* Subtract 1/2 dof from the pulled group */
2481 ai = pull->grp[1+i].ind[0];
2482 nrdf_tc [ggrpnr(groups,egcTC ,ai)] -= 0.5*imin;
2483 nrdf_vcm[ggrpnr(groups,egcVCM,ai)] -= 0.5*imin;
2484 if (nrdf_tc[ggrpnr(groups,egcTC,ai)] < 0)
2485 gmx_fatal(FARGS,"Center of mass pulling constraints caused the number of degrees of freedom for temperature coupling group %s to be negative",gnames[groups->grps[egcTC].nm_ind[ggrpnr(groups,egcTC,ai)]]);
2489 if (ir->nstcomm != 0) {
2490 /* Subtract 3 from the number of degrees of freedom in each vcm group
2491 * when com translation is removed and 6 when rotation is removed
2494 switch (ir->comm_mode) {
2496 n_sub = ndof_com(ir);
2503 gmx_incons("Checking comm_mode");
2506 for(i=0; i<groups->grps[egcTC].nr; i++) {
2507 /* Count the number of atoms of TC group i for every VCM group */
2508 for(j=0; j<groups->grps[egcVCM].nr+1; j++)
2511 for(ai=0; ai<natoms; ai++)
2512 if (ggrpnr(groups,egcTC,ai) == i) {
2513 na_vcm[ggrpnr(groups,egcVCM,ai)]++;
2516 /* Correct for VCM removal according to the fraction of each VCM
2517 * group present in this TC group.
2519 nrdf_uc = nrdf_tc[i];
2521 fprintf(debug,"T-group[%d] nrdf_uc = %g, n_sub = %g\n",
2525 for(j=0; j<groups->grps[egcVCM].nr+1; j++) {
2526 if (nrdf_vcm[j] > n_sub) {
2527 nrdf_tc[i] += nrdf_uc*((double)na_vcm[j]/(double)na_tot)*
2528 (nrdf_vcm[j] - n_sub)/nrdf_vcm[j];
2531 fprintf(debug," nrdf_vcm[%d] = %g, nrdf = %g\n",
2532 j,nrdf_vcm[j],nrdf_tc[i]);
2537 for(i=0; (i<groups->grps[egcTC].nr); i++) {
2538 opts->nrdf[i] = nrdf_tc[i];
2539 if (opts->nrdf[i] < 0)
2542 "Number of degrees of freedom in T-Coupling group %s is %.2f\n",
2543 gnames[groups->grps[egcTC].nm_ind[i]],opts->nrdf[i]);
2552 static void decode_cos(char *s,t_cosines *cosine,gmx_bool bTime)
2555 char format[STRLEN],f1[STRLEN];
2566 sscanf(t,"%d",&(cosine->n));
2567 if (cosine->n <= 0) {
2570 snew(cosine->a,cosine->n);
2571 snew(cosine->phi,cosine->n);
2573 sprintf(format,"%%*d");
2574 for(i=0; (i<cosine->n); i++) {
2576 strcat(f1,"%lf%lf");
2577 if (sscanf(t,f1,&a,&phi) < 2)
2578 gmx_fatal(FARGS,"Invalid input for electric field shift: '%s'",t);
2581 strcat(format,"%*lf%*lf");
2588 static gmx_bool do_egp_flag(t_inputrec *ir,gmx_groups_t *groups,
2589 const char *option,const char *val,int flag)
2591 /* The maximum number of energy group pairs would be MAXPTR*(MAXPTR+1)/2.
2592 * But since this is much larger than STRLEN, such a line can not be parsed.
2593 * The real maximum is the number of names that fit in a string: STRLEN/2.
2595 #define EGP_MAX (STRLEN/2)
2597 char *names[EGP_MAX];
2601 gnames = groups->grpname;
2603 nelem = str_nelem(val,EGP_MAX,names);
2605 gmx_fatal(FARGS,"The number of groups for %s is odd",option);
2606 nr = groups->grps[egcENER].nr;
2608 for(i=0; i<nelem/2; i++) {
2611 gmx_strcasecmp(names[2*i],*(gnames[groups->grps[egcENER].nm_ind[j]])))
2614 gmx_fatal(FARGS,"%s in %s is not an energy group\n",
2618 gmx_strcasecmp(names[2*i+1],*(gnames[groups->grps[egcENER].nm_ind[k]])))
2621 gmx_fatal(FARGS,"%s in %s is not an energy group\n",
2622 names[2*i+1],option);
2623 if ((j < nr) && (k < nr)) {
2624 ir->opts.egp_flags[nr*j+k] |= flag;
2625 ir->opts.egp_flags[nr*k+j] |= flag;
2633 void do_index(const char* mdparin, const char *ndx,
2636 t_inputrec *ir,rvec *v,
2640 gmx_groups_t *groups;
2644 char warnbuf[STRLEN],**gnames;
2645 int nr,ntcg,ntau_t,nref_t,nacc,nofg,nSA,nSA_points,nSA_time,nSA_temp;
2648 int nacg,nfreeze,nfrdim,nenergy,nvcm,nuser;
2649 char *ptr1[MAXPTR],*ptr2[MAXPTR],*ptr3[MAXPTR];
2652 gmx_bool bExcl,bTable,bSetTCpar,bAnneal,bRest;
2653 int nQMmethod,nQMbasis,nQMcharge,nQMmult,nbSH,nCASorb,nCASelec,
2654 nSAon,nSAoff,nSAsteps,nQMg,nbOPT,nbTS;
2655 char warn_buf[STRLEN];
2658 fprintf(stderr,"processing index file...\n");
2662 snew(grps->index,1);
2664 atoms_all = gmx_mtop_global_atoms(mtop);
2665 analyse(&atoms_all,grps,&gnames,FALSE,TRUE);
2666 free_t_atoms(&atoms_all,FALSE);
2668 grps = init_index(ndx,&gnames);
2671 groups = &mtop->groups;
2672 natoms = mtop->natoms;
2673 symtab = &mtop->symtab;
2675 snew(groups->grpname,grps->nr+1);
2677 for(i=0; (i<grps->nr); i++) {
2678 groups->grpname[i] = put_symtab(symtab,gnames[i]);
2680 groups->grpname[i] = put_symtab(symtab,"rest");
2682 srenew(gnames,grps->nr+1);
2683 gnames[restnm] = *(groups->grpname[i]);
2684 groups->ngrpname = grps->nr+1;
2686 set_warning_line(wi,mdparin,-1);
2688 ntau_t = str_nelem(tau_t,MAXPTR,ptr1);
2689 nref_t = str_nelem(ref_t,MAXPTR,ptr2);
2690 ntcg = str_nelem(tcgrps,MAXPTR,ptr3);
2691 if ((ntau_t != ntcg) || (nref_t != ntcg)) {
2692 gmx_fatal(FARGS,"Invalid T coupling input: %d groups, %d ref-t values and "
2693 "%d tau-t values",ntcg,nref_t,ntau_t);
2696 bSetTCpar = (ir->etc || EI_SD(ir->eI) || ir->eI==eiBD || EI_TPI(ir->eI));
2697 do_numbering(natoms,groups,ntcg,ptr3,grps,gnames,egcTC,
2698 restnm,bSetTCpar ? egrptpALL : egrptpALL_GENREST,bVerbose,wi);
2699 nr = groups->grps[egcTC].nr;
2701 snew(ir->opts.nrdf,nr);
2702 snew(ir->opts.tau_t,nr);
2703 snew(ir->opts.ref_t,nr);
2704 if (ir->eI==eiBD && ir->bd_fric==0) {
2705 fprintf(stderr,"bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
2712 gmx_fatal(FARGS,"Not enough ref-t and tau-t values!");
2716 for(i=0; (i<nr); i++)
2718 ir->opts.tau_t[i] = strtod(ptr1[i],NULL);
2719 if ((ir->eI == eiBD || ir->eI == eiSD2) && ir->opts.tau_t[i] <= 0)
2721 sprintf(warn_buf,"With integrator %s tau-t should be larger than 0",ei_names[ir->eI]);
2722 warning_error(wi,warn_buf);
2725 if (ir->etc != etcVRESCALE && ir->opts.tau_t[i] == 0)
2727 warning_note(wi,"tau-t = -1 is the value to signal that a group should not have temperature coupling. Treating your use of tau-t = 0 as if you used -1.");
2730 if (ir->opts.tau_t[i] >= 0)
2732 tau_min = min(tau_min,ir->opts.tau_t[i]);
2735 if (ir->etc != etcNO && ir->nsttcouple == -1)
2737 ir->nsttcouple = ir_optimal_nsttcouple(ir);
2742 if ((ir->etc==etcNOSEHOOVER) && (ir->epc==epcBERENDSEN)) {
2743 gmx_fatal(FARGS,"Cannot do Nose-Hoover temperature with Berendsen pressure control with md-vv; use either vrescale temperature with berendsen pressure or Nose-Hoover temperature with MTTK pressure");
2745 if ((ir->epc==epcMTTK) && (ir->etc>etcNO))
2747 if (ir->nstpcouple != ir->nsttcouple)
2749 int mincouple = min(ir->nstpcouple,ir->nsttcouple);
2750 ir->nstpcouple = ir->nsttcouple = mincouple;
2751 sprintf(warn_buf,"for current Trotter decomposition methods with vv, nsttcouple and nstpcouple must be equal. Both have been reset to min(nsttcouple,nstpcouple) = %d",mincouple);
2752 warning_note(wi,warn_buf);
2756 /* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
2757 primarily for testing purposes, and does not work with temperature coupling other than 1 */
2759 if (ETC_ANDERSEN(ir->etc)) {
2760 if (ir->nsttcouple != 1) {
2762 sprintf(warn_buf,"Andersen temperature control methods assume nsttcouple = 1; there is no need for larger nsttcouple > 1, since no global parameters are computed. nsttcouple has been reset to 1");
2763 warning_note(wi,warn_buf);
2766 nstcmin = tcouple_min_integration_steps(ir->etc);
2769 if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin)
2771 sprintf(warn_buf,"For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
2772 ETCOUPLTYPE(ir->etc),
2774 ir->nsttcouple*ir->delta_t);
2775 warning(wi,warn_buf);
2778 for(i=0; (i<nr); i++)
2780 ir->opts.ref_t[i] = strtod(ptr2[i],NULL);
2781 if (ir->opts.ref_t[i] < 0)
2783 gmx_fatal(FARGS,"ref-t for group %d negative",i);
2786 /* set the lambda mc temperature to the md integrator temperature (which should be defined
2787 if we are in this conditional) if mc_temp is negative */
2788 if (ir->expandedvals->mc_temp < 0)
2790 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */
2794 /* Simulated annealing for each group. There are nr groups */
2795 nSA = str_nelem(anneal,MAXPTR,ptr1);
2796 if (nSA == 1 && (ptr1[0][0]=='n' || ptr1[0][0]=='N'))
2798 if(nSA>0 && nSA != nr)
2799 gmx_fatal(FARGS,"Not enough annealing values: %d (for %d groups)\n",nSA,nr);
2801 snew(ir->opts.annealing,nr);
2802 snew(ir->opts.anneal_npoints,nr);
2803 snew(ir->opts.anneal_time,nr);
2804 snew(ir->opts.anneal_temp,nr);
2806 ir->opts.annealing[i]=eannNO;
2807 ir->opts.anneal_npoints[i]=0;
2808 ir->opts.anneal_time[i]=NULL;
2809 ir->opts.anneal_temp[i]=NULL;
2814 if(ptr1[i][0]=='n' || ptr1[i][0]=='N') {
2815 ir->opts.annealing[i]=eannNO;
2816 } else if(ptr1[i][0]=='s'|| ptr1[i][0]=='S') {
2817 ir->opts.annealing[i]=eannSINGLE;
2819 } else if(ptr1[i][0]=='p'|| ptr1[i][0]=='P') {
2820 ir->opts.annealing[i]=eannPERIODIC;
2825 /* Read the other fields too */
2826 nSA_points = str_nelem(anneal_npoints,MAXPTR,ptr1);
2828 gmx_fatal(FARGS,"Found %d annealing-npoints values for %d groups\n",nSA_points,nSA);
2829 for(k=0,i=0;i<nr;i++) {
2830 ir->opts.anneal_npoints[i]=strtol(ptr1[i],NULL,10);
2831 if(ir->opts.anneal_npoints[i]==1)
2832 gmx_fatal(FARGS,"Please specify at least a start and an end point for annealing\n");
2833 snew(ir->opts.anneal_time[i],ir->opts.anneal_npoints[i]);
2834 snew(ir->opts.anneal_temp[i],ir->opts.anneal_npoints[i]);
2835 k += ir->opts.anneal_npoints[i];
2838 nSA_time = str_nelem(anneal_time,MAXPTR,ptr1);
2840 gmx_fatal(FARGS,"Found %d annealing-time values, wanter %d\n",nSA_time,k);
2841 nSA_temp = str_nelem(anneal_temp,MAXPTR,ptr2);
2843 gmx_fatal(FARGS,"Found %d annealing-temp values, wanted %d\n",nSA_temp,k);
2845 for(i=0,k=0;i<nr;i++) {
2847 for(j=0;j<ir->opts.anneal_npoints[i];j++) {
2848 ir->opts.anneal_time[i][j]=strtod(ptr1[k],NULL);
2849 ir->opts.anneal_temp[i][j]=strtod(ptr2[k],NULL);
2851 if(ir->opts.anneal_time[i][0] > (ir->init_t+GMX_REAL_EPS))
2852 gmx_fatal(FARGS,"First time point for annealing > init_t.\n");
2855 if(ir->opts.anneal_time[i][j]<ir->opts.anneal_time[i][j-1])
2856 gmx_fatal(FARGS,"Annealing timepoints out of order: t=%f comes after t=%f\n",
2857 ir->opts.anneal_time[i][j],ir->opts.anneal_time[i][j-1]);
2859 if(ir->opts.anneal_temp[i][j]<0)
2860 gmx_fatal(FARGS,"Found negative temperature in annealing: %f\n",ir->opts.anneal_temp[i][j]);
2864 /* Print out some summary information, to make sure we got it right */
2865 for(i=0,k=0;i<nr;i++) {
2866 if(ir->opts.annealing[i]!=eannNO) {
2867 j = groups->grps[egcTC].nm_ind[i];
2868 fprintf(stderr,"Simulated annealing for group %s: %s, %d timepoints\n",
2869 *(groups->grpname[j]),eann_names[ir->opts.annealing[i]],
2870 ir->opts.anneal_npoints[i]);
2871 fprintf(stderr,"Time (ps) Temperature (K)\n");
2872 /* All terms except the last one */
2873 for(j=0;j<(ir->opts.anneal_npoints[i]-1);j++)
2874 fprintf(stderr,"%9.1f %5.1f\n",ir->opts.anneal_time[i][j],ir->opts.anneal_temp[i][j]);
2876 /* Finally the last one */
2877 j = ir->opts.anneal_npoints[i]-1;
2878 if(ir->opts.annealing[i]==eannSINGLE)
2879 fprintf(stderr,"%9.1f- %5.1f\n",ir->opts.anneal_time[i][j],ir->opts.anneal_temp[i][j]);
2881 fprintf(stderr,"%9.1f %5.1f\n",ir->opts.anneal_time[i][j],ir->opts.anneal_temp[i][j]);
2882 if(fabs(ir->opts.anneal_temp[i][j]-ir->opts.anneal_temp[i][0])>GMX_REAL_EPS)
2883 warning_note(wi,"There is a temperature jump when your annealing loops back.\n");
2891 if (ir->ePull != epullNO) {
2892 make_pull_groups(ir->pull,pull_grp,grps,gnames);
2896 make_rotation_groups(ir->rot,rot_grp,grps,gnames);
2899 nacc = str_nelem(acc,MAXPTR,ptr1);
2900 nacg = str_nelem(accgrps,MAXPTR,ptr2);
2901 if (nacg*DIM != nacc)
2902 gmx_fatal(FARGS,"Invalid Acceleration input: %d groups and %d acc. values",
2904 do_numbering(natoms,groups,nacg,ptr2,grps,gnames,egcACC,
2905 restnm,egrptpALL_GENREST,bVerbose,wi);
2906 nr = groups->grps[egcACC].nr;
2907 snew(ir->opts.acc,nr);
2910 for(i=k=0; (i<nacg); i++)
2911 for(j=0; (j<DIM); j++,k++)
2912 ir->opts.acc[i][j]=strtod(ptr1[k],NULL);
2914 for(j=0; (j<DIM); j++)
2915 ir->opts.acc[i][j]=0;
2917 nfrdim = str_nelem(frdim,MAXPTR,ptr1);
2918 nfreeze = str_nelem(freeze,MAXPTR,ptr2);
2919 if (nfrdim != DIM*nfreeze)
2920 gmx_fatal(FARGS,"Invalid Freezing input: %d groups and %d freeze values",
2922 do_numbering(natoms,groups,nfreeze,ptr2,grps,gnames,egcFREEZE,
2923 restnm,egrptpALL_GENREST,bVerbose,wi);
2924 nr = groups->grps[egcFREEZE].nr;
2926 snew(ir->opts.nFreeze,nr);
2927 for(i=k=0; (i<nfreeze); i++)
2928 for(j=0; (j<DIM); j++,k++) {
2929 ir->opts.nFreeze[i][j]=(gmx_strncasecmp(ptr1[k],"Y",1)==0);
2930 if (!ir->opts.nFreeze[i][j]) {
2931 if (gmx_strncasecmp(ptr1[k],"N",1) != 0) {
2932 sprintf(warnbuf,"Please use Y(ES) or N(O) for freezedim only "
2933 "(not %s)", ptr1[k]);
2934 warning(wi,warn_buf);
2939 for(j=0; (j<DIM); j++)
2940 ir->opts.nFreeze[i][j]=0;
2942 nenergy=str_nelem(energy,MAXPTR,ptr1);
2943 do_numbering(natoms,groups,nenergy,ptr1,grps,gnames,egcENER,
2944 restnm,egrptpALL_GENREST,bVerbose,wi);
2945 add_wall_energrps(groups,ir->nwall,symtab);
2946 ir->opts.ngener = groups->grps[egcENER].nr;
2947 nvcm=str_nelem(vcm,MAXPTR,ptr1);
2949 do_numbering(natoms,groups,nvcm,ptr1,grps,gnames,egcVCM,
2950 restnm,nvcm==0 ? egrptpALL_GENREST : egrptpPART,bVerbose,wi);
2952 warning(wi,"Some atoms are not part of any center of mass motion removal group.\n"
2953 "This may lead to artifacts.\n"
2954 "In most cases one should use one group for the whole system.");
2957 /* Now we have filled the freeze struct, so we can calculate NRDF */
2958 calc_nrdf(mtop,ir,gnames);
2963 /* Must check per group! */
2964 for(i=0; (i<ir->opts.ngtc); i++)
2965 ntot += ir->opts.nrdf[i];
2966 if (ntot != (DIM*natoms)) {
2967 fac = sqrt(ntot/(DIM*natoms));
2969 fprintf(stderr,"Scaling velocities by a factor of %.3f to account for constraints\n"
2970 "and removal of center of mass motion\n",fac);
2971 for(i=0; (i<natoms); i++)
2972 svmul(fac,v[i],v[i]);
2976 nuser=str_nelem(user1,MAXPTR,ptr1);
2977 do_numbering(natoms,groups,nuser,ptr1,grps,gnames,egcUser1,
2978 restnm,egrptpALL_GENREST,bVerbose,wi);
2979 nuser=str_nelem(user2,MAXPTR,ptr1);
2980 do_numbering(natoms,groups,nuser,ptr1,grps,gnames,egcUser2,
2981 restnm,egrptpALL_GENREST,bVerbose,wi);
2982 nuser=str_nelem(xtc_grps,MAXPTR,ptr1);
2983 do_numbering(natoms,groups,nuser,ptr1,grps,gnames,egcXTC,
2984 restnm,egrptpONE,bVerbose,wi);
2985 nofg = str_nelem(orirefitgrp,MAXPTR,ptr1);
2986 do_numbering(natoms,groups,nofg,ptr1,grps,gnames,egcORFIT,
2987 restnm,egrptpALL_GENREST,bVerbose,wi);
2989 /* QMMM input processing */
2990 nQMg = str_nelem(QMMM,MAXPTR,ptr1);
2991 nQMmethod = str_nelem(QMmethod,MAXPTR,ptr2);
2992 nQMbasis = str_nelem(QMbasis,MAXPTR,ptr3);
2993 if((nQMmethod != nQMg)||(nQMbasis != nQMg)){
2994 gmx_fatal(FARGS,"Invalid QMMM input: %d groups %d basissets"
2995 " and %d methods\n",nQMg,nQMbasis,nQMmethod);
2997 /* group rest, if any, is always MM! */
2998 do_numbering(natoms,groups,nQMg,ptr1,grps,gnames,egcQMMM,
2999 restnm,egrptpALL_GENREST,bVerbose,wi);
3000 nr = nQMg; /*atoms->grps[egcQMMM].nr;*/
3001 ir->opts.ngQM = nQMg;
3002 snew(ir->opts.QMmethod,nr);
3003 snew(ir->opts.QMbasis,nr);
3005 /* input consists of strings: RHF CASSCF PM3 .. These need to be
3006 * converted to the corresponding enum in names.c
3008 ir->opts.QMmethod[i] = search_QMstring(ptr2[i],eQMmethodNR,
3010 ir->opts.QMbasis[i] = search_QMstring(ptr3[i],eQMbasisNR,
3014 nQMmult = str_nelem(QMmult,MAXPTR,ptr1);
3015 nQMcharge = str_nelem(QMcharge,MAXPTR,ptr2);
3016 nbSH = str_nelem(bSH,MAXPTR,ptr3);
3017 snew(ir->opts.QMmult,nr);
3018 snew(ir->opts.QMcharge,nr);
3019 snew(ir->opts.bSH,nr);
3022 ir->opts.QMmult[i] = strtol(ptr1[i],NULL,10);
3023 ir->opts.QMcharge[i] = strtol(ptr2[i],NULL,10);
3024 ir->opts.bSH[i] = (gmx_strncasecmp(ptr3[i],"Y",1)==0);
3027 nCASelec = str_nelem(CASelectrons,MAXPTR,ptr1);
3028 nCASorb = str_nelem(CASorbitals,MAXPTR,ptr2);
3029 snew(ir->opts.CASelectrons,nr);
3030 snew(ir->opts.CASorbitals,nr);
3032 ir->opts.CASelectrons[i]= strtol(ptr1[i],NULL,10);
3033 ir->opts.CASorbitals[i] = strtol(ptr2[i],NULL,10);
3035 /* special optimization options */
3037 nbOPT = str_nelem(bOPT,MAXPTR,ptr1);
3038 nbTS = str_nelem(bTS,MAXPTR,ptr2);
3039 snew(ir->opts.bOPT,nr);
3040 snew(ir->opts.bTS,nr);
3042 ir->opts.bOPT[i] = (gmx_strncasecmp(ptr1[i],"Y",1)==0);
3043 ir->opts.bTS[i] = (gmx_strncasecmp(ptr2[i],"Y",1)==0);
3045 nSAon = str_nelem(SAon,MAXPTR,ptr1);
3046 nSAoff = str_nelem(SAoff,MAXPTR,ptr2);
3047 nSAsteps = str_nelem(SAsteps,MAXPTR,ptr3);
3048 snew(ir->opts.SAon,nr);
3049 snew(ir->opts.SAoff,nr);
3050 snew(ir->opts.SAsteps,nr);
3053 ir->opts.SAon[i] = strtod(ptr1[i],NULL);
3054 ir->opts.SAoff[i] = strtod(ptr2[i],NULL);
3055 ir->opts.SAsteps[i] = strtol(ptr3[i],NULL,10);
3057 /* end of QMMM input */
3060 for(i=0; (i<egcNR); i++) {
3061 fprintf(stderr,"%-16s has %d element(s):",gtypes[i],groups->grps[i].nr);
3062 for(j=0; (j<groups->grps[i].nr); j++)
3063 fprintf(stderr," %s",*(groups->grpname[groups->grps[i].nm_ind[j]]));
3064 fprintf(stderr,"\n");
3067 nr = groups->grps[egcENER].nr;
3068 snew(ir->opts.egp_flags,nr*nr);
3070 bExcl = do_egp_flag(ir,groups,"energygrp-excl",egpexcl,EGP_EXCL);
3071 if (bExcl && ir->cutoff_scheme == ecutsVERLET)
3073 warning_error(wi,"Energy group exclusions are not (yet) implemented for the Verlet scheme");
3075 if (bExcl && EEL_FULL(ir->coulombtype))
3076 warning(wi,"Can not exclude the lattice Coulomb energy between energy groups");
3078 bTable = do_egp_flag(ir,groups,"energygrp-table",egptable,EGP_TABLE);
3079 if (bTable && !(ir->vdwtype == evdwUSER) &&
3080 !(ir->coulombtype == eelUSER) && !(ir->coulombtype == eelPMEUSER) &&
3081 !(ir->coulombtype == eelPMEUSERSWITCH))
3082 gmx_fatal(FARGS,"Can only have energy group pair tables in combination with user tables for VdW and/or Coulomb");
3084 decode_cos(efield_x,&(ir->ex[XX]),FALSE);
3085 decode_cos(efield_xt,&(ir->et[XX]),TRUE);
3086 decode_cos(efield_y,&(ir->ex[YY]),FALSE);
3087 decode_cos(efield_yt,&(ir->et[YY]),TRUE);
3088 decode_cos(efield_z,&(ir->ex[ZZ]),FALSE);
3089 decode_cos(efield_zt,&(ir->et[ZZ]),TRUE);
3092 do_adress_index(ir->adress,groups,gnames,&(ir->opts),wi);
3094 for(i=0; (i<grps->nr); i++)
3104 static void check_disre(gmx_mtop_t *mtop)
3106 gmx_ffparams_t *ffparams;
3107 t_functype *functype;
3109 int i,ndouble,ftype;
3110 int label,old_label;
3112 if (gmx_mtop_ftype_count(mtop,F_DISRES) > 0) {
3113 ffparams = &mtop->ffparams;
3114 functype = ffparams->functype;
3115 ip = ffparams->iparams;
3118 for(i=0; i<ffparams->ntypes; i++) {
3119 ftype = functype[i];
3120 if (ftype == F_DISRES) {
3121 label = ip[i].disres.label;
3122 if (label == old_label) {
3123 fprintf(stderr,"Distance restraint index %d occurs twice\n",label);
3130 gmx_fatal(FARGS,"Found %d double distance restraint indices,\n"
3131 "probably the parameters for multiple pairs in one restraint "
3132 "are not identical\n",ndouble);
3136 static gmx_bool absolute_reference(t_inputrec *ir,gmx_mtop_t *sys,
3137 gmx_bool posres_only,
3141 gmx_mtop_ilistloop_t iloop;
3151 for(d=0; d<DIM; d++)
3153 AbsRef[d] = (d < ndof_com(ir) ? 0 : 1);
3155 /* Check for freeze groups */
3156 for(g=0; g<ir->opts.ngfrz; g++)
3158 for(d=0; d<DIM; d++)
3160 if (ir->opts.nFreeze[g][d] != 0)
3168 /* Check for position restraints */
3169 iloop = gmx_mtop_ilistloop_init(sys);
3170 while (gmx_mtop_ilistloop_next(iloop,&ilist,&nmol))
3173 (AbsRef[XX] == 0 || AbsRef[YY] == 0 || AbsRef[ZZ] == 0))
3175 for(i=0; i<ilist[F_POSRES].nr; i+=2)
3177 pr = &sys->ffparams.iparams[ilist[F_POSRES].iatoms[i]];
3178 for(d=0; d<DIM; d++)
3180 if (pr->posres.fcA[d] != 0)
3189 return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
3192 void triple_check(const char *mdparin,t_inputrec *ir,gmx_mtop_t *sys,
3196 int i,m,g,nmol,npct;
3197 gmx_bool bCharge,bAcc;
3198 real gdt_max,*mgrp,mt;
3200 gmx_mtop_atomloop_block_t aloopb;
3201 gmx_mtop_atomloop_all_t aloop;
3204 char warn_buf[STRLEN];
3206 set_warning_line(wi,mdparin,-1);
3208 if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD &&
3209 ir->comm_mode == ecmNO &&
3210 !(absolute_reference(ir,sys,FALSE,AbsRef) || ir->nsteps <= 10)) {
3211 warning(wi,"You are not using center of mass motion removal (mdp option comm-mode), numerical rounding errors can lead to build up of kinetic energy of the center of mass");
3214 /* Check for pressure coupling with absolute position restraints */
3215 if (ir->epc != epcNO && ir->refcoord_scaling == erscNO)
3217 absolute_reference(ir,sys,TRUE,AbsRef);
3219 for(m=0; m<DIM; m++)
3221 if (AbsRef[m] && norm2(ir->compress[m]) > 0)
3223 warning(wi,"You are using pressure coupling with absolute position restraints, this will give artifacts. Use the refcoord_scaling option.");
3231 aloopb = gmx_mtop_atomloop_block_init(sys);
3232 while (gmx_mtop_atomloop_block_next(aloopb,&atom,&nmol)) {
3233 if (atom->q != 0 || atom->qB != 0) {
3239 if (EEL_FULL(ir->coulombtype)) {
3241 "You are using full electrostatics treatment %s for a system without charges.\n"
3242 "This costs a lot of performance for just processing zeros, consider using %s instead.\n",
3243 EELTYPE(ir->coulombtype),EELTYPE(eelCUT));
3244 warning(wi,err_buf);
3247 if (ir->coulombtype == eelCUT && ir->rcoulomb > 0 && !ir->implicit_solvent) {
3249 "You are using a plain Coulomb cut-off, which might produce artifacts.\n"
3250 "You might want to consider using %s electrostatics.\n",
3252 warning_note(wi,err_buf);
3256 /* Generalized reaction field */
3257 if (ir->opts.ngtc == 0) {
3258 sprintf(err_buf,"No temperature coupling while using coulombtype %s",
3260 CHECK(ir->coulombtype == eelGRF);
3263 sprintf(err_buf,"When using coulombtype = %s"
3264 " ref-t for temperature coupling should be > 0",
3266 CHECK((ir->coulombtype == eelGRF) && (ir->opts.ref_t[0] <= 0));
3269 if (ir->eI == eiSD1 &&
3270 (gmx_mtop_ftype_count(sys,F_CONSTR) > 0 ||
3271 gmx_mtop_ftype_count(sys,F_SETTLE) > 0))
3273 sprintf(warn_buf,"With constraints integrator %s is less accurate, consider using %s instead",ei_names[ir->eI],ei_names[eiSD2]);
3274 warning_note(wi,warn_buf);
3278 for(i=0; (i<sys->groups.grps[egcACC].nr); i++) {
3279 for(m=0; (m<DIM); m++) {
3280 if (fabs(ir->opts.acc[i][m]) > 1e-6) {
3287 snew(mgrp,sys->groups.grps[egcACC].nr);
3288 aloop = gmx_mtop_atomloop_all_init(sys);
3289 while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
3290 mgrp[ggrpnr(&sys->groups,egcACC,i)] += atom->m;
3293 for(i=0; (i<sys->groups.grps[egcACC].nr); i++) {
3294 for(m=0; (m<DIM); m++)
3295 acc[m] += ir->opts.acc[i][m]*mgrp[i];
3298 for(m=0; (m<DIM); m++) {
3299 if (fabs(acc[m]) > 1e-6) {
3300 const char *dim[DIM] = { "X", "Y", "Z" };
3302 "Net Acceleration in %s direction, will %s be corrected\n",
3303 dim[m],ir->nstcomm != 0 ? "" : "not");
3304 if (ir->nstcomm != 0 && m < ndof_com(ir)) {
3306 for (i=0; (i<sys->groups.grps[egcACC].nr); i++)
3307 ir->opts.acc[i][m] -= acc[m];
3314 if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0 &&
3315 !gmx_within_tol(sys->ffparams.reppow,12.0,10*GMX_DOUBLE_EPS)) {
3316 gmx_fatal(FARGS,"Soft-core interactions are only supported with VdW repulsion power 12");
3319 if (ir->ePull != epullNO) {
3320 if (ir->pull->grp[0].nat == 0) {
3321 absolute_reference(ir,sys,FALSE,AbsRef);
3322 for(m=0; m<DIM; m++) {
3323 if (ir->pull->dim[m] && !AbsRef[m]) {
3324 warning(wi,"You are using an absolute reference for pulling, but the rest of the system does not have an absolute reference. This will lead to artifacts.");
3330 if (ir->pull->eGeom == epullgDIRPBC) {
3331 for(i=0; i<3; i++) {
3332 for(m=0; m<=i; m++) {
3333 if ((ir->epc != epcNO && ir->compress[i][m] != 0) ||
3334 ir->deform[i][m] != 0) {
3335 for(g=1; g<ir->pull->ngrp; g++) {
3336 if (ir->pull->grp[g].vec[m] != 0) {
3337 gmx_fatal(FARGS,"Can not have dynamic box while using pull geometry '%s' (dim %c)",EPULLGEOM(ir->pull->eGeom),'x'+m);
3349 void double_check(t_inputrec *ir,matrix box,gmx_bool bConstr,warninp_t wi)
3353 char warn_buf[STRLEN];
3356 ptr = check_box(ir->ePBC,box);
3358 warning_error(wi,ptr);
3361 if (bConstr && ir->eConstrAlg == econtSHAKE) {
3362 if (ir->shake_tol <= 0.0) {
3363 sprintf(warn_buf,"ERROR: shake-tol must be > 0 instead of %g\n",
3365 warning_error(wi,warn_buf);
3368 if (IR_TWINRANGE(*ir) && ir->nstlist > 1) {
3369 sprintf(warn_buf,"With twin-range cut-off's and SHAKE the virial and the pressure are incorrect.");
3370 if (ir->epc == epcNO) {
3371 warning(wi,warn_buf);
3373 warning_error(wi,warn_buf);
3378 if( (ir->eConstrAlg == econtLINCS) && bConstr) {
3379 /* If we have Lincs constraints: */
3380 if(ir->eI==eiMD && ir->etc==etcNO &&
3381 ir->eConstrAlg==econtLINCS && ir->nLincsIter==1) {
3382 sprintf(warn_buf,"For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
3383 warning_note(wi,warn_buf);
3386 if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder<8)) {
3387 sprintf(warn_buf,"For accurate %s with LINCS constraints, lincs-order should be 8 or more.",ei_names[ir->eI]);
3388 warning_note(wi,warn_buf);
3390 if (ir->epc==epcMTTK) {
3391 warning_error(wi,"MTTK not compatible with lincs -- use shake instead.");
3395 if (ir->LincsWarnAngle > 90.0) {
3396 sprintf(warn_buf,"lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");
3397 warning(wi,warn_buf);
3398 ir->LincsWarnAngle = 90.0;
3401 if (ir->ePBC != epbcNONE) {
3402 if (ir->nstlist == 0) {
3403 warning(wi,"With nstlist=0 atoms are only put into the box at step 0, therefore drifting atoms might cause the simulation to crash.");
3405 bTWIN = (ir->rlistlong > ir->rlist);
3406 if (ir->ns_type == ensGRID) {
3407 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC,box)) {
3408 sprintf(warn_buf,"ERROR: The cut-off length is longer than half the shortest box vector or longer than the smallest box diagonal element. Increase the box size or decrease %s.\n",
3409 bTWIN ? (ir->rcoulomb==ir->rlistlong ? "rcoulomb" : "rvdw"):"rlist");
3410 warning_error(wi,warn_buf);
3413 min_size = min(box[XX][XX],min(box[YY][YY],box[ZZ][ZZ]));
3414 if (2*ir->rlistlong >= min_size) {
3415 sprintf(warn_buf,"ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist.");
3416 warning_error(wi,warn_buf);
3418 fprintf(stderr,"Grid search might allow larger cut-off's than simple search with triclinic boxes.");
3424 void check_chargegroup_radii(const gmx_mtop_t *mtop,const t_inputrec *ir,
3428 real rvdw1,rvdw2,rcoul1,rcoul2;
3429 char warn_buf[STRLEN];
3431 calc_chargegroup_radii(mtop,x,&rvdw1,&rvdw2,&rcoul1,&rcoul2);
3435 printf("Largest charge group radii for Van der Waals: %5.3f, %5.3f nm\n",
3440 printf("Largest charge group radii for Coulomb: %5.3f, %5.3f nm\n",
3446 if (rvdw1 + rvdw2 > ir->rlist ||
3447 rcoul1 + rcoul2 > ir->rlist)
3449 sprintf(warn_buf,"The sum of the two largest charge group radii (%f) is larger than rlist (%f)\n",max(rvdw1+rvdw2,rcoul1+rcoul2),ir->rlist);
3450 warning(wi,warn_buf);
3454 /* Here we do not use the zero at cut-off macro,
3455 * since user defined interactions might purposely
3456 * not be zero at the cut-off.
3458 if (EVDW_IS_ZERO_AT_CUTOFF(ir->vdwtype) &&
3459 rvdw1 + rvdw2 > ir->rlist - ir->rvdw)
3461 sprintf(warn_buf,"The sum of the two largest charge group radii (%f) is larger than rlist (%f) - rvdw (%f)\n",
3463 ir->rlist,ir->rvdw);
3466 warning(wi,warn_buf);
3470 warning_note(wi,warn_buf);
3473 if (EEL_IS_ZERO_AT_CUTOFF(ir->coulombtype) &&
3474 rcoul1 + rcoul2 > ir->rlistlong - ir->rcoulomb)
3476 sprintf(warn_buf,"The sum of the two largest charge group radii (%f) is larger than %s (%f) - rcoulomb (%f)\n",
3478 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
3479 ir->rlistlong,ir->rcoulomb);
3482 warning(wi,warn_buf);
3486 warning_note(wi,warn_buf);