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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)
435 /* If the user sets nstenergy small, we should respect that */
436 sprintf(warn_buf,"Setting nstcalcenergy (%d) equal to nstenergy (%d)",ir->nstcalcenergy,ir->nstenergy);
437 ir->nstcalcenergy = ir->nstenergy;
440 if (ir->epc != epcNO)
442 if (ir->nstpcouple < 0)
444 ir->nstpcouple = ir_optimal_nstpcouple(ir);
447 if (IR_TWINRANGE(*ir))
449 check_nst("nstlist",ir->nstlist,
450 "nstcalcenergy",&ir->nstcalcenergy,wi);
451 if (ir->epc != epcNO)
453 check_nst("nstlist",ir->nstlist,
454 "nstpcouple",&ir->nstpcouple,wi);
458 if (ir->nstcalcenergy > 1)
460 /* for storing exact averages nstenergy should be
461 * a multiple of nstcalcenergy
463 check_nst("nstcalcenergy",ir->nstcalcenergy,
464 "nstenergy",&ir->nstenergy,wi);
465 if (ir->efep != efepNO)
467 /* nstdhdl should be a multiple of nstcalcenergy */
468 check_nst("nstcalcenergy",ir->nstcalcenergy,
469 "nstdhdl",&ir->fepvals->nstdhdl,wi);
470 /* nstexpanded should be a multiple of nstcalcenergy */
471 check_nst("nstcalcenergy",ir->nstcalcenergy,
472 "nstdhdl",&ir->expandedvals->nstexpanded,wi);
478 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
479 ir->bContinuation && ir->ld_seed != -1) {
480 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)");
484 if (EI_TPI(ir->eI)) {
485 sprintf(err_buf,"TPI only works with pbc = %s",epbc_names[epbcXYZ]);
486 CHECK(ir->ePBC != epbcXYZ);
487 sprintf(err_buf,"TPI only works with ns = %s",ens_names[ensGRID]);
488 CHECK(ir->ns_type != ensGRID);
489 sprintf(err_buf,"with TPI nstlist should be larger than zero");
490 CHECK(ir->nstlist <= 0);
491 sprintf(err_buf,"TPI does not work with full electrostatics other than PME");
492 CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
496 if ( (opts->nshake > 0) && (opts->bMorse) ) {
498 "Using morse bond-potentials while constraining bonds is useless");
499 warning(wi,warn_buf);
502 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
503 ir->bContinuation && ir->ld_seed != -1) {
504 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)");
506 /* verify simulated tempering options */
509 gmx_bool bAllTempZero = TRUE;
510 for (i=0;i<fep->n_lambda;i++)
512 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]);
513 CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
514 if (fep->all_lambda[efptTEMPERATURE][i] > 0)
516 bAllTempZero = FALSE;
519 sprintf(err_buf,"if simulated tempering is on, temperature-lambdas may not be all zero");
520 CHECK(bAllTempZero==TRUE);
522 sprintf(err_buf,"Simulated tempering is currently only compatible with md-vv");
523 CHECK(ir->eI != eiVV);
525 /* check compatability of the temperature coupling with simulated tempering */
527 if (ir->etc == etcNOSEHOOVER) {
528 sprintf(warn_buf,"Nose-Hoover based temperature control such as [%s] my not be entirelyconsistent with simulated tempering",etcoupl_names[ir->etc]);
529 warning_note(wi,warn_buf);
532 /* check that the temperatures make sense */
534 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);
535 CHECK(ir->simtempvals->simtemp_high <= ir->simtempvals->simtemp_low);
537 sprintf(err_buf,"Higher simulated tempering temperature (%g) must be >= zero",ir->simtempvals->simtemp_high);
538 CHECK(ir->simtempvals->simtemp_high <= 0);
540 sprintf(err_buf,"Lower simulated tempering temperature (%g) must be >= zero",ir->simtempvals->simtemp_low);
541 CHECK(ir->simtempvals->simtemp_low <= 0);
544 /* verify free energy options */
546 if (ir->efep != efepNO) {
548 sprintf(err_buf,"The soft-core power is %d and can only be 1 or 2",
550 CHECK(fep->sc_alpha!=0 && fep->sc_power!=1 && fep->sc_power!=2);
552 sprintf(err_buf,"The soft-core sc-r-power is %d and can only be 6 or 48",
553 (int)fep->sc_r_power);
554 CHECK(fep->sc_alpha!=0 && fep->sc_r_power!=6.0 && fep->sc_r_power!=48.0);
556 /* check validity of options */
557 if (fep->n_lambda > 0 && ir->rlist < max(ir->rvdw,ir->rcoulomb))
560 "For foreign lambda free energy differences it is assumed that the soft-core interactions have no effect beyond the neighborlist cut-off");
561 warning(wi,warn_buf);
564 sprintf(err_buf,"Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero",fep->delta_lambda);
565 CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state !=0) || (fep->init_lambda !=0)));
567 sprintf(err_buf,"Can't use postive delta-lambda (%g) with expanded ensemble simulations",fep->delta_lambda);
568 CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
570 sprintf(err_buf,"Free-energy not implemented for Ewald");
571 CHECK(ir->coulombtype==eelEWALD);
573 /* check validty of lambda inputs */
574 sprintf(err_buf,"initial thermodynamic state %d does not exist, only goes to %d",fep->init_fep_state,fep->n_lambda);
575 CHECK((fep->init_fep_state > fep->n_lambda));
577 for (j=0;j<efptNR;j++)
579 for (i=0;i<fep->n_lambda;i++)
581 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]);
582 CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
586 if ((fep->sc_alpha>0) && (!fep->bScCoul))
588 for (i=0;i<fep->n_lambda;i++)
590 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],
591 fep->all_lambda[efptCOUL][i]);
592 CHECK((fep->sc_alpha>0) &&
593 (((fep->all_lambda[efptCOUL][i] > 0.0) &&
594 (fep->all_lambda[efptCOUL][i] < 1.0)) &&
595 ((fep->all_lambda[efptVDW][i] > 0.0) &&
596 (fep->all_lambda[efptVDW][i] < 1.0))));
600 if ((fep->bScCoul) && (EEL_PME(ir->coulombtype)))
602 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.");
603 warning(wi, warn_buf);
606 /* Free Energy Checks -- In an ideal world, slow growth and FEP would
607 be treated differently, but that's the next step */
609 for (i=0;i<efptNR;i++) {
610 for (j=0;j<fep->n_lambda;j++) {
611 sprintf(err_buf,"%s[%d] must be between 0 and 1",efpt_names[i],j);
612 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
617 if ((ir->bSimTemp) || (ir->efep == efepEXPANDED)) {
619 expand = ir->expandedvals;
621 /* checking equilibration of weights inputs for validity */
623 sprintf(err_buf,"weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal to %s",
624 expand->equil_n_at_lam,elmceq_names[elmceqNUMATLAM]);
625 CHECK((expand->equil_n_at_lam>0) && (expand->elmceq!=elmceqNUMATLAM));
627 sprintf(err_buf,"weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to %s",
628 expand->equil_samples,elmceq_names[elmceqSAMPLES]);
629 CHECK((expand->equil_samples>0) && (expand->elmceq!=elmceqSAMPLES));
631 sprintf(err_buf,"weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
632 expand->equil_steps,elmceq_names[elmceqSTEPS]);
633 CHECK((expand->equil_steps>0) && (expand->elmceq!=elmceqSTEPS));
635 sprintf(err_buf,"weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
636 expand->equil_samples,elmceq_names[elmceqWLDELTA]);
637 CHECK((expand->equil_wl_delta>0) && (expand->elmceq!=elmceqWLDELTA));
639 sprintf(err_buf,"weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
640 expand->equil_ratio,elmceq_names[elmceqRATIO]);
641 CHECK((expand->equil_ratio>0) && (expand->elmceq!=elmceqRATIO));
643 sprintf(err_buf,"weight-equil-number-all-lambda (%d) must be a positive integer if lmc-weights-equil=%s",
644 expand->equil_n_at_lam,elmceq_names[elmceqNUMATLAM]);
645 CHECK((expand->equil_n_at_lam<=0) && (expand->elmceq==elmceqNUMATLAM));
647 sprintf(err_buf,"weight-equil-number-samples (%d) must be a positive integer if lmc-weights-equil=%s",
648 expand->equil_samples,elmceq_names[elmceqSAMPLES]);
649 CHECK((expand->equil_samples<=0) && (expand->elmceq==elmceqSAMPLES));
651 sprintf(err_buf,"weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
652 expand->equil_steps,elmceq_names[elmceqSTEPS]);
653 CHECK((expand->equil_steps<=0) && (expand->elmceq==elmceqSTEPS));
655 sprintf(err_buf,"weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
656 expand->equil_wl_delta,elmceq_names[elmceqWLDELTA]);
657 CHECK((expand->equil_wl_delta<=0) && (expand->elmceq==elmceqWLDELTA));
659 sprintf(err_buf,"weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
660 expand->equil_ratio,elmceq_names[elmceqRATIO]);
661 CHECK((expand->equil_ratio<=0) && (expand->elmceq==elmceqRATIO));
663 sprintf(err_buf,"lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
664 elmceq_names[elmceqWLDELTA],elamstats_names[elamstatsWL],elamstats_names[elamstatsWWL]);
665 CHECK((expand->elmceq==elmceqWLDELTA) && (!EWL(expand->elamstats)));
667 sprintf(err_buf,"lmc-repeats (%d) must be greater than 0",expand->lmc_repeats);
668 CHECK((expand->lmc_repeats <= 0));
669 sprintf(err_buf,"minimum-var-min (%d) must be greater than 0",expand->minvarmin);
670 CHECK((expand->minvarmin <= 0));
671 sprintf(err_buf,"weight-c-range (%d) must be greater or equal to 0",expand->c_range);
672 CHECK((expand->c_range < 0));
673 sprintf(err_buf,"init-lambda-state (%d) must be zero if lmc-forced-nstart (%d)> 0 and lmc-move != 'no'",
674 fep->init_fep_state, expand->lmc_forced_nstart);
675 CHECK((fep->init_fep_state!=0) && (expand->lmc_forced_nstart>0) && (expand->elmcmove!=elmcmoveNO));
676 sprintf(err_buf,"lmc-forced-nstart (%d) must not be negative",expand->lmc_forced_nstart);
677 CHECK((expand->lmc_forced_nstart < 0));
678 sprintf(err_buf,"init-lambda-state (%d) must be in the interval [0,number of lambdas)",fep->init_fep_state);
679 CHECK((fep->init_fep_state < 0) || (fep->init_fep_state >= fep->n_lambda));
681 sprintf(err_buf,"init-wl-delta (%f) must be greater than or equal to 0",expand->init_wl_delta);
682 CHECK((expand->init_wl_delta < 0));
683 sprintf(err_buf,"wl-ratio (%f) must be between 0 and 1",expand->wl_ratio);
684 CHECK((expand->wl_ratio <= 0) || (expand->wl_ratio >= 1));
685 sprintf(err_buf,"wl-scale (%f) must be between 0 and 1",expand->wl_scale);
686 CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
688 /* if there is no temperature control, we need to specify an MC temperature */
689 sprintf(err_buf,"If there is no temperature control, and lmc-mcmove!= 'no',mc_temperature must be set to a positive number");
690 if (expand->nstTij > 0)
692 sprintf(err_buf,"nst-transition-matrix (%d) must be an integer multiple of nstlog (%d)",
693 expand->nstTij,ir->nstlog);
694 CHECK((mod(expand->nstTij,ir->nstlog)!=0));
699 sprintf(err_buf,"walls only work with pbc=%s",epbc_names[epbcXY]);
700 CHECK(ir->nwall && ir->ePBC!=epbcXY);
703 if (ir->ePBC != epbcXYZ && ir->nwall != 2) {
704 if (ir->ePBC == epbcNONE) {
705 if (ir->epc != epcNO) {
706 warning(wi,"Turning off pressure coupling for vacuum system");
710 sprintf(err_buf,"Can not have pressure coupling with pbc=%s",
711 epbc_names[ir->ePBC]);
712 CHECK(ir->epc != epcNO);
714 sprintf(err_buf,"Can not have Ewald with pbc=%s",epbc_names[ir->ePBC]);
715 CHECK(EEL_FULL(ir->coulombtype));
717 sprintf(err_buf,"Can not have dispersion correction with pbc=%s",
718 epbc_names[ir->ePBC]);
719 CHECK(ir->eDispCorr != edispcNO);
722 if (ir->rlist == 0.0) {
723 sprintf(err_buf,"can only have neighborlist cut-off zero (=infinite)\n"
724 "with coulombtype = %s or coulombtype = %s\n"
725 "without periodic boundary conditions (pbc = %s) and\n"
726 "rcoulomb and rvdw set to zero",
727 eel_names[eelCUT],eel_names[eelUSER],epbc_names[epbcNONE]);
728 CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER)) ||
729 (ir->ePBC != epbcNONE) ||
730 (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
732 if (ir->nstlist < 0) {
733 warning_error(wi,"Can not have heuristic neighborlist updates without cut-off");
735 if (ir->nstlist > 0) {
736 warning_note(wi,"Simulating without cut-offs is usually (slightly) faster with nstlist=0, nstype=simple and particle decomposition");
741 if (ir->nstcomm == 0) {
742 ir->comm_mode = ecmNO;
744 if (ir->comm_mode != ecmNO) {
745 if (ir->nstcomm < 0) {
746 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");
747 ir->nstcomm = abs(ir->nstcomm);
750 if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy) {
751 warning_note(wi,"nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy");
752 ir->nstcomm = ir->nstcalcenergy;
755 if (ir->comm_mode == ecmANGULAR) {
756 sprintf(err_buf,"Can not remove the rotation around the center of mass with periodic molecules");
757 CHECK(ir->bPeriodicMols);
758 if (ir->ePBC != epbcNONE)
759 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).");
763 if (EI_STATE_VELOCITY(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR) {
764 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.");
767 sprintf(err_buf,"Twin-range neighbour searching (NS) with simple NS"
768 " algorithm not implemented");
769 CHECK(((ir->rcoulomb > ir->rlist) || (ir->rvdw > ir->rlist))
770 && (ir->ns_type == ensSIMPLE));
772 /* TEMPERATURE COUPLING */
773 if (ir->etc == etcYES)
775 ir->etc = etcBERENDSEN;
776 warning_note(wi,"Old option for temperature coupling given: "
777 "changing \"yes\" to \"Berendsen\"\n");
780 if ((ir->etc == etcNOSEHOOVER) || (ir->epc == epcMTTK))
782 if (ir->opts.nhchainlength < 1)
784 sprintf(warn_buf,"number of Nose-Hoover chains (currently %d) cannot be less than 1,reset to 1\n",ir->opts.nhchainlength);
785 ir->opts.nhchainlength =1;
786 warning(wi,warn_buf);
789 if (ir->etc==etcNOSEHOOVER && !EI_VV(ir->eI) && ir->opts.nhchainlength > 1)
791 warning_note(wi,"leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1");
792 ir->opts.nhchainlength = 1;
797 ir->opts.nhchainlength = 0;
800 if (ir->eI == eiVVAK) {
801 sprintf(err_buf,"%s implemented primarily for validation, and requires nsttcouple = 1 and nstpcouple = 1.",
803 CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
806 if (ETC_ANDERSEN(ir->etc))
808 sprintf(err_buf,"%s temperature control not supported for integrator %s.",etcoupl_names[ir->etc],ei_names[ir->eI]);
809 CHECK(!(EI_VV(ir->eI)));
811 for (i=0;i<ir->opts.ngtc;i++)
813 sprintf(err_buf,"all tau_t must currently be equal using Andersen temperature control, violated for group %d",i);
814 CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
815 sprintf(err_buf,"all tau_t must be postive using Andersen temperature control, tau_t[%d]=%10.6f",
816 i,ir->opts.tau_t[i]);
817 CHECK(ir->opts.tau_t[i]<0);
819 if (ir->nstcomm > 0 && (ir->etc == etcANDERSEN)) {
820 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]);
821 warning_note(wi,warn_buf);
824 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]);
825 CHECK(ir->nstcomm > 1 && (ir->etc == etcANDERSEN));
827 for (i=0;i<ir->opts.ngtc;i++)
829 int nsteps = (int)(ir->opts.tau_t[i]/ir->delta_t);
830 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);
831 CHECK((nsteps % ir->nstcomm) && (ir->etc == etcANDERSENMASSIVE));
834 if (ir->etc == etcBERENDSEN)
836 sprintf(warn_buf,"The %s thermostat does not generate the correct kinetic energy distribution. You might want to consider using the %s thermostat.",
837 ETCOUPLTYPE(ir->etc),ETCOUPLTYPE(etcVRESCALE));
838 warning_note(wi,warn_buf);
841 if ((ir->etc==etcNOSEHOOVER || ETC_ANDERSEN(ir->etc))
842 && ir->epc==epcBERENDSEN)
844 sprintf(warn_buf,"Using Berendsen pressure coupling invalidates the "
845 "true ensemble for the thermostat");
846 warning(wi,warn_buf);
849 /* PRESSURE COUPLING */
850 if (ir->epc == epcISOTROPIC)
852 ir->epc = epcBERENDSEN;
853 warning_note(wi,"Old option for pressure coupling given: "
854 "changing \"Isotropic\" to \"Berendsen\"\n");
857 if (ir->epc != epcNO)
859 dt_pcoupl = ir->nstpcouple*ir->delta_t;
861 sprintf(err_buf,"tau-p must be > 0 instead of %g\n",ir->tau_p);
862 CHECK(ir->tau_p <= 0);
864 if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc))
866 sprintf(warn_buf,"For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
867 EPCOUPLTYPE(ir->epc),ir->tau_p,pcouple_min_integration_steps(ir->epc),dt_pcoupl);
868 warning(wi,warn_buf);
871 sprintf(err_buf,"compressibility must be > 0 when using pressure"
872 " coupling %s\n",EPCOUPLTYPE(ir->epc));
873 CHECK(ir->compress[XX][XX] < 0 || ir->compress[YY][YY] < 0 ||
874 ir->compress[ZZ][ZZ] < 0 ||
875 (trace(ir->compress) == 0 && ir->compress[YY][XX] <= 0 &&
876 ir->compress[ZZ][XX] <= 0 && ir->compress[ZZ][YY] <= 0));
878 if (epcPARRINELLORAHMAN == ir->epc && opts->bGenVel)
881 "You are generating velocities so I am assuming you "
882 "are equilibrating a system. You are using "
883 "%s pressure coupling, but this can be "
884 "unstable for equilibration. If your system crashes, try "
885 "equilibrating first with Berendsen pressure coupling. If "
886 "you are not equilibrating the system, you can probably "
887 "ignore this warning.",
888 epcoupl_names[ir->epc]);
889 warning(wi,warn_buf);
897 if ((ir->epc!=epcBERENDSEN) && (ir->epc!=epcMTTK))
899 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.");
905 /* More checks are in triple check (grompp.c) */
907 if (ir->coulombtype == eelSWITCH) {
908 sprintf(warn_buf,"coulombtype = %s is only for testing purposes and can lead to serious "
909 "artifacts, advice: use coulombtype = %s",
910 eel_names[ir->coulombtype],
911 eel_names[eelRF_ZERO]);
912 warning(wi,warn_buf);
915 if (ir->epsilon_r!=1 && ir->implicit_solvent==eisGBSA) {
916 sprintf(warn_buf,"epsilon-r = %g with GB implicit solvent, will use this value for inner dielectric",ir->epsilon_r);
917 warning_note(wi,warn_buf);
920 if (EEL_RF(ir->coulombtype) && ir->epsilon_rf==1 && ir->epsilon_r!=1) {
921 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);
922 warning(wi,warn_buf);
923 ir->epsilon_rf = ir->epsilon_r;
927 if (getenv("GALACTIC_DYNAMICS") == NULL) {
928 sprintf(err_buf,"epsilon-r must be >= 0 instead of %g\n",ir->epsilon_r);
929 CHECK(ir->epsilon_r < 0);
932 if (EEL_RF(ir->coulombtype)) {
933 /* reaction field (at the cut-off) */
935 if (ir->coulombtype == eelRF_ZERO) {
936 sprintf(warn_buf,"With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
937 eel_names[ir->coulombtype]);
938 CHECK(ir->epsilon_rf != 0);
939 ir->epsilon_rf = 0.0;
942 sprintf(err_buf,"epsilon-rf must be >= epsilon-r");
943 CHECK((ir->epsilon_rf < ir->epsilon_r && ir->epsilon_rf != 0) ||
944 (ir->epsilon_r == 0));
945 if (ir->epsilon_rf == ir->epsilon_r) {
946 sprintf(warn_buf,"Using epsilon-rf = epsilon-r with %s does not make sense",
947 eel_names[ir->coulombtype]);
948 warning(wi,warn_buf);
951 /* Allow rlist>rcoulomb for tabulated long range stuff. This just
952 * means the interaction is zero outside rcoulomb, but it helps to
953 * provide accurate energy conservation.
955 if (EEL_MIGHT_BE_ZERO_AT_CUTOFF(ir->coulombtype)) {
956 if (EEL_SWITCHED(ir->coulombtype)) {
958 "With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the potential modifier options!",
959 eel_names[ir->coulombtype]);
960 CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
962 } else if (ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype)) {
963 if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE) {
964 sprintf(err_buf,"With coulombtype = %s, rcoulomb should be >= rlist unless you use a potential modifier",
965 eel_names[ir->coulombtype]);
966 CHECK(ir->rlist > ir->rcoulomb);
970 if(ir->coulombtype==eelSWITCH || ir->coulombtype==eelSHIFT ||
971 ir->vdwtype==evdwSWITCH || ir->vdwtype==evdwSHIFT)
974 "The switch/shift interaction settings are just for compatibility; you will get better"
975 "performance from applying potential modifiers to your interactions!\n");
976 warning_note(wi,warn_buf);
979 if (EEL_FULL(ir->coulombtype))
981 if (ir->coulombtype==eelPMESWITCH || ir->coulombtype==eelPMEUSER ||
982 ir->coulombtype==eelPMEUSERSWITCH)
984 sprintf(err_buf,"With coulombtype = %s, rcoulomb must be <= rlist",
985 eel_names[ir->coulombtype]);
986 CHECK(ir->rcoulomb > ir->rlist);
988 else if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
990 if (ir->coulombtype == eelPME || ir->coulombtype == eelP3M_AD)
993 "With coulombtype = %s (without modifier), rcoulomb must be equal to rlist,\n"
994 "or rlistlong if nstcalclr=1. For optimal energy conservation,consider using\n"
995 "a potential modifier.",eel_names[ir->coulombtype]);
998 CHECK(ir->rcoulomb != ir->rlist && ir->rcoulomb != ir->rlistlong);
1002 CHECK(ir->rcoulomb != ir->rlist);
1008 if (EEL_PME(ir->coulombtype)) {
1009 if (ir->pme_order < 3) {
1010 warning_error(wi,"pme-order can not be smaller than 3");
1014 if (ir->nwall==2 && EEL_FULL(ir->coulombtype)) {
1015 if (ir->ewald_geometry == eewg3D) {
1016 sprintf(warn_buf,"With pbc=%s you should use ewald-geometry=%s",
1017 epbc_names[ir->ePBC],eewg_names[eewg3DC]);
1018 warning(wi,warn_buf);
1020 /* This check avoids extra pbc coding for exclusion corrections */
1021 sprintf(err_buf,"wall-ewald-zfac should be >= 2");
1022 CHECK(ir->wall_ewald_zfac < 2);
1025 if (EVDW_SWITCHED(ir->vdwtype)) {
1026 sprintf(err_buf,"With vdwtype = %s rvdw-switch must be < rvdw. Or, better - use a potential modifier.",
1027 evdw_names[ir->vdwtype]);
1028 CHECK(ir->rvdw_switch >= ir->rvdw);
1029 } else if (ir->vdwtype == evdwCUT) {
1030 if (ir->cutoff_scheme == ecutsGROUP && ir->vdw_modifier == eintmodNONE) {
1031 sprintf(err_buf,"With vdwtype = %s, rvdw must be >= rlist unless you use a potential modifier",evdw_names[ir->vdwtype]);
1032 CHECK(ir->rlist > ir->rvdw);
1035 if (ir->cutoff_scheme == ecutsGROUP)
1037 if (EEL_IS_ZERO_AT_CUTOFF(ir->coulombtype)
1038 && (ir->rlistlong <= ir->rcoulomb))
1040 sprintf(warn_buf,"For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rcoulomb.",
1041 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1042 warning_note(wi,warn_buf);
1044 if (EVDW_SWITCHED(ir->vdwtype) && (ir->rlistlong <= ir->rvdw))
1046 sprintf(warn_buf,"For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rvdw.",
1047 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1048 warning_note(wi,warn_buf);
1052 if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO) {
1053 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.");
1056 if (ir->nstlist == -1) {
1057 sprintf(err_buf,"With nstlist=-1 rvdw and rcoulomb should be smaller than rlist to account for diffusion and possibly charge-group radii");
1058 CHECK(ir->rvdw >= ir->rlist || ir->rcoulomb >= ir->rlist);
1060 sprintf(err_buf,"nstlist can not be smaller than -1");
1061 CHECK(ir->nstlist < -1);
1063 if (ir->eI == eiLBFGS && (ir->coulombtype==eelCUT || ir->vdwtype==evdwCUT)
1065 warning(wi,"For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
1068 if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0) {
1069 warning(wi,"Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
1072 /* ENERGY CONSERVATION */
1073 if (ir_NVE(ir) && ir->cutoff_scheme == ecutsGROUP)
1075 if (!EVDW_MIGHT_BE_ZERO_AT_CUTOFF(ir->vdwtype) && ir->rvdw > 0 && ir->vdw_modifier == eintmodNONE)
1077 sprintf(warn_buf,"You are using a cut-off for VdW interactions with NVE, for good energy conservation use vdwtype = %s (possibly with DispCorr)",
1078 evdw_names[evdwSHIFT]);
1079 warning_note(wi,warn_buf);
1081 if (!EEL_MIGHT_BE_ZERO_AT_CUTOFF(ir->coulombtype) && ir->rcoulomb > 0 && ir->coulomb_modifier == eintmodNONE)
1083 sprintf(warn_buf,"You are using a cut-off for electrostatics with NVE, for good energy conservation use coulombtype = %s or %s",
1084 eel_names[eelPMESWITCH],eel_names[eelRF_ZERO]);
1085 warning_note(wi,warn_buf);
1089 /* IMPLICIT SOLVENT */
1090 if(ir->coulombtype==eelGB_NOTUSED)
1092 ir->coulombtype=eelCUT;
1093 ir->implicit_solvent=eisGBSA;
1094 fprintf(stderr,"Note: Old option for generalized born electrostatics given:\n"
1095 "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n"
1096 "setting implicit-solvent value to \"GBSA\" in input section.\n");
1099 if(ir->sa_algorithm==esaSTILL)
1101 sprintf(err_buf,"Still SA algorithm not available yet, use %s or %s instead\n",esa_names[esaAPPROX],esa_names[esaNO]);
1102 CHECK(ir->sa_algorithm == esaSTILL);
1105 if(ir->implicit_solvent==eisGBSA)
1107 sprintf(err_buf,"With GBSA implicit solvent, rgbradii must be equal to rlist.");
1108 CHECK(ir->rgbradii != ir->rlist);
1110 if(ir->coulombtype!=eelCUT)
1112 sprintf(err_buf,"With GBSA, coulombtype must be equal to %s\n",eel_names[eelCUT]);
1113 CHECK(ir->coulombtype!=eelCUT);
1115 if(ir->vdwtype!=evdwCUT)
1117 sprintf(err_buf,"With GBSA, vdw-type must be equal to %s\n",evdw_names[evdwCUT]);
1118 CHECK(ir->vdwtype!=evdwCUT);
1120 if(ir->nstgbradii<1)
1122 sprintf(warn_buf,"Using GBSA with nstgbradii<1, setting nstgbradii=1");
1123 warning_note(wi,warn_buf);
1126 if(ir->sa_algorithm==esaNO)
1128 sprintf(warn_buf,"No SA (non-polar) calculation requested together with GB. Are you sure this is what you want?\n");
1129 warning_note(wi,warn_buf);
1131 if(ir->sa_surface_tension<0 && ir->sa_algorithm!=esaNO)
1133 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");
1134 warning_note(wi,warn_buf);
1136 if(ir->gb_algorithm==egbSTILL)
1138 ir->sa_surface_tension = 0.0049 * CAL2JOULE * 100;
1142 ir->sa_surface_tension = 0.0054 * CAL2JOULE * 100;
1145 if(ir->sa_surface_tension==0 && ir->sa_algorithm!=esaNO)
1147 sprintf(err_buf, "Surface tension set to 0 while SA-calculation requested\n");
1148 CHECK(ir->sa_surface_tension==0 && ir->sa_algorithm!=esaNO);
1155 warning_error(wi,"AdResS is currently disabled\n");
1156 if (ir->cutoff_scheme != ecutsGROUP)
1158 warning_error(wi,"AdresS simulation supports only cutoff-scheme=group");
1162 warning_error(wi,"AdresS simulation supports only stochastic dynamics");
1164 if (ir->epc != epcNO)
1166 warning_error(wi,"AdresS simulation does not support pressure coupling");
1168 if (EEL_FULL(ir->coulombtype))
1170 warning_error(wi,"AdresS simulation does not support long-range electrostatics");
1175 /* count the number of text elemets separated by whitespace in a string.
1176 str = the input string
1177 maxptr = the maximum number of allowed elements
1178 ptr = the output array of pointers to the first character of each element
1179 returns: the number of elements. */
1180 int str_nelem(const char *str,int maxptr,char *ptr[])
1188 while (*copy != '\0') {
1190 gmx_fatal(FARGS,"Too many groups on line: '%s' (max is %d)",
1195 while ((*copy != '\0') && !isspace(*copy))
1197 if (*copy != '\0') {
1209 /* interpret a number of doubles from a string and put them in an array,
1210 after allocating space for them.
1211 str = the input string
1212 n = the (pre-allocated) number of doubles read
1213 r = the output array of doubles. */
1214 static void parse_n_real(char *str,int *n,real **r)
1219 *n = str_nelem(str,MAXPTR,ptr);
1222 for(i=0; i<*n; i++) {
1223 (*r)[i] = strtod(ptr[i],NULL);
1227 static void do_fep_params(t_inputrec *ir, char fep_lambda[][STRLEN],char weights[STRLEN]) {
1229 int i,j,max_n_lambda,nweights,nfep[efptNR];
1230 t_lambda *fep = ir->fepvals;
1231 t_expanded *expand = ir->expandedvals;
1232 real **count_fep_lambdas;
1233 gmx_bool bOneLambda = TRUE;
1235 snew(count_fep_lambdas,efptNR);
1237 /* FEP input processing */
1238 /* first, identify the number of lambda values for each type.
1239 All that are nonzero must have the same number */
1241 for (i=0;i<efptNR;i++)
1243 parse_n_real(fep_lambda[i],&(nfep[i]),&(count_fep_lambdas[i]));
1246 /* now, determine the number of components. All must be either zero, or equal. */
1249 for (i=0;i<efptNR;i++)
1251 if (nfep[i] > max_n_lambda) {
1252 max_n_lambda = nfep[i]; /* here's a nonzero one. All of them
1253 must have the same number if its not zero.*/
1258 for (i=0;i<efptNR;i++)
1262 ir->fepvals->separate_dvdl[i] = FALSE;
1264 else if (nfep[i] == max_n_lambda)
1266 if (i!=efptTEMPERATURE) /* we treat this differently -- not really a reason to compute the derivative with
1267 respect to the temperature currently */
1269 ir->fepvals->separate_dvdl[i] = TRUE;
1274 gmx_fatal(FARGS,"Number of lambdas (%d) for FEP type %s not equal to number of other types (%d)",
1275 nfep[i],efpt_names[i],max_n_lambda);
1278 /* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
1279 ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
1281 /* the number of lambdas is the number we've read in, which is either zero
1282 or the same for all */
1283 fep->n_lambda = max_n_lambda;
1285 /* allocate space for the array of lambda values */
1286 snew(fep->all_lambda,efptNR);
1287 /* if init_lambda is defined, we need to set lambda */
1288 if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
1290 ir->fepvals->separate_dvdl[efptFEP] = TRUE;
1292 /* otherwise allocate the space for all of the lambdas, and transfer the data */
1293 for (i=0;i<efptNR;i++)
1295 snew(fep->all_lambda[i],fep->n_lambda);
1296 if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
1299 for (j=0;j<fep->n_lambda;j++)
1301 fep->all_lambda[i][j] = (double)count_fep_lambdas[i][j];
1303 sfree(count_fep_lambdas[i]);
1306 sfree(count_fep_lambdas);
1308 /* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
1309 bookkeeping -- for now, init_lambda */
1311 if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0) && (fep->init_lambda <= 1))
1313 for (i=0;i<fep->n_lambda;i++)
1315 fep->all_lambda[efptFEP][i] = fep->init_lambda;
1319 /* check to see if only a single component lambda is defined, and soft core is defined.
1320 In this case, turn on coulomb soft core */
1322 if (max_n_lambda == 0)
1328 for (i=0;i<efptNR;i++)
1330 if ((nfep[i] != 0) && (i!=efptFEP))
1336 if ((bOneLambda) && (fep->sc_alpha > 0))
1338 fep->bScCoul = TRUE;
1341 /* Fill in the others with the efptFEP if they are not explicitly
1342 specified (i.e. nfep[i] == 0). This means if fep is not defined,
1343 they are all zero. */
1345 for (i=0;i<efptNR;i++)
1347 if ((nfep[i] == 0) && (i!=efptFEP))
1349 for (j=0;j<fep->n_lambda;j++)
1351 fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
1357 /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
1358 if (fep->sc_r_power == 48)
1360 if (fep->sc_alpha > 0.1)
1362 gmx_fatal(FARGS,"sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004", fep->sc_alpha);
1366 expand = ir->expandedvals;
1367 /* now read in the weights */
1368 parse_n_real(weights,&nweights,&(expand->init_lambda_weights));
1371 expand->bInit_weights = FALSE;
1372 snew(expand->init_lambda_weights,fep->n_lambda); /* initialize to zero */
1374 else if (nweights != fep->n_lambda)
1376 gmx_fatal(FARGS,"Number of weights (%d) is not equal to number of lambda values (%d)",
1377 nweights,fep->n_lambda);
1381 expand->bInit_weights = TRUE;
1383 if ((expand->nstexpanded < 0) && (ir->efep != efepNO)) {
1384 expand->nstexpanded = fep->nstdhdl;
1385 /* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
1387 if ((expand->nstexpanded < 0) && ir->bSimTemp) {
1388 expand->nstexpanded = 2*(int)(ir->opts.tau_t[0]/ir->delta_t);
1389 /* if you don't specify nstexpanded when doing expanded ensemble simulated tempering, it is set to
1390 2*tau_t just to be careful so it's not to frequent */
1395 static void do_simtemp_params(t_inputrec *ir) {
1397 snew(ir->simtempvals->temperatures,ir->fepvals->n_lambda);
1398 GetSimTemps(ir->fepvals->n_lambda,ir->simtempvals,ir->fepvals->all_lambda[efptTEMPERATURE]);
1403 static void do_wall_params(t_inputrec *ir,
1404 char *wall_atomtype, char *wall_density,
1408 char *names[MAXPTR];
1411 opts->wall_atomtype[0] = NULL;
1412 opts->wall_atomtype[1] = NULL;
1414 ir->wall_atomtype[0] = -1;
1415 ir->wall_atomtype[1] = -1;
1416 ir->wall_density[0] = 0;
1417 ir->wall_density[1] = 0;
1421 nstr = str_nelem(wall_atomtype,MAXPTR,names);
1422 if (nstr != ir->nwall)
1424 gmx_fatal(FARGS,"Expected %d elements for wall_atomtype, found %d",
1427 for(i=0; i<ir->nwall; i++)
1429 opts->wall_atomtype[i] = strdup(names[i]);
1432 if (ir->wall_type == ewt93 || ir->wall_type == ewt104) {
1433 nstr = str_nelem(wall_density,MAXPTR,names);
1434 if (nstr != ir->nwall)
1436 gmx_fatal(FARGS,"Expected %d elements for wall-density, found %d",ir->nwall,nstr);
1438 for(i=0; i<ir->nwall; i++)
1440 sscanf(names[i],"%lf",&dbl);
1443 gmx_fatal(FARGS,"wall-density[%d] = %f\n",i,dbl);
1445 ir->wall_density[i] = dbl;
1451 static void add_wall_energrps(gmx_groups_t *groups,int nwall,t_symtab *symtab)
1458 srenew(groups->grpname,groups->ngrpname+nwall);
1459 grps = &(groups->grps[egcENER]);
1460 srenew(grps->nm_ind,grps->nr+nwall);
1461 for(i=0; i<nwall; i++) {
1462 sprintf(str,"wall%d",i);
1463 groups->grpname[groups->ngrpname] = put_symtab(symtab,str);
1464 grps->nm_ind[grps->nr++] = groups->ngrpname++;
1469 void read_expandedparams(int *ninp_p,t_inpfile **inp_p,
1470 t_expanded *expand,warninp_t wi)
1478 /* read expanded ensemble parameters */
1479 CCTYPE ("expanded ensemble variables");
1480 ITYPE ("nstexpanded",expand->nstexpanded,-1);
1481 EETYPE("lmc-stats", expand->elamstats, elamstats_names);
1482 EETYPE("lmc-move", expand->elmcmove, elmcmove_names);
1483 EETYPE("lmc-weights-equil",expand->elmceq,elmceq_names);
1484 ITYPE ("weight-equil-number-all-lambda",expand->equil_n_at_lam,-1);
1485 ITYPE ("weight-equil-number-samples",expand->equil_samples,-1);
1486 ITYPE ("weight-equil-number-steps",expand->equil_steps,-1);
1487 RTYPE ("weight-equil-wl-delta",expand->equil_wl_delta,-1);
1488 RTYPE ("weight-equil-count-ratio",expand->equil_ratio,-1);
1489 CCTYPE("Seed for Monte Carlo in lambda space");
1490 ITYPE ("lmc-seed",expand->lmc_seed,-1);
1491 RTYPE ("mc-temperature",expand->mc_temp,-1);
1492 ITYPE ("lmc-repeats",expand->lmc_repeats,1);
1493 ITYPE ("lmc-gibbsdelta",expand->gibbsdeltalam,-1);
1494 ITYPE ("lmc-forced-nstart",expand->lmc_forced_nstart,0);
1495 EETYPE("symmetrized-transition-matrix", expand->bSymmetrizedTMatrix, yesno_names);
1496 ITYPE("nst-transition-matrix", expand->nstTij, -1);
1497 ITYPE ("mininum-var-min",expand->minvarmin, 100); /*default is reasonable */
1498 ITYPE ("weight-c-range",expand->c_range, 0); /* default is just C=0 */
1499 RTYPE ("wl-scale",expand->wl_scale,0.8);
1500 RTYPE ("wl-ratio",expand->wl_ratio,0.8);
1501 RTYPE ("init-wl-delta",expand->init_wl_delta,1.0);
1502 EETYPE("wl-oneovert",expand->bWLoneovert,yesno_names);
1510 void get_ir(const char *mdparin,const char *mdparout,
1511 t_inputrec *ir,t_gromppopts *opts,
1515 double dumdub[2][6];
1519 char warn_buf[STRLEN];
1520 t_lambda *fep = ir->fepvals;
1521 t_expanded *expand = ir->expandedvals;
1523 inp = read_inpfile(mdparin, &ninp, NULL, wi);
1525 snew(dumstr[0],STRLEN);
1526 snew(dumstr[1],STRLEN);
1528 /* remove the following deprecated commands */
1531 REM_TYPE("domain-decomposition");
1532 REM_TYPE("andersen-seed");
1534 REM_TYPE("dihre-fc");
1535 REM_TYPE("dihre-tau");
1536 REM_TYPE("nstdihreout");
1537 REM_TYPE("nstcheckpoint");
1539 /* replace the following commands with the clearer new versions*/
1540 REPL_TYPE("unconstrained-start","continuation");
1541 REPL_TYPE("foreign-lambda","fep-lambdas");
1543 CCTYPE ("VARIOUS PREPROCESSING OPTIONS");
1544 CTYPE ("Preprocessor information: use cpp syntax.");
1545 CTYPE ("e.g.: -I/home/joe/doe -I/home/mary/roe");
1546 STYPE ("include", opts->include, NULL);
1547 CTYPE ("e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)");
1548 STYPE ("define", opts->define, NULL);
1550 CCTYPE ("RUN CONTROL PARAMETERS");
1551 EETYPE("integrator", ir->eI, ei_names);
1552 CTYPE ("Start time and timestep in ps");
1553 RTYPE ("tinit", ir->init_t, 0.0);
1554 RTYPE ("dt", ir->delta_t, 0.001);
1555 STEPTYPE ("nsteps", ir->nsteps, 0);
1556 CTYPE ("For exact run continuation or redoing part of a run");
1557 STEPTYPE ("init-step",ir->init_step, 0);
1558 CTYPE ("Part index is updated automatically on checkpointing (keeps files separate)");
1559 ITYPE ("simulation-part", ir->simulation_part, 1);
1560 CTYPE ("mode for center of mass motion removal");
1561 EETYPE("comm-mode", ir->comm_mode, ecm_names);
1562 CTYPE ("number of steps for center of mass motion removal");
1563 ITYPE ("nstcomm", ir->nstcomm, 100);
1564 CTYPE ("group(s) for center of mass motion removal");
1565 STYPE ("comm-grps", vcm, NULL);
1567 CCTYPE ("LANGEVIN DYNAMICS OPTIONS");
1568 CTYPE ("Friction coefficient (amu/ps) and random seed");
1569 RTYPE ("bd-fric", ir->bd_fric, 0.0);
1570 ITYPE ("ld-seed", ir->ld_seed, 1993);
1573 CCTYPE ("ENERGY MINIMIZATION OPTIONS");
1574 CTYPE ("Force tolerance and initial step-size");
1575 RTYPE ("emtol", ir->em_tol, 10.0);
1576 RTYPE ("emstep", ir->em_stepsize,0.01);
1577 CTYPE ("Max number of iterations in relax-shells");
1578 ITYPE ("niter", ir->niter, 20);
1579 CTYPE ("Step size (ps^2) for minimization of flexible constraints");
1580 RTYPE ("fcstep", ir->fc_stepsize, 0);
1581 CTYPE ("Frequency of steepest descents steps when doing CG");
1582 ITYPE ("nstcgsteep", ir->nstcgsteep, 1000);
1583 ITYPE ("nbfgscorr", ir->nbfgscorr, 10);
1585 CCTYPE ("TEST PARTICLE INSERTION OPTIONS");
1586 RTYPE ("rtpi", ir->rtpi, 0.05);
1588 /* Output options */
1589 CCTYPE ("OUTPUT CONTROL OPTIONS");
1590 CTYPE ("Output frequency for coords (x), velocities (v) and forces (f)");
1591 ITYPE ("nstxout", ir->nstxout, 0);
1592 ITYPE ("nstvout", ir->nstvout, 0);
1593 ITYPE ("nstfout", ir->nstfout, 0);
1594 ir->nstcheckpoint = 1000;
1595 CTYPE ("Output frequency for energies to log file and energy file");
1596 ITYPE ("nstlog", ir->nstlog, 1000);
1597 ITYPE ("nstcalcenergy",ir->nstcalcenergy, 100);
1598 ITYPE ("nstenergy", ir->nstenergy, 1000);
1599 CTYPE ("Output frequency and precision for .xtc file");
1600 ITYPE ("nstxtcout", ir->nstxtcout, 0);
1601 RTYPE ("xtc-precision",ir->xtcprec, 1000.0);
1602 CTYPE ("This selects the subset of atoms for the .xtc file. You can");
1603 CTYPE ("select multiple groups. By default all atoms will be written.");
1604 STYPE ("xtc-grps", xtc_grps, NULL);
1605 CTYPE ("Selection of energy groups");
1606 STYPE ("energygrps", energy, NULL);
1608 /* Neighbor searching */
1609 CCTYPE ("NEIGHBORSEARCHING PARAMETERS");
1610 CTYPE ("cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)");
1611 EETYPE("cutoff-scheme", ir->cutoff_scheme, ecutscheme_names);
1612 CTYPE ("nblist update frequency");
1613 ITYPE ("nstlist", ir->nstlist, 10);
1614 CTYPE ("ns algorithm (simple or grid)");
1615 EETYPE("ns-type", ir->ns_type, ens_names);
1616 /* set ndelta to the optimal value of 2 */
1618 CTYPE ("Periodic boundary conditions: xyz, no, xy");
1619 EETYPE("pbc", ir->ePBC, epbc_names);
1620 EETYPE("periodic-molecules", ir->bPeriodicMols, yesno_names);
1621 CTYPE ("Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,");
1622 CTYPE ("a value of -1 means: use rlist");
1623 RTYPE("verlet-buffer-drift", ir->verletbuf_drift, 0.005);
1624 CTYPE ("nblist cut-off");
1625 RTYPE ("rlist", ir->rlist, -1);
1626 CTYPE ("long-range cut-off for switched potentials");
1627 RTYPE ("rlistlong", ir->rlistlong, -1);
1628 ITYPE ("nstcalclr", ir->nstcalclr, -1);
1630 /* Electrostatics */
1631 CCTYPE ("OPTIONS FOR ELECTROSTATICS AND VDW");
1632 CTYPE ("Method for doing electrostatics");
1633 EETYPE("coulombtype", ir->coulombtype, eel_names);
1634 EETYPE("coulomb-modifier", ir->coulomb_modifier, eintmod_names);
1635 CTYPE ("cut-off lengths");
1636 RTYPE ("rcoulomb-switch", ir->rcoulomb_switch, 0.0);
1637 RTYPE ("rcoulomb", ir->rcoulomb, -1);
1638 CTYPE ("Relative dielectric constant for the medium and the reaction field");
1639 RTYPE ("epsilon-r", ir->epsilon_r, 1.0);
1640 RTYPE ("epsilon-rf", ir->epsilon_rf, 0.0);
1641 CTYPE ("Method for doing Van der Waals");
1642 EETYPE("vdw-type", ir->vdwtype, evdw_names);
1643 EETYPE("vdw-modifier", ir->vdw_modifier, eintmod_names);
1644 CTYPE ("cut-off lengths");
1645 RTYPE ("rvdw-switch", ir->rvdw_switch, 0.0);
1646 RTYPE ("rvdw", ir->rvdw, -1);
1647 CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
1648 EETYPE("DispCorr", ir->eDispCorr, edispc_names);
1649 CTYPE ("Extension of the potential lookup tables beyond the cut-off");
1650 RTYPE ("table-extension", ir->tabext, 1.0);
1651 CTYPE ("Seperate tables between energy group pairs");
1652 STYPE ("energygrp-table", egptable, NULL);
1653 CTYPE ("Spacing for the PME/PPPM FFT grid");
1654 RTYPE ("fourierspacing", ir->fourier_spacing,0.12);
1655 CTYPE ("FFT grid size, when a value is 0 fourierspacing will be used");
1656 ITYPE ("fourier-nx", ir->nkx, 0);
1657 ITYPE ("fourier-ny", ir->nky, 0);
1658 ITYPE ("fourier-nz", ir->nkz, 0);
1659 CTYPE ("EWALD/PME/PPPM parameters");
1660 ITYPE ("pme-order", ir->pme_order, 4);
1661 RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
1662 EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
1663 RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
1664 EETYPE("optimize-fft",ir->bOptFFT, yesno_names);
1666 CCTYPE("IMPLICIT SOLVENT ALGORITHM");
1667 EETYPE("implicit-solvent", ir->implicit_solvent, eis_names);
1669 CCTYPE ("GENERALIZED BORN ELECTROSTATICS");
1670 CTYPE ("Algorithm for calculating Born radii");
1671 EETYPE("gb-algorithm", ir->gb_algorithm, egb_names);
1672 CTYPE ("Frequency of calculating the Born radii inside rlist");
1673 ITYPE ("nstgbradii", ir->nstgbradii, 1);
1674 CTYPE ("Cutoff for Born radii calculation; the contribution from atoms");
1675 CTYPE ("between rlist and rgbradii is updated every nstlist steps");
1676 RTYPE ("rgbradii", ir->rgbradii, 1.0);
1677 CTYPE ("Dielectric coefficient of the implicit solvent");
1678 RTYPE ("gb-epsilon-solvent",ir->gb_epsilon_solvent, 80.0);
1679 CTYPE ("Salt concentration in M for Generalized Born models");
1680 RTYPE ("gb-saltconc", ir->gb_saltconc, 0.0);
1681 CTYPE ("Scaling factors used in the OBC GB model. Default values are OBC(II)");
1682 RTYPE ("gb-obc-alpha", ir->gb_obc_alpha, 1.0);
1683 RTYPE ("gb-obc-beta", ir->gb_obc_beta, 0.8);
1684 RTYPE ("gb-obc-gamma", ir->gb_obc_gamma, 4.85);
1685 RTYPE ("gb-dielectric-offset", ir->gb_dielectric_offset, 0.009);
1686 EETYPE("sa-algorithm", ir->sa_algorithm, esa_names);
1687 CTYPE ("Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA");
1688 CTYPE ("The value -1 will set default value for Still/HCT/OBC GB-models.");
1689 RTYPE ("sa-surface-tension", ir->sa_surface_tension, -1);
1691 /* Coupling stuff */
1692 CCTYPE ("OPTIONS FOR WEAK COUPLING ALGORITHMS");
1693 CTYPE ("Temperature coupling");
1694 EETYPE("tcoupl", ir->etc, etcoupl_names);
1695 ITYPE ("nsttcouple", ir->nsttcouple, -1);
1696 ITYPE("nh-chain-length", ir->opts.nhchainlength, NHCHAINLENGTH);
1697 EETYPE("print-nose-hoover-chain-variables", ir->bPrintNHChains, yesno_names);
1698 CTYPE ("Groups to couple separately");
1699 STYPE ("tc-grps", tcgrps, NULL);
1700 CTYPE ("Time constant (ps) and reference temperature (K)");
1701 STYPE ("tau-t", tau_t, NULL);
1702 STYPE ("ref-t", ref_t, NULL);
1703 CTYPE ("pressure coupling");
1704 EETYPE("pcoupl", ir->epc, epcoupl_names);
1705 EETYPE("pcoupltype", ir->epct, epcoupltype_names);
1706 ITYPE ("nstpcouple", ir->nstpcouple, -1);
1707 CTYPE ("Time constant (ps), compressibility (1/bar) and reference P (bar)");
1708 RTYPE ("tau-p", ir->tau_p, 1.0);
1709 STYPE ("compressibility", dumstr[0], NULL);
1710 STYPE ("ref-p", dumstr[1], NULL);
1711 CTYPE ("Scaling of reference coordinates, No, All or COM");
1712 EETYPE ("refcoord-scaling",ir->refcoord_scaling,erefscaling_names);
1715 CCTYPE ("OPTIONS FOR QMMM calculations");
1716 EETYPE("QMMM", ir->bQMMM, yesno_names);
1717 CTYPE ("Groups treated Quantum Mechanically");
1718 STYPE ("QMMM-grps", QMMM, NULL);
1719 CTYPE ("QM method");
1720 STYPE("QMmethod", QMmethod, NULL);
1721 CTYPE ("QMMM scheme");
1722 EETYPE("QMMMscheme", ir->QMMMscheme, eQMMMscheme_names);
1723 CTYPE ("QM basisset");
1724 STYPE("QMbasis", QMbasis, NULL);
1725 CTYPE ("QM charge");
1726 STYPE ("QMcharge", QMcharge,NULL);
1727 CTYPE ("QM multiplicity");
1728 STYPE ("QMmult", QMmult,NULL);
1729 CTYPE ("Surface Hopping");
1730 STYPE ("SH", bSH, NULL);
1731 CTYPE ("CAS space options");
1732 STYPE ("CASorbitals", CASorbitals, NULL);
1733 STYPE ("CASelectrons", CASelectrons, NULL);
1734 STYPE ("SAon", SAon, NULL);
1735 STYPE ("SAoff",SAoff,NULL);
1736 STYPE ("SAsteps", SAsteps, NULL);
1737 CTYPE ("Scale factor for MM charges");
1738 RTYPE ("MMChargeScaleFactor", ir->scalefactor, 1.0);
1739 CTYPE ("Optimization of QM subsystem");
1740 STYPE ("bOPT", bOPT, NULL);
1741 STYPE ("bTS", bTS, NULL);
1743 /* Simulated annealing */
1744 CCTYPE("SIMULATED ANNEALING");
1745 CTYPE ("Type of annealing for each temperature group (no/single/periodic)");
1746 STYPE ("annealing", anneal, NULL);
1747 CTYPE ("Number of time points to use for specifying annealing in each group");
1748 STYPE ("annealing-npoints", anneal_npoints, NULL);
1749 CTYPE ("List of times at the annealing points for each group");
1750 STYPE ("annealing-time", anneal_time, NULL);
1751 CTYPE ("Temp. at each annealing point, for each group.");
1752 STYPE ("annealing-temp", anneal_temp, NULL);
1755 CCTYPE ("GENERATE VELOCITIES FOR STARTUP RUN");
1756 EETYPE("gen-vel", opts->bGenVel, yesno_names);
1757 RTYPE ("gen-temp", opts->tempi, 300.0);
1758 ITYPE ("gen-seed", opts->seed, 173529);
1761 CCTYPE ("OPTIONS FOR BONDS");
1762 EETYPE("constraints", opts->nshake, constraints);
1763 CTYPE ("Type of constraint algorithm");
1764 EETYPE("constraint-algorithm", ir->eConstrAlg, econstr_names);
1765 CTYPE ("Do not constrain the start configuration");
1766 EETYPE("continuation", ir->bContinuation, yesno_names);
1767 CTYPE ("Use successive overrelaxation to reduce the number of shake iterations");
1768 EETYPE("Shake-SOR", ir->bShakeSOR, yesno_names);
1769 CTYPE ("Relative tolerance of shake");
1770 RTYPE ("shake-tol", ir->shake_tol, 0.0001);
1771 CTYPE ("Highest order in the expansion of the constraint coupling matrix");
1772 ITYPE ("lincs-order", ir->nProjOrder, 4);
1773 CTYPE ("Number of iterations in the final step of LINCS. 1 is fine for");
1774 CTYPE ("normal simulations, but use 2 to conserve energy in NVE runs.");
1775 CTYPE ("For energy minimization with constraints it should be 4 to 8.");
1776 ITYPE ("lincs-iter", ir->nLincsIter, 1);
1777 CTYPE ("Lincs will write a warning to the stderr if in one step a bond");
1778 CTYPE ("rotates over more degrees than");
1779 RTYPE ("lincs-warnangle", ir->LincsWarnAngle, 30.0);
1780 CTYPE ("Convert harmonic bonds to morse potentials");
1781 EETYPE("morse", opts->bMorse,yesno_names);
1783 /* Energy group exclusions */
1784 CCTYPE ("ENERGY GROUP EXCLUSIONS");
1785 CTYPE ("Pairs of energy groups for which all non-bonded interactions are excluded");
1786 STYPE ("energygrp-excl", egpexcl, NULL);
1790 CTYPE ("Number of walls, type, atom types, densities and box-z scale factor for Ewald");
1791 ITYPE ("nwall", ir->nwall, 0);
1792 EETYPE("wall-type", ir->wall_type, ewt_names);
1793 RTYPE ("wall-r-linpot", ir->wall_r_linpot, -1);
1794 STYPE ("wall-atomtype", wall_atomtype, NULL);
1795 STYPE ("wall-density", wall_density, NULL);
1796 RTYPE ("wall-ewald-zfac", ir->wall_ewald_zfac, 3);
1799 CCTYPE("COM PULLING");
1800 CTYPE("Pull type: no, umbrella, constraint or constant-force");
1801 EETYPE("pull", ir->ePull, epull_names);
1802 if (ir->ePull != epullNO) {
1804 pull_grp = read_pullparams(&ninp,&inp,ir->pull,&opts->pull_start,wi);
1807 /* Enforced rotation */
1808 CCTYPE("ENFORCED ROTATION");
1809 CTYPE("Enforced rotation: No or Yes");
1810 EETYPE("rotation", ir->bRot, yesno_names);
1813 rot_grp = read_rotparams(&ninp,&inp,ir->rot,wi);
1817 CCTYPE("NMR refinement stuff");
1818 CTYPE ("Distance restraints type: No, Simple or Ensemble");
1819 EETYPE("disre", ir->eDisre, edisre_names);
1820 CTYPE ("Force weighting of pairs in one distance restraint: Conservative or Equal");
1821 EETYPE("disre-weighting", ir->eDisreWeighting, edisreweighting_names);
1822 CTYPE ("Use sqrt of the time averaged times the instantaneous violation");
1823 EETYPE("disre-mixed", ir->bDisreMixed, yesno_names);
1824 RTYPE ("disre-fc", ir->dr_fc, 1000.0);
1825 RTYPE ("disre-tau", ir->dr_tau, 0.0);
1826 CTYPE ("Output frequency for pair distances to energy file");
1827 ITYPE ("nstdisreout", ir->nstdisreout, 100);
1828 CTYPE ("Orientation restraints: No or Yes");
1829 EETYPE("orire", opts->bOrire, yesno_names);
1830 CTYPE ("Orientation restraints force constant and tau for time averaging");
1831 RTYPE ("orire-fc", ir->orires_fc, 0.0);
1832 RTYPE ("orire-tau", ir->orires_tau, 0.0);
1833 STYPE ("orire-fitgrp",orirefitgrp, NULL);
1834 CTYPE ("Output frequency for trace(SD) and S to energy file");
1835 ITYPE ("nstorireout", ir->nstorireout, 100);
1837 /* free energy variables */
1838 CCTYPE ("Free energy variables");
1839 EETYPE("free-energy", ir->efep, efep_names);
1840 STYPE ("couple-moltype", couple_moltype, NULL);
1841 EETYPE("couple-lambda0", opts->couple_lam0, couple_lam);
1842 EETYPE("couple-lambda1", opts->couple_lam1, couple_lam);
1843 EETYPE("couple-intramol", opts->bCoupleIntra, yesno_names);
1845 RTYPE ("init-lambda", fep->init_lambda,-1); /* start with -1 so
1847 it was not entered */
1848 ITYPE ("init-lambda-state", fep->init_fep_state,0);
1849 RTYPE ("delta-lambda",fep->delta_lambda,0.0);
1850 ITYPE ("nstdhdl",fep->nstdhdl, 100);
1851 STYPE ("fep-lambdas", fep_lambda[efptFEP], NULL);
1852 STYPE ("mass-lambdas", fep_lambda[efptMASS], NULL);
1853 STYPE ("coul-lambdas", fep_lambda[efptCOUL], NULL);
1854 STYPE ("vdw-lambdas", fep_lambda[efptVDW], NULL);
1855 STYPE ("bonded-lambdas", fep_lambda[efptBONDED], NULL);
1856 STYPE ("restraint-lambdas", fep_lambda[efptRESTRAINT], NULL);
1857 STYPE ("temperature-lambdas", fep_lambda[efptTEMPERATURE], NULL);
1858 STYPE ("init-lambda-weights",lambda_weights,NULL);
1859 EETYPE("dhdl-print-energy", fep->bPrintEnergy, yesno_names);
1860 RTYPE ("sc-alpha",fep->sc_alpha,0.0);
1861 ITYPE ("sc-power",fep->sc_power,1);
1862 RTYPE ("sc-r-power",fep->sc_r_power,6.0);
1863 RTYPE ("sc-sigma",fep->sc_sigma,0.3);
1864 EETYPE("sc-coul",fep->bScCoul,yesno_names);
1865 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
1866 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
1867 EETYPE("separate-dhdl-file", fep->separate_dhdl_file,
1868 separate_dhdl_file_names);
1869 EETYPE("dhdl-derivatives", fep->dhdl_derivatives, dhdl_derivatives_names);
1870 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
1871 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
1873 /* Non-equilibrium MD stuff */
1874 CCTYPE("Non-equilibrium MD stuff");
1875 STYPE ("acc-grps", accgrps, NULL);
1876 STYPE ("accelerate", acc, NULL);
1877 STYPE ("freezegrps", freeze, NULL);
1878 STYPE ("freezedim", frdim, NULL);
1879 RTYPE ("cos-acceleration", ir->cos_accel, 0);
1880 STYPE ("deform", deform, NULL);
1882 /* simulated tempering variables */
1883 CCTYPE("simulated tempering variables");
1884 EETYPE("simulated-tempering",ir->bSimTemp,yesno_names);
1885 EETYPE("simulated-tempering-scaling",ir->simtempvals->eSimTempScale,esimtemp_names);
1886 RTYPE("sim-temp-low",ir->simtempvals->simtemp_low,300.0);
1887 RTYPE("sim-temp-high",ir->simtempvals->simtemp_high,300.0);
1889 /* expanded ensemble variables */
1890 if (ir->efep==efepEXPANDED || ir->bSimTemp)
1892 read_expandedparams(&ninp,&inp,expand,wi);
1895 /* Electric fields */
1896 CCTYPE("Electric fields");
1897 CTYPE ("Format is number of terms (int) and for all terms an amplitude (real)");
1898 CTYPE ("and a phase angle (real)");
1899 STYPE ("E-x", efield_x, NULL);
1900 STYPE ("E-xt", efield_xt, NULL);
1901 STYPE ("E-y", efield_y, NULL);
1902 STYPE ("E-yt", efield_yt, NULL);
1903 STYPE ("E-z", efield_z, NULL);
1904 STYPE ("E-zt", efield_zt, NULL);
1906 /* AdResS defined thingies */
1907 CCTYPE ("AdResS parameters");
1908 EETYPE("adress", ir->bAdress, yesno_names);
1911 read_adressparams(&ninp,&inp,ir->adress,wi);
1914 /* User defined thingies */
1915 CCTYPE ("User defined thingies");
1916 STYPE ("user1-grps", user1, NULL);
1917 STYPE ("user2-grps", user2, NULL);
1918 ITYPE ("userint1", ir->userint1, 0);
1919 ITYPE ("userint2", ir->userint2, 0);
1920 ITYPE ("userint3", ir->userint3, 0);
1921 ITYPE ("userint4", ir->userint4, 0);
1922 RTYPE ("userreal1", ir->userreal1, 0);
1923 RTYPE ("userreal2", ir->userreal2, 0);
1924 RTYPE ("userreal3", ir->userreal3, 0);
1925 RTYPE ("userreal4", ir->userreal4, 0);
1928 write_inpfile(mdparout,ninp,inp,FALSE,wi);
1929 for (i=0; (i<ninp); i++) {
1931 sfree(inp[i].value);
1935 /* Process options if necessary */
1936 for(m=0; m<2; m++) {
1937 for(i=0; i<2*DIM; i++)
1942 if (sscanf(dumstr[m],"%lf",&(dumdub[m][XX]))!=1) {
1943 warning_error(wi,"Pressure coupling not enough values (I need 1)");
1945 dumdub[m][YY]=dumdub[m][ZZ]=dumdub[m][XX];
1947 case epctSEMIISOTROPIC:
1948 case epctSURFACETENSION:
1949 if (sscanf(dumstr[m],"%lf%lf",
1950 &(dumdub[m][XX]),&(dumdub[m][ZZ]))!=2) {
1951 warning_error(wi,"Pressure coupling not enough values (I need 2)");
1953 dumdub[m][YY]=dumdub[m][XX];
1955 case epctANISOTROPIC:
1956 if (sscanf(dumstr[m],"%lf%lf%lf%lf%lf%lf",
1957 &(dumdub[m][XX]),&(dumdub[m][YY]),&(dumdub[m][ZZ]),
1958 &(dumdub[m][3]),&(dumdub[m][4]),&(dumdub[m][5]))!=6) {
1959 warning_error(wi,"Pressure coupling not enough values (I need 6)");
1963 gmx_fatal(FARGS,"Pressure coupling type %s not implemented yet",
1964 epcoupltype_names[ir->epct]);
1968 clear_mat(ir->ref_p);
1969 clear_mat(ir->compress);
1970 for(i=0; i<DIM; i++) {
1971 ir->ref_p[i][i] = dumdub[1][i];
1972 ir->compress[i][i] = dumdub[0][i];
1974 if (ir->epct == epctANISOTROPIC) {
1975 ir->ref_p[XX][YY] = dumdub[1][3];
1976 ir->ref_p[XX][ZZ] = dumdub[1][4];
1977 ir->ref_p[YY][ZZ] = dumdub[1][5];
1978 if (ir->ref_p[XX][YY]!=0 && ir->ref_p[XX][ZZ]!=0 && ir->ref_p[YY][ZZ]!=0) {
1979 warning(wi,"All off-diagonal reference pressures are non-zero. Are you sure you want to apply a threefold shear stress?\n");
1981 ir->compress[XX][YY] = dumdub[0][3];
1982 ir->compress[XX][ZZ] = dumdub[0][4];
1983 ir->compress[YY][ZZ] = dumdub[0][5];
1984 for(i=0; i<DIM; i++) {
1985 for(m=0; m<i; m++) {
1986 ir->ref_p[i][m] = ir->ref_p[m][i];
1987 ir->compress[i][m] = ir->compress[m][i];
1992 if (ir->comm_mode == ecmNO)
1995 opts->couple_moltype = NULL;
1996 if (strlen(couple_moltype) > 0)
1998 if (ir->efep != efepNO)
2000 opts->couple_moltype = strdup(couple_moltype);
2001 if (opts->couple_lam0 == opts->couple_lam1)
2003 warning(wi,"The lambda=0 and lambda=1 states for coupling are identical");
2005 if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE ||
2006 opts->couple_lam1 == ecouplamNONE))
2008 warning(wi,"For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used");
2013 warning(wi,"Can not couple a molecule with free_energy = no");
2016 /* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
2017 if (ir->efep != efepNO) {
2018 if (fep->delta_lambda > 0) {
2019 ir->efep = efepSLOWGROWTH;
2024 fep->bPrintEnergy = TRUE;
2025 /* always print out the energy to dhdl if we are doing expanded ensemble, since we need the total energy
2026 if the temperature is changing. */
2029 if ((ir->efep != efepNO) || ir->bSimTemp)
2031 ir->bExpanded = FALSE;
2032 if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
2034 ir->bExpanded = TRUE;
2036 do_fep_params(ir,fep_lambda,lambda_weights);
2037 if (ir->bSimTemp) { /* done after fep params */
2038 do_simtemp_params(ir);
2043 ir->fepvals->n_lambda = 0;
2046 /* WALL PARAMETERS */
2048 do_wall_params(ir,wall_atomtype,wall_density,opts);
2050 /* ORIENTATION RESTRAINT PARAMETERS */
2052 if (opts->bOrire && str_nelem(orirefitgrp,MAXPTR,NULL)!=1) {
2053 warning_error(wi,"ERROR: Need one orientation restraint fit group\n");
2056 /* DEFORMATION PARAMETERS */
2058 clear_mat(ir->deform);
2063 m = sscanf(deform,"%lf %lf %lf %lf %lf %lf",
2064 &(dumdub[0][0]),&(dumdub[0][1]),&(dumdub[0][2]),
2065 &(dumdub[0][3]),&(dumdub[0][4]),&(dumdub[0][5]));
2068 ir->deform[i][i] = dumdub[0][i];
2070 ir->deform[YY][XX] = dumdub[0][3];
2071 ir->deform[ZZ][XX] = dumdub[0][4];
2072 ir->deform[ZZ][YY] = dumdub[0][5];
2073 if (ir->epc != epcNO) {
2076 if (ir->deform[i][j]!=0 && ir->compress[i][j]!=0) {
2077 warning_error(wi,"A box element has deform set and compressibility > 0");
2081 if (ir->deform[i][j]!=0) {
2082 for(m=j; m<DIM; m++)
2083 if (ir->compress[m][j]!=0) {
2084 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.");
2085 warning(wi,warn_buf);
2094 static int search_QMstring(char *s,int ng,const char *gn[])
2096 /* same as normal search_string, but this one searches QM strings */
2099 for(i=0; (i<ng); i++)
2100 if (gmx_strcasecmp(s,gn[i]) == 0)
2103 gmx_fatal(FARGS,"this QM method or basisset (%s) is not implemented\n!",s);
2107 } /* search_QMstring */
2110 int search_string(char *s,int ng,char *gn[])
2114 for(i=0; (i<ng); i++)
2116 if (gmx_strcasecmp(s,gn[i]) == 0)
2123 "Group %s referenced in the .mdp file was not found in the index file.\n"
2124 "Group names must match either [moleculetype] names or custom index group\n"
2125 "names, in which case you must supply an index file to the '-n' option\n"
2132 static gmx_bool do_numbering(int natoms,gmx_groups_t *groups,int ng,char *ptrs[],
2133 t_blocka *block,char *gnames[],
2134 int gtype,int restnm,
2135 int grptp,gmx_bool bVerbose,
2138 unsigned short *cbuf;
2139 t_grps *grps=&(groups->grps[gtype]);
2140 int i,j,gid,aj,ognr,ntot=0;
2143 char warn_buf[STRLEN];
2147 fprintf(debug,"Starting numbering %d groups of type %d\n",ng,gtype);
2150 title = gtypes[gtype];
2153 /* Mark all id's as not set */
2154 for(i=0; (i<natoms); i++)
2159 snew(grps->nm_ind,ng+1); /* +1 for possible rest group */
2160 for(i=0; (i<ng); i++)
2162 /* Lookup the group name in the block structure */
2163 gid = search_string(ptrs[i],block->nr,gnames);
2164 if ((grptp != egrptpONE) || (i == 0))
2166 grps->nm_ind[grps->nr++]=gid;
2170 fprintf(debug,"Found gid %d for group %s\n",gid,ptrs[i]);
2173 /* Now go over the atoms in the group */
2174 for(j=block->index[gid]; (j<block->index[gid+1]); j++)
2179 /* Range checking */
2180 if ((aj < 0) || (aj >= natoms))
2182 gmx_fatal(FARGS,"Invalid atom number %d in indexfile",aj);
2184 /* Lookup up the old group number */
2188 gmx_fatal(FARGS,"Atom %d in multiple %s groups (%d and %d)",
2189 aj+1,title,ognr+1,i+1);
2193 /* Store the group number in buffer */
2194 if (grptp == egrptpONE)
2207 /* Now check whether we have done all atoms */
2211 if (grptp == egrptpALL)
2213 gmx_fatal(FARGS,"%d atoms are not part of any of the %s groups",
2216 else if (grptp == egrptpPART)
2218 sprintf(warn_buf,"%d atoms are not part of any of the %s groups",
2220 warning_note(wi,warn_buf);
2222 /* Assign all atoms currently unassigned to a rest group */
2223 for(j=0; (j<natoms); j++)
2225 if (cbuf[j] == NOGID)
2231 if (grptp != egrptpPART)
2236 "Making dummy/rest group for %s containing %d elements\n",
2239 /* Add group name "rest" */
2240 grps->nm_ind[grps->nr] = restnm;
2242 /* Assign the rest name to all atoms not currently assigned to a group */
2243 for(j=0; (j<natoms); j++)
2245 if (cbuf[j] == NOGID)
2254 if (grps->nr == 1 && (ntot == 0 || ntot == natoms))
2256 /* All atoms are part of one (or no) group, no index required */
2257 groups->ngrpnr[gtype] = 0;
2258 groups->grpnr[gtype] = NULL;
2262 groups->ngrpnr[gtype] = natoms;
2263 snew(groups->grpnr[gtype],natoms);
2264 for(j=0; (j<natoms); j++)
2266 groups->grpnr[gtype][j] = cbuf[j];
2272 return (bRest && grptp == egrptpPART);
2275 static void calc_nrdf(gmx_mtop_t *mtop,t_inputrec *ir,char **gnames)
2278 gmx_groups_t *groups;
2280 int natoms,ai,aj,i,j,d,g,imin,jmin,nc;
2282 int *nrdf2,*na_vcm,na_tot;
2283 double *nrdf_tc,*nrdf_vcm,nrdf_uc,n_sub=0;
2284 gmx_mtop_atomloop_all_t aloop;
2286 int mb,mol,ftype,as;
2287 gmx_molblock_t *molb;
2288 gmx_moltype_t *molt;
2291 * First calc 3xnr-atoms for each group
2292 * then subtract half a degree of freedom for each constraint
2294 * Only atoms and nuclei contribute to the degrees of freedom...
2299 groups = &mtop->groups;
2300 natoms = mtop->natoms;
2302 /* Allocate one more for a possible rest group */
2303 /* We need to sum degrees of freedom into doubles,
2304 * since floats give too low nrdf's above 3 million atoms.
2306 snew(nrdf_tc,groups->grps[egcTC].nr+1);
2307 snew(nrdf_vcm,groups->grps[egcVCM].nr+1);
2308 snew(na_vcm,groups->grps[egcVCM].nr+1);
2310 for(i=0; i<groups->grps[egcTC].nr; i++)
2312 for(i=0; i<groups->grps[egcVCM].nr+1; i++)
2316 aloop = gmx_mtop_atomloop_all_init(mtop);
2317 while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
2319 if (atom->ptype == eptAtom || atom->ptype == eptNucleus) {
2320 g = ggrpnr(groups,egcFREEZE,i);
2321 /* Double count nrdf for particle i */
2322 for(d=0; d<DIM; d++) {
2323 if (opts->nFreeze[g][d] == 0) {
2327 nrdf_tc [ggrpnr(groups,egcTC ,i)] += 0.5*nrdf2[i];
2328 nrdf_vcm[ggrpnr(groups,egcVCM,i)] += 0.5*nrdf2[i];
2333 for(mb=0; mb<mtop->nmolblock; mb++) {
2334 molb = &mtop->molblock[mb];
2335 molt = &mtop->moltype[molb->type];
2336 atom = molt->atoms.atom;
2337 for(mol=0; mol<molb->nmol; mol++) {
2338 for (ftype=F_CONSTR; ftype<=F_CONSTRNC; ftype++) {
2339 ia = molt->ilist[ftype].iatoms;
2340 for(i=0; i<molt->ilist[ftype].nr; ) {
2341 /* Subtract degrees of freedom for the constraints,
2342 * if the particles still have degrees of freedom left.
2343 * If one of the particles is a vsite or a shell, then all
2344 * constraint motion will go there, but since they do not
2345 * contribute to the constraints the degrees of freedom do not
2350 if (((atom[ia[1]].ptype == eptNucleus) ||
2351 (atom[ia[1]].ptype == eptAtom)) &&
2352 ((atom[ia[2]].ptype == eptNucleus) ||
2353 (atom[ia[2]].ptype == eptAtom))) {
2362 imin = min(imin,nrdf2[ai]);
2363 jmin = min(jmin,nrdf2[aj]);
2366 nrdf_tc [ggrpnr(groups,egcTC ,ai)] -= 0.5*imin;
2367 nrdf_tc [ggrpnr(groups,egcTC ,aj)] -= 0.5*jmin;
2368 nrdf_vcm[ggrpnr(groups,egcVCM,ai)] -= 0.5*imin;
2369 nrdf_vcm[ggrpnr(groups,egcVCM,aj)] -= 0.5*jmin;
2371 ia += interaction_function[ftype].nratoms+1;
2372 i += interaction_function[ftype].nratoms+1;
2375 ia = molt->ilist[F_SETTLE].iatoms;
2376 for(i=0; i<molt->ilist[F_SETTLE].nr; ) {
2377 /* Subtract 1 dof from every atom in the SETTLE */
2378 for(j=0; j<3; j++) {
2380 imin = min(2,nrdf2[ai]);
2382 nrdf_tc [ggrpnr(groups,egcTC ,ai)] -= 0.5*imin;
2383 nrdf_vcm[ggrpnr(groups,egcVCM,ai)] -= 0.5*imin;
2388 as += molt->atoms.nr;
2392 if (ir->ePull == epullCONSTRAINT) {
2393 /* Correct nrdf for the COM constraints.
2394 * We correct using the TC and VCM group of the first atom
2395 * in the reference and pull group. If atoms in one pull group
2396 * belong to different TC or VCM groups it is anyhow difficult
2397 * to determine the optimal nrdf assignment.
2400 if (pull->eGeom == epullgPOS) {
2402 for(i=0; i<DIM; i++) {
2409 for(i=0; i<pull->ngrp; i++) {
2411 if (pull->grp[0].nat > 0) {
2412 /* Subtract 1/2 dof from the reference group */
2413 ai = pull->grp[0].ind[0];
2414 if (nrdf_tc[ggrpnr(groups,egcTC,ai)] > 1) {
2415 nrdf_tc [ggrpnr(groups,egcTC ,ai)] -= 0.5;
2416 nrdf_vcm[ggrpnr(groups,egcVCM,ai)] -= 0.5;
2420 /* Subtract 1/2 dof from the pulled group */
2421 ai = pull->grp[1+i].ind[0];
2422 nrdf_tc [ggrpnr(groups,egcTC ,ai)] -= 0.5*imin;
2423 nrdf_vcm[ggrpnr(groups,egcVCM,ai)] -= 0.5*imin;
2424 if (nrdf_tc[ggrpnr(groups,egcTC,ai)] < 0)
2425 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)]]);
2429 if (ir->nstcomm != 0) {
2430 /* Subtract 3 from the number of degrees of freedom in each vcm group
2431 * when com translation is removed and 6 when rotation is removed
2434 switch (ir->comm_mode) {
2436 n_sub = ndof_com(ir);
2443 gmx_incons("Checking comm_mode");
2446 for(i=0; i<groups->grps[egcTC].nr; i++) {
2447 /* Count the number of atoms of TC group i for every VCM group */
2448 for(j=0; j<groups->grps[egcVCM].nr+1; j++)
2451 for(ai=0; ai<natoms; ai++)
2452 if (ggrpnr(groups,egcTC,ai) == i) {
2453 na_vcm[ggrpnr(groups,egcVCM,ai)]++;
2456 /* Correct for VCM removal according to the fraction of each VCM
2457 * group present in this TC group.
2459 nrdf_uc = nrdf_tc[i];
2461 fprintf(debug,"T-group[%d] nrdf_uc = %g, n_sub = %g\n",
2465 for(j=0; j<groups->grps[egcVCM].nr+1; j++) {
2466 if (nrdf_vcm[j] > n_sub) {
2467 nrdf_tc[i] += nrdf_uc*((double)na_vcm[j]/(double)na_tot)*
2468 (nrdf_vcm[j] - n_sub)/nrdf_vcm[j];
2471 fprintf(debug," nrdf_vcm[%d] = %g, nrdf = %g\n",
2472 j,nrdf_vcm[j],nrdf_tc[i]);
2477 for(i=0; (i<groups->grps[egcTC].nr); i++) {
2478 opts->nrdf[i] = nrdf_tc[i];
2479 if (opts->nrdf[i] < 0)
2482 "Number of degrees of freedom in T-Coupling group %s is %.2f\n",
2483 gnames[groups->grps[egcTC].nm_ind[i]],opts->nrdf[i]);
2492 static void decode_cos(char *s,t_cosines *cosine,gmx_bool bTime)
2495 char format[STRLEN],f1[STRLEN];
2506 sscanf(t,"%d",&(cosine->n));
2507 if (cosine->n <= 0) {
2510 snew(cosine->a,cosine->n);
2511 snew(cosine->phi,cosine->n);
2513 sprintf(format,"%%*d");
2514 for(i=0; (i<cosine->n); i++) {
2516 strcat(f1,"%lf%lf");
2517 if (sscanf(t,f1,&a,&phi) < 2)
2518 gmx_fatal(FARGS,"Invalid input for electric field shift: '%s'",t);
2521 strcat(format,"%*lf%*lf");
2528 static gmx_bool do_egp_flag(t_inputrec *ir,gmx_groups_t *groups,
2529 const char *option,const char *val,int flag)
2531 /* The maximum number of energy group pairs would be MAXPTR*(MAXPTR+1)/2.
2532 * But since this is much larger than STRLEN, such a line can not be parsed.
2533 * The real maximum is the number of names that fit in a string: STRLEN/2.
2535 #define EGP_MAX (STRLEN/2)
2537 char *names[EGP_MAX];
2541 gnames = groups->grpname;
2543 nelem = str_nelem(val,EGP_MAX,names);
2545 gmx_fatal(FARGS,"The number of groups for %s is odd",option);
2546 nr = groups->grps[egcENER].nr;
2548 for(i=0; i<nelem/2; i++) {
2551 gmx_strcasecmp(names[2*i],*(gnames[groups->grps[egcENER].nm_ind[j]])))
2554 gmx_fatal(FARGS,"%s in %s is not an energy group\n",
2558 gmx_strcasecmp(names[2*i+1],*(gnames[groups->grps[egcENER].nm_ind[k]])))
2561 gmx_fatal(FARGS,"%s in %s is not an energy group\n",
2562 names[2*i+1],option);
2563 if ((j < nr) && (k < nr)) {
2564 ir->opts.egp_flags[nr*j+k] |= flag;
2565 ir->opts.egp_flags[nr*k+j] |= flag;
2573 void do_index(const char* mdparin, const char *ndx,
2576 t_inputrec *ir,rvec *v,
2580 gmx_groups_t *groups;
2584 char warnbuf[STRLEN],**gnames;
2585 int nr,ntcg,ntau_t,nref_t,nacc,nofg,nSA,nSA_points,nSA_time,nSA_temp;
2588 int nacg,nfreeze,nfrdim,nenergy,nvcm,nuser;
2589 char *ptr1[MAXPTR],*ptr2[MAXPTR],*ptr3[MAXPTR];
2592 gmx_bool bExcl,bTable,bSetTCpar,bAnneal,bRest;
2593 int nQMmethod,nQMbasis,nQMcharge,nQMmult,nbSH,nCASorb,nCASelec,
2594 nSAon,nSAoff,nSAsteps,nQMg,nbOPT,nbTS;
2595 char warn_buf[STRLEN];
2598 fprintf(stderr,"processing index file...\n");
2602 snew(grps->index,1);
2604 atoms_all = gmx_mtop_global_atoms(mtop);
2605 analyse(&atoms_all,grps,&gnames,FALSE,TRUE);
2606 free_t_atoms(&atoms_all,FALSE);
2608 grps = init_index(ndx,&gnames);
2611 groups = &mtop->groups;
2612 natoms = mtop->natoms;
2613 symtab = &mtop->symtab;
2615 snew(groups->grpname,grps->nr+1);
2617 for(i=0; (i<grps->nr); i++) {
2618 groups->grpname[i] = put_symtab(symtab,gnames[i]);
2620 groups->grpname[i] = put_symtab(symtab,"rest");
2622 srenew(gnames,grps->nr+1);
2623 gnames[restnm] = *(groups->grpname[i]);
2624 groups->ngrpname = grps->nr+1;
2626 set_warning_line(wi,mdparin,-1);
2628 ntau_t = str_nelem(tau_t,MAXPTR,ptr1);
2629 nref_t = str_nelem(ref_t,MAXPTR,ptr2);
2630 ntcg = str_nelem(tcgrps,MAXPTR,ptr3);
2631 if ((ntau_t != ntcg) || (nref_t != ntcg)) {
2632 gmx_fatal(FARGS,"Invalid T coupling input: %d groups, %d ref-t values and "
2633 "%d tau-t values",ntcg,nref_t,ntau_t);
2636 bSetTCpar = (ir->etc || EI_SD(ir->eI) || ir->eI==eiBD || EI_TPI(ir->eI));
2637 do_numbering(natoms,groups,ntcg,ptr3,grps,gnames,egcTC,
2638 restnm,bSetTCpar ? egrptpALL : egrptpALL_GENREST,bVerbose,wi);
2639 nr = groups->grps[egcTC].nr;
2641 snew(ir->opts.nrdf,nr);
2642 snew(ir->opts.tau_t,nr);
2643 snew(ir->opts.ref_t,nr);
2644 if (ir->eI==eiBD && ir->bd_fric==0) {
2645 fprintf(stderr,"bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
2652 gmx_fatal(FARGS,"Not enough ref-t and tau-t values!");
2656 for(i=0; (i<nr); i++)
2658 ir->opts.tau_t[i] = strtod(ptr1[i],NULL);
2659 if ((ir->eI == eiBD || ir->eI == eiSD2) && ir->opts.tau_t[i] <= 0)
2661 sprintf(warn_buf,"With integrator %s tau-t should be larger than 0",ei_names[ir->eI]);
2662 warning_error(wi,warn_buf);
2665 if (ir->etc != etcVRESCALE && ir->opts.tau_t[i] == 0)
2667 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.");
2670 if (ir->opts.tau_t[i] >= 0)
2672 tau_min = min(tau_min,ir->opts.tau_t[i]);
2675 if (ir->etc != etcNO && ir->nsttcouple == -1)
2677 ir->nsttcouple = ir_optimal_nsttcouple(ir);
2682 if ((ir->etc==etcNOSEHOOVER) && (ir->epc==epcBERENDSEN)) {
2683 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");
2685 if ((ir->epc==epcMTTK) && (ir->etc>etcNO))
2688 mincouple = ir->nsttcouple;
2689 if (ir->nstpcouple < mincouple)
2691 mincouple = ir->nstpcouple;
2693 ir->nstpcouple = mincouple;
2694 ir->nsttcouple = mincouple;
2695 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);
2696 warning_note(wi,warn_buf);
2699 /* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
2700 primarily for testing purposes, and does not work with temperature coupling other than 1 */
2702 if (ETC_ANDERSEN(ir->etc)) {
2703 if (ir->nsttcouple != 1) {
2705 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");
2706 warning_note(wi,warn_buf);
2709 nstcmin = tcouple_min_integration_steps(ir->etc);
2712 if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin)
2714 sprintf(warn_buf,"For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
2715 ETCOUPLTYPE(ir->etc),
2717 ir->nsttcouple*ir->delta_t);
2718 warning(wi,warn_buf);
2721 for(i=0; (i<nr); i++)
2723 ir->opts.ref_t[i] = strtod(ptr2[i],NULL);
2724 if (ir->opts.ref_t[i] < 0)
2726 gmx_fatal(FARGS,"ref-t for group %d negative",i);
2729 /* set the lambda mc temperature to the md integrator temperature (which should be defined
2730 if we are in this conditional) if mc_temp is negative */
2731 if (ir->expandedvals->mc_temp < 0)
2733 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */
2737 /* Simulated annealing for each group. There are nr groups */
2738 nSA = str_nelem(anneal,MAXPTR,ptr1);
2739 if (nSA == 1 && (ptr1[0][0]=='n' || ptr1[0][0]=='N'))
2741 if(nSA>0 && nSA != nr)
2742 gmx_fatal(FARGS,"Not enough annealing values: %d (for %d groups)\n",nSA,nr);
2744 snew(ir->opts.annealing,nr);
2745 snew(ir->opts.anneal_npoints,nr);
2746 snew(ir->opts.anneal_time,nr);
2747 snew(ir->opts.anneal_temp,nr);
2749 ir->opts.annealing[i]=eannNO;
2750 ir->opts.anneal_npoints[i]=0;
2751 ir->opts.anneal_time[i]=NULL;
2752 ir->opts.anneal_temp[i]=NULL;
2757 if(ptr1[i][0]=='n' || ptr1[i][0]=='N') {
2758 ir->opts.annealing[i]=eannNO;
2759 } else if(ptr1[i][0]=='s'|| ptr1[i][0]=='S') {
2760 ir->opts.annealing[i]=eannSINGLE;
2762 } else if(ptr1[i][0]=='p'|| ptr1[i][0]=='P') {
2763 ir->opts.annealing[i]=eannPERIODIC;
2768 /* Read the other fields too */
2769 nSA_points = str_nelem(anneal_npoints,MAXPTR,ptr1);
2771 gmx_fatal(FARGS,"Found %d annealing-npoints values for %d groups\n",nSA_points,nSA);
2772 for(k=0,i=0;i<nr;i++) {
2773 ir->opts.anneal_npoints[i]=strtol(ptr1[i],NULL,10);
2774 if(ir->opts.anneal_npoints[i]==1)
2775 gmx_fatal(FARGS,"Please specify at least a start and an end point for annealing\n");
2776 snew(ir->opts.anneal_time[i],ir->opts.anneal_npoints[i]);
2777 snew(ir->opts.anneal_temp[i],ir->opts.anneal_npoints[i]);
2778 k += ir->opts.anneal_npoints[i];
2781 nSA_time = str_nelem(anneal_time,MAXPTR,ptr1);
2783 gmx_fatal(FARGS,"Found %d annealing-time values, wanter %d\n",nSA_time,k);
2784 nSA_temp = str_nelem(anneal_temp,MAXPTR,ptr2);
2786 gmx_fatal(FARGS,"Found %d annealing-temp values, wanted %d\n",nSA_temp,k);
2788 for(i=0,k=0;i<nr;i++) {
2790 for(j=0;j<ir->opts.anneal_npoints[i];j++) {
2791 ir->opts.anneal_time[i][j]=strtod(ptr1[k],NULL);
2792 ir->opts.anneal_temp[i][j]=strtod(ptr2[k],NULL);
2794 if(ir->opts.anneal_time[i][0] > (ir->init_t+GMX_REAL_EPS))
2795 gmx_fatal(FARGS,"First time point for annealing > init_t.\n");
2798 if(ir->opts.anneal_time[i][j]<ir->opts.anneal_time[i][j-1])
2799 gmx_fatal(FARGS,"Annealing timepoints out of order: t=%f comes after t=%f\n",
2800 ir->opts.anneal_time[i][j],ir->opts.anneal_time[i][j-1]);
2802 if(ir->opts.anneal_temp[i][j]<0)
2803 gmx_fatal(FARGS,"Found negative temperature in annealing: %f\n",ir->opts.anneal_temp[i][j]);
2807 /* Print out some summary information, to make sure we got it right */
2808 for(i=0,k=0;i<nr;i++) {
2809 if(ir->opts.annealing[i]!=eannNO) {
2810 j = groups->grps[egcTC].nm_ind[i];
2811 fprintf(stderr,"Simulated annealing for group %s: %s, %d timepoints\n",
2812 *(groups->grpname[j]),eann_names[ir->opts.annealing[i]],
2813 ir->opts.anneal_npoints[i]);
2814 fprintf(stderr,"Time (ps) Temperature (K)\n");
2815 /* All terms except the last one */
2816 for(j=0;j<(ir->opts.anneal_npoints[i]-1);j++)
2817 fprintf(stderr,"%9.1f %5.1f\n",ir->opts.anneal_time[i][j],ir->opts.anneal_temp[i][j]);
2819 /* Finally the last one */
2820 j = ir->opts.anneal_npoints[i]-1;
2821 if(ir->opts.annealing[i]==eannSINGLE)
2822 fprintf(stderr,"%9.1f- %5.1f\n",ir->opts.anneal_time[i][j],ir->opts.anneal_temp[i][j]);
2824 fprintf(stderr,"%9.1f %5.1f\n",ir->opts.anneal_time[i][j],ir->opts.anneal_temp[i][j]);
2825 if(fabs(ir->opts.anneal_temp[i][j]-ir->opts.anneal_temp[i][0])>GMX_REAL_EPS)
2826 warning_note(wi,"There is a temperature jump when your annealing loops back.\n");
2834 if (ir->ePull != epullNO) {
2835 make_pull_groups(ir->pull,pull_grp,grps,gnames);
2839 make_rotation_groups(ir->rot,rot_grp,grps,gnames);
2842 nacc = str_nelem(acc,MAXPTR,ptr1);
2843 nacg = str_nelem(accgrps,MAXPTR,ptr2);
2844 if (nacg*DIM != nacc)
2845 gmx_fatal(FARGS,"Invalid Acceleration input: %d groups and %d acc. values",
2847 do_numbering(natoms,groups,nacg,ptr2,grps,gnames,egcACC,
2848 restnm,egrptpALL_GENREST,bVerbose,wi);
2849 nr = groups->grps[egcACC].nr;
2850 snew(ir->opts.acc,nr);
2853 for(i=k=0; (i<nacg); i++)
2854 for(j=0; (j<DIM); j++,k++)
2855 ir->opts.acc[i][j]=strtod(ptr1[k],NULL);
2857 for(j=0; (j<DIM); j++)
2858 ir->opts.acc[i][j]=0;
2860 nfrdim = str_nelem(frdim,MAXPTR,ptr1);
2861 nfreeze = str_nelem(freeze,MAXPTR,ptr2);
2862 if (nfrdim != DIM*nfreeze)
2863 gmx_fatal(FARGS,"Invalid Freezing input: %d groups and %d freeze values",
2865 do_numbering(natoms,groups,nfreeze,ptr2,grps,gnames,egcFREEZE,
2866 restnm,egrptpALL_GENREST,bVerbose,wi);
2867 nr = groups->grps[egcFREEZE].nr;
2869 snew(ir->opts.nFreeze,nr);
2870 for(i=k=0; (i<nfreeze); i++)
2871 for(j=0; (j<DIM); j++,k++) {
2872 ir->opts.nFreeze[i][j]=(gmx_strncasecmp(ptr1[k],"Y",1)==0);
2873 if (!ir->opts.nFreeze[i][j]) {
2874 if (gmx_strncasecmp(ptr1[k],"N",1) != 0) {
2875 sprintf(warnbuf,"Please use Y(ES) or N(O) for freezedim only "
2876 "(not %s)", ptr1[k]);
2877 warning(wi,warn_buf);
2882 for(j=0; (j<DIM); j++)
2883 ir->opts.nFreeze[i][j]=0;
2885 nenergy=str_nelem(energy,MAXPTR,ptr1);
2886 do_numbering(natoms,groups,nenergy,ptr1,grps,gnames,egcENER,
2887 restnm,egrptpALL_GENREST,bVerbose,wi);
2888 add_wall_energrps(groups,ir->nwall,symtab);
2889 ir->opts.ngener = groups->grps[egcENER].nr;
2890 nvcm=str_nelem(vcm,MAXPTR,ptr1);
2892 do_numbering(natoms,groups,nvcm,ptr1,grps,gnames,egcVCM,
2893 restnm,nvcm==0 ? egrptpALL_GENREST : egrptpPART,bVerbose,wi);
2895 warning(wi,"Some atoms are not part of any center of mass motion removal group.\n"
2896 "This may lead to artifacts.\n"
2897 "In most cases one should use one group for the whole system.");
2900 /* Now we have filled the freeze struct, so we can calculate NRDF */
2901 calc_nrdf(mtop,ir,gnames);
2906 /* Must check per group! */
2907 for(i=0; (i<ir->opts.ngtc); i++)
2908 ntot += ir->opts.nrdf[i];
2909 if (ntot != (DIM*natoms)) {
2910 fac = sqrt(ntot/(DIM*natoms));
2912 fprintf(stderr,"Scaling velocities by a factor of %.3f to account for constraints\n"
2913 "and removal of center of mass motion\n",fac);
2914 for(i=0; (i<natoms); i++)
2915 svmul(fac,v[i],v[i]);
2919 nuser=str_nelem(user1,MAXPTR,ptr1);
2920 do_numbering(natoms,groups,nuser,ptr1,grps,gnames,egcUser1,
2921 restnm,egrptpALL_GENREST,bVerbose,wi);
2922 nuser=str_nelem(user2,MAXPTR,ptr1);
2923 do_numbering(natoms,groups,nuser,ptr1,grps,gnames,egcUser2,
2924 restnm,egrptpALL_GENREST,bVerbose,wi);
2925 nuser=str_nelem(xtc_grps,MAXPTR,ptr1);
2926 do_numbering(natoms,groups,nuser,ptr1,grps,gnames,egcXTC,
2927 restnm,egrptpONE,bVerbose,wi);
2928 nofg = str_nelem(orirefitgrp,MAXPTR,ptr1);
2929 do_numbering(natoms,groups,nofg,ptr1,grps,gnames,egcORFIT,
2930 restnm,egrptpALL_GENREST,bVerbose,wi);
2932 /* QMMM input processing */
2933 nQMg = str_nelem(QMMM,MAXPTR,ptr1);
2934 nQMmethod = str_nelem(QMmethod,MAXPTR,ptr2);
2935 nQMbasis = str_nelem(QMbasis,MAXPTR,ptr3);
2936 if((nQMmethod != nQMg)||(nQMbasis != nQMg)){
2937 gmx_fatal(FARGS,"Invalid QMMM input: %d groups %d basissets"
2938 " and %d methods\n",nQMg,nQMbasis,nQMmethod);
2940 /* group rest, if any, is always MM! */
2941 do_numbering(natoms,groups,nQMg,ptr1,grps,gnames,egcQMMM,
2942 restnm,egrptpALL_GENREST,bVerbose,wi);
2943 nr = nQMg; /*atoms->grps[egcQMMM].nr;*/
2944 ir->opts.ngQM = nQMg;
2945 snew(ir->opts.QMmethod,nr);
2946 snew(ir->opts.QMbasis,nr);
2948 /* input consists of strings: RHF CASSCF PM3 .. These need to be
2949 * converted to the corresponding enum in names.c
2951 ir->opts.QMmethod[i] = search_QMstring(ptr2[i],eQMmethodNR,
2953 ir->opts.QMbasis[i] = search_QMstring(ptr3[i],eQMbasisNR,
2957 nQMmult = str_nelem(QMmult,MAXPTR,ptr1);
2958 nQMcharge = str_nelem(QMcharge,MAXPTR,ptr2);
2959 nbSH = str_nelem(bSH,MAXPTR,ptr3);
2960 snew(ir->opts.QMmult,nr);
2961 snew(ir->opts.QMcharge,nr);
2962 snew(ir->opts.bSH,nr);
2965 ir->opts.QMmult[i] = strtol(ptr1[i],NULL,10);
2966 ir->opts.QMcharge[i] = strtol(ptr2[i],NULL,10);
2967 ir->opts.bSH[i] = (gmx_strncasecmp(ptr3[i],"Y",1)==0);
2970 nCASelec = str_nelem(CASelectrons,MAXPTR,ptr1);
2971 nCASorb = str_nelem(CASorbitals,MAXPTR,ptr2);
2972 snew(ir->opts.CASelectrons,nr);
2973 snew(ir->opts.CASorbitals,nr);
2975 ir->opts.CASelectrons[i]= strtol(ptr1[i],NULL,10);
2976 ir->opts.CASorbitals[i] = strtol(ptr2[i],NULL,10);
2978 /* special optimization options */
2980 nbOPT = str_nelem(bOPT,MAXPTR,ptr1);
2981 nbTS = str_nelem(bTS,MAXPTR,ptr2);
2982 snew(ir->opts.bOPT,nr);
2983 snew(ir->opts.bTS,nr);
2985 ir->opts.bOPT[i] = (gmx_strncasecmp(ptr1[i],"Y",1)==0);
2986 ir->opts.bTS[i] = (gmx_strncasecmp(ptr2[i],"Y",1)==0);
2988 nSAon = str_nelem(SAon,MAXPTR,ptr1);
2989 nSAoff = str_nelem(SAoff,MAXPTR,ptr2);
2990 nSAsteps = str_nelem(SAsteps,MAXPTR,ptr3);
2991 snew(ir->opts.SAon,nr);
2992 snew(ir->opts.SAoff,nr);
2993 snew(ir->opts.SAsteps,nr);
2996 ir->opts.SAon[i] = strtod(ptr1[i],NULL);
2997 ir->opts.SAoff[i] = strtod(ptr2[i],NULL);
2998 ir->opts.SAsteps[i] = strtol(ptr3[i],NULL,10);
3000 /* end of QMMM input */
3003 for(i=0; (i<egcNR); i++) {
3004 fprintf(stderr,"%-16s has %d element(s):",gtypes[i],groups->grps[i].nr);
3005 for(j=0; (j<groups->grps[i].nr); j++)
3006 fprintf(stderr," %s",*(groups->grpname[groups->grps[i].nm_ind[j]]));
3007 fprintf(stderr,"\n");
3010 nr = groups->grps[egcENER].nr;
3011 snew(ir->opts.egp_flags,nr*nr);
3013 bExcl = do_egp_flag(ir,groups,"energygrp-excl",egpexcl,EGP_EXCL);
3014 if (bExcl && ir->cutoff_scheme == ecutsVERLET)
3016 warning_error(wi,"Energy group exclusions are not (yet) implemented for the Verlet scheme");
3018 if (bExcl && EEL_FULL(ir->coulombtype))
3019 warning(wi,"Can not exclude the lattice Coulomb energy between energy groups");
3021 bTable = do_egp_flag(ir,groups,"energygrp-table",egptable,EGP_TABLE);
3022 if (bTable && !(ir->vdwtype == evdwUSER) &&
3023 !(ir->coulombtype == eelUSER) && !(ir->coulombtype == eelPMEUSER) &&
3024 !(ir->coulombtype == eelPMEUSERSWITCH))
3025 gmx_fatal(FARGS,"Can only have energy group pair tables in combination with user tables for VdW and/or Coulomb");
3027 decode_cos(efield_x,&(ir->ex[XX]),FALSE);
3028 decode_cos(efield_xt,&(ir->et[XX]),TRUE);
3029 decode_cos(efield_y,&(ir->ex[YY]),FALSE);
3030 decode_cos(efield_yt,&(ir->et[YY]),TRUE);
3031 decode_cos(efield_z,&(ir->ex[ZZ]),FALSE);
3032 decode_cos(efield_zt,&(ir->et[ZZ]),TRUE);
3035 do_adress_index(ir->adress,groups,gnames,&(ir->opts),wi);
3037 for(i=0; (i<grps->nr); i++)
3047 static void check_disre(gmx_mtop_t *mtop)
3049 gmx_ffparams_t *ffparams;
3050 t_functype *functype;
3052 int i,ndouble,ftype;
3053 int label,old_label;
3055 if (gmx_mtop_ftype_count(mtop,F_DISRES) > 0) {
3056 ffparams = &mtop->ffparams;
3057 functype = ffparams->functype;
3058 ip = ffparams->iparams;
3061 for(i=0; i<ffparams->ntypes; i++) {
3062 ftype = functype[i];
3063 if (ftype == F_DISRES) {
3064 label = ip[i].disres.label;
3065 if (label == old_label) {
3066 fprintf(stderr,"Distance restraint index %d occurs twice\n",label);
3073 gmx_fatal(FARGS,"Found %d double distance restraint indices,\n"
3074 "probably the parameters for multiple pairs in one restraint "
3075 "are not identical\n",ndouble);
3079 static gmx_bool absolute_reference(t_inputrec *ir,gmx_mtop_t *sys,
3080 gmx_bool posres_only,
3084 gmx_mtop_ilistloop_t iloop;
3094 for(d=0; d<DIM; d++)
3096 AbsRef[d] = (d < ndof_com(ir) ? 0 : 1);
3098 /* Check for freeze groups */
3099 for(g=0; g<ir->opts.ngfrz; g++)
3101 for(d=0; d<DIM; d++)
3103 if (ir->opts.nFreeze[g][d] != 0)
3111 /* Check for position restraints */
3112 iloop = gmx_mtop_ilistloop_init(sys);
3113 while (gmx_mtop_ilistloop_next(iloop,&ilist,&nmol))
3116 (AbsRef[XX] == 0 || AbsRef[YY] == 0 || AbsRef[ZZ] == 0))
3118 for(i=0; i<ilist[F_POSRES].nr; i+=2)
3120 pr = &sys->ffparams.iparams[ilist[F_POSRES].iatoms[i]];
3121 for(d=0; d<DIM; d++)
3123 if (pr->posres.fcA[d] != 0)
3132 return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
3135 void triple_check(const char *mdparin,t_inputrec *ir,gmx_mtop_t *sys,
3139 int i,m,g,nmol,npct;
3140 gmx_bool bCharge,bAcc;
3141 real gdt_max,*mgrp,mt;
3143 gmx_mtop_atomloop_block_t aloopb;
3144 gmx_mtop_atomloop_all_t aloop;
3147 char warn_buf[STRLEN];
3149 set_warning_line(wi,mdparin,-1);
3151 if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD &&
3152 ir->comm_mode == ecmNO &&
3153 !(absolute_reference(ir,sys,FALSE,AbsRef) || ir->nsteps <= 10)) {
3154 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");
3157 /* Check for pressure coupling with absolute position restraints */
3158 if (ir->epc != epcNO && ir->refcoord_scaling == erscNO)
3160 absolute_reference(ir,sys,TRUE,AbsRef);
3162 for(m=0; m<DIM; m++)
3164 if (AbsRef[m] && norm2(ir->compress[m]) > 0)
3166 warning(wi,"You are using pressure coupling with absolute position restraints, this will give artifacts. Use the refcoord_scaling option.");
3174 aloopb = gmx_mtop_atomloop_block_init(sys);
3175 while (gmx_mtop_atomloop_block_next(aloopb,&atom,&nmol)) {
3176 if (atom->q != 0 || atom->qB != 0) {
3182 if (EEL_FULL(ir->coulombtype)) {
3184 "You are using full electrostatics treatment %s for a system without charges.\n"
3185 "This costs a lot of performance for just processing zeros, consider using %s instead.\n",
3186 EELTYPE(ir->coulombtype),EELTYPE(eelCUT));
3187 warning(wi,err_buf);
3190 if (ir->coulombtype == eelCUT && ir->rcoulomb > 0 && !ir->implicit_solvent) {
3192 "You are using a plain Coulomb cut-off, which might produce artifacts.\n"
3193 "You might want to consider using %s electrostatics.\n",
3195 warning_note(wi,err_buf);
3199 /* Generalized reaction field */
3200 if (ir->opts.ngtc == 0) {
3201 sprintf(err_buf,"No temperature coupling while using coulombtype %s",
3203 CHECK(ir->coulombtype == eelGRF);
3206 sprintf(err_buf,"When using coulombtype = %s"
3207 " ref-t for temperature coupling should be > 0",
3209 CHECK((ir->coulombtype == eelGRF) && (ir->opts.ref_t[0] <= 0));
3212 if (ir->eI == eiSD1 &&
3213 (gmx_mtop_ftype_count(sys,F_CONSTR) > 0 ||
3214 gmx_mtop_ftype_count(sys,F_SETTLE) > 0))
3216 sprintf(warn_buf,"With constraints integrator %s is less accurate, consider using %s instead",ei_names[ir->eI],ei_names[eiSD2]);
3217 warning_note(wi,warn_buf);
3221 for(i=0; (i<sys->groups.grps[egcACC].nr); i++) {
3222 for(m=0; (m<DIM); m++) {
3223 if (fabs(ir->opts.acc[i][m]) > 1e-6) {
3230 snew(mgrp,sys->groups.grps[egcACC].nr);
3231 aloop = gmx_mtop_atomloop_all_init(sys);
3232 while (gmx_mtop_atomloop_all_next(aloop,&i,&atom)) {
3233 mgrp[ggrpnr(&sys->groups,egcACC,i)] += atom->m;
3236 for(i=0; (i<sys->groups.grps[egcACC].nr); i++) {
3237 for(m=0; (m<DIM); m++)
3238 acc[m] += ir->opts.acc[i][m]*mgrp[i];
3241 for(m=0; (m<DIM); m++) {
3242 if (fabs(acc[m]) > 1e-6) {
3243 const char *dim[DIM] = { "X", "Y", "Z" };
3245 "Net Acceleration in %s direction, will %s be corrected\n",
3246 dim[m],ir->nstcomm != 0 ? "" : "not");
3247 if (ir->nstcomm != 0 && m < ndof_com(ir)) {
3249 for (i=0; (i<sys->groups.grps[egcACC].nr); i++)
3250 ir->opts.acc[i][m] -= acc[m];
3257 if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0 &&
3258 !gmx_within_tol(sys->ffparams.reppow,12.0,10*GMX_DOUBLE_EPS)) {
3259 gmx_fatal(FARGS,"Soft-core interactions are only supported with VdW repulsion power 12");
3262 if (ir->ePull != epullNO) {
3263 if (ir->pull->grp[0].nat == 0) {
3264 absolute_reference(ir,sys,FALSE,AbsRef);
3265 for(m=0; m<DIM; m++) {
3266 if (ir->pull->dim[m] && !AbsRef[m]) {
3267 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.");
3273 if (ir->pull->eGeom == epullgDIRPBC) {
3274 for(i=0; i<3; i++) {
3275 for(m=0; m<=i; m++) {
3276 if ((ir->epc != epcNO && ir->compress[i][m] != 0) ||
3277 ir->deform[i][m] != 0) {
3278 for(g=1; g<ir->pull->ngrp; g++) {
3279 if (ir->pull->grp[g].vec[m] != 0) {
3280 gmx_fatal(FARGS,"Can not have dynamic box while using pull geometry '%s' (dim %c)",EPULLGEOM(ir->pull->eGeom),'x'+m);
3292 void double_check(t_inputrec *ir,matrix box,gmx_bool bConstr,warninp_t wi)
3296 char warn_buf[STRLEN];
3299 ptr = check_box(ir->ePBC,box);
3301 warning_error(wi,ptr);
3304 if (bConstr && ir->eConstrAlg == econtSHAKE) {
3305 if (ir->shake_tol <= 0.0) {
3306 sprintf(warn_buf,"ERROR: shake-tol must be > 0 instead of %g\n",
3308 warning_error(wi,warn_buf);
3311 if (IR_TWINRANGE(*ir) && ir->nstlist > 1) {
3312 sprintf(warn_buf,"With twin-range cut-off's and SHAKE the virial and the pressure are incorrect.");
3313 if (ir->epc == epcNO) {
3314 warning(wi,warn_buf);
3316 warning_error(wi,warn_buf);
3321 if( (ir->eConstrAlg == econtLINCS) && bConstr) {
3322 /* If we have Lincs constraints: */
3323 if(ir->eI==eiMD && ir->etc==etcNO &&
3324 ir->eConstrAlg==econtLINCS && ir->nLincsIter==1) {
3325 sprintf(warn_buf,"For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
3326 warning_note(wi,warn_buf);
3329 if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder<8)) {
3330 sprintf(warn_buf,"For accurate %s with LINCS constraints, lincs-order should be 8 or more.",ei_names[ir->eI]);
3331 warning_note(wi,warn_buf);
3333 if (ir->epc==epcMTTK) {
3334 warning_error(wi,"MTTK not compatible with lincs -- use shake instead.");
3338 if (ir->LincsWarnAngle > 90.0) {
3339 sprintf(warn_buf,"lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");
3340 warning(wi,warn_buf);
3341 ir->LincsWarnAngle = 90.0;
3344 if (ir->ePBC != epbcNONE) {
3345 if (ir->nstlist == 0) {
3346 warning(wi,"With nstlist=0 atoms are only put into the box at step 0, therefore drifting atoms might cause the simulation to crash.");
3348 bTWIN = (ir->rlistlong > ir->rlist);
3349 if (ir->ns_type == ensGRID) {
3350 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC,box)) {
3351 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",
3352 bTWIN ? (ir->rcoulomb==ir->rlistlong ? "rcoulomb" : "rvdw"):"rlist");
3353 warning_error(wi,warn_buf);
3356 min_size = min(box[XX][XX],min(box[YY][YY],box[ZZ][ZZ]));
3357 if (2*ir->rlistlong >= min_size) {
3358 sprintf(warn_buf,"ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist.");
3359 warning_error(wi,warn_buf);
3361 fprintf(stderr,"Grid search might allow larger cut-off's than simple search with triclinic boxes.");
3367 void check_chargegroup_radii(const gmx_mtop_t *mtop,const t_inputrec *ir,
3371 real rvdw1,rvdw2,rcoul1,rcoul2;
3372 char warn_buf[STRLEN];
3374 calc_chargegroup_radii(mtop,x,&rvdw1,&rvdw2,&rcoul1,&rcoul2);
3378 printf("Largest charge group radii for Van der Waals: %5.3f, %5.3f nm\n",
3383 printf("Largest charge group radii for Coulomb: %5.3f, %5.3f nm\n",
3389 if (rvdw1 + rvdw2 > ir->rlist ||
3390 rcoul1 + rcoul2 > ir->rlist)
3392 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);
3393 warning(wi,warn_buf);
3397 /* Here we do not use the zero at cut-off macro,
3398 * since user defined interactions might purposely
3399 * not be zero at the cut-off.
3401 if (EVDW_IS_ZERO_AT_CUTOFF(ir->vdwtype) &&
3402 rvdw1 + rvdw2 > ir->rlist - ir->rvdw)
3404 sprintf(warn_buf,"The sum of the two largest charge group radii (%f) is larger than rlist (%f) - rvdw (%f)\n",
3406 ir->rlist,ir->rvdw);
3409 warning(wi,warn_buf);
3413 warning_note(wi,warn_buf);
3416 if (EEL_IS_ZERO_AT_CUTOFF(ir->coulombtype) &&
3417 rcoul1 + rcoul2 > ir->rlistlong - ir->rcoulomb)
3419 sprintf(warn_buf,"The sum of the two largest charge group radii (%f) is larger than %s (%f) - rcoulomb (%f)\n",
3421 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
3422 ir->rlistlong,ir->rcoulomb);
3425 warning(wi,warn_buf);
3429 warning_note(wi,warn_buf);