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49 #include "gromacs/awh/read_params.h"
50 #include "gromacs/fileio/readinp.h"
51 #include "gromacs/fileio/warninp.h"
52 #include "gromacs/gmxlib/chargegroup.h"
53 #include "gromacs/gmxlib/network.h"
54 #include "gromacs/gmxpreprocess/toputil.h"
55 #include "gromacs/math/functions.h"
56 #include "gromacs/math/units.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/mdlib/calc_verletbuf.h"
59 #include "gromacs/mdrun/mdmodules.h"
60 #include "gromacs/mdtypes/inputrec.h"
61 #include "gromacs/mdtypes/md_enums.h"
62 #include "gromacs/mdtypes/pull_params.h"
63 #include "gromacs/options/options.h"
64 #include "gromacs/options/treesupport.h"
65 #include "gromacs/pbcutil/pbc.h"
66 #include "gromacs/topology/block.h"
67 #include "gromacs/topology/ifunc.h"
68 #include "gromacs/topology/index.h"
69 #include "gromacs/topology/mtop_util.h"
70 #include "gromacs/topology/symtab.h"
71 #include "gromacs/topology/topology.h"
72 #include "gromacs/utility/cstringutil.h"
73 #include "gromacs/utility/exceptions.h"
74 #include "gromacs/utility/fatalerror.h"
75 #include "gromacs/utility/filestream.h"
76 #include "gromacs/utility/gmxassert.h"
77 #include "gromacs/utility/ikeyvaluetreeerror.h"
78 #include "gromacs/utility/keyvaluetree.h"
79 #include "gromacs/utility/keyvaluetreebuilder.h"
80 #include "gromacs/utility/keyvaluetreemdpwriter.h"
81 #include "gromacs/utility/keyvaluetreetransform.h"
82 #include "gromacs/utility/smalloc.h"
83 #include "gromacs/utility/strconvert.h"
84 #include "gromacs/utility/stringcompare.h"
85 #include "gromacs/utility/stringutil.h"
86 #include "gromacs/utility/textwriter.h"
91 /* Resource parameters
92 * Do not change any of these until you read the instruction
93 * in readinp.h. Some cpp's do not take spaces after the backslash
94 * (like the c-shell), which will give you a very weird compiler
98 typedef struct t_inputrec_strings
100 char tcgrps[STRLEN], tau_t[STRLEN], ref_t[STRLEN],
101 acc[STRLEN], accgrps[STRLEN], freeze[STRLEN], frdim[STRLEN],
102 energy[STRLEN], user1[STRLEN], user2[STRLEN], vcm[STRLEN], x_compressed_groups[STRLEN],
103 couple_moltype[STRLEN], orirefitgrp[STRLEN], egptable[STRLEN], egpexcl[STRLEN],
104 wall_atomtype[STRLEN], wall_density[STRLEN], deform[STRLEN], QMMM[STRLEN],
106 char fep_lambda[efptNR][STRLEN];
107 char lambda_weights[STRLEN];
110 char anneal[STRLEN], anneal_npoints[STRLEN],
111 anneal_time[STRLEN], anneal_temp[STRLEN];
112 char QMmethod[STRLEN], QMbasis[STRLEN], QMcharge[STRLEN], QMmult[STRLEN],
113 bSH[STRLEN], CASorbitals[STRLEN], CASelectrons[STRLEN], SAon[STRLEN],
114 SAoff[STRLEN], SAsteps[STRLEN];
116 } gmx_inputrec_strings;
118 static gmx_inputrec_strings *is = nullptr;
120 void init_inputrec_strings()
124 gmx_incons("Attempted to call init_inputrec_strings before calling done_inputrec_strings. Only one inputrec (i.e. .mdp file) can be parsed at a time.");
129 void done_inputrec_strings()
137 egrptpALL, /* All particles have to be a member of a group. */
138 egrptpALL_GENREST, /* A rest group with name is generated for particles *
139 * that are not part of any group. */
140 egrptpPART, /* As egrptpALL_GENREST, but no name is generated *
141 * for the rest group. */
142 egrptpONE /* Merge all selected groups into one group, *
143 * make a rest group for the remaining particles. */
146 static const char *constraints[eshNR+1] = {
147 "none", "h-bonds", "all-bonds", "h-angles", "all-angles", nullptr
150 static const char *couple_lam[ecouplamNR+1] = {
151 "vdw-q", "vdw", "q", "none", nullptr
154 static void GetSimTemps(int ntemps, t_simtemp *simtemp, double *temperature_lambdas)
159 for (i = 0; i < ntemps; i++)
161 /* simple linear scaling -- allows more control */
162 if (simtemp->eSimTempScale == esimtempLINEAR)
164 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*temperature_lambdas[i];
166 else if (simtemp->eSimTempScale == esimtempGEOMETRIC) /* should give roughly equal acceptance for constant heat capacity . . . */
168 simtemp->temperatures[i] = simtemp->simtemp_low * std::pow(simtemp->simtemp_high/simtemp->simtemp_low, static_cast<real>((1.0*i)/(ntemps-1)));
170 else if (simtemp->eSimTempScale == esimtempEXPONENTIAL)
172 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*(std::expm1(temperature_lambdas[i])/std::expm1(1.0));
177 sprintf(errorstr, "eSimTempScale=%d not defined", simtemp->eSimTempScale);
178 gmx_fatal(FARGS, "%s", errorstr);
185 static void _low_check(bool b, const char *s, warninp_t wi)
189 warning_error(wi, s);
193 static void check_nst(const char *desc_nst, int nst,
194 const char *desc_p, int *p,
199 if (*p > 0 && *p % nst != 0)
201 /* Round up to the next multiple of nst */
202 *p = ((*p)/nst + 1)*nst;
203 sprintf(buf, "%s should be a multiple of %s, changing %s to %d\n",
204 desc_p, desc_nst, desc_p, *p);
209 static bool ir_NVE(const t_inputrec *ir)
211 return (EI_MD(ir->eI) && ir->etc == etcNO);
214 static int lcd(int n1, int n2)
219 for (i = 2; (i <= n1 && i <= n2); i++)
221 if (n1 % i == 0 && n2 % i == 0)
230 static void process_interaction_modifier(const t_inputrec *ir, int *eintmod)
232 if (*eintmod == eintmodPOTSHIFT_VERLET)
234 if (ir->cutoff_scheme == ecutsVERLET)
236 *eintmod = eintmodPOTSHIFT;
240 *eintmod = eintmodNONE;
245 void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
247 /* Check internal consistency.
248 * NOTE: index groups are not set here yet, don't check things
249 * like temperature coupling group options here, but in triple_check
252 /* Strange macro: first one fills the err_buf, and then one can check
253 * the condition, which will print the message and increase the error
256 #define CHECK(b) _low_check(b, err_buf, wi)
257 char err_buf[256], warn_buf[STRLEN];
260 t_lambda *fep = ir->fepvals;
261 t_expanded *expand = ir->expandedvals;
263 set_warning_line(wi, mdparin, -1);
265 if (ir->coulombtype == eelRF_NEC_UNSUPPORTED)
267 sprintf(warn_buf, "%s electrostatics is no longer supported",
268 eel_names[eelRF_NEC_UNSUPPORTED]);
269 warning_error(wi, warn_buf);
272 /* BASIC CUT-OFF STUFF */
273 if (ir->rcoulomb < 0)
275 warning_error(wi, "rcoulomb should be >= 0");
279 warning_error(wi, "rvdw should be >= 0");
282 !(ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0))
284 warning_error(wi, "rlist should be >= 0");
286 sprintf(err_buf, "nstlist can not be smaller than 0. (If you were trying to use the heuristic neighbour-list update scheme for efficient buffering for improved energy conservation, please use the Verlet cut-off scheme instead.)");
287 CHECK(ir->nstlist < 0);
289 process_interaction_modifier(ir, &ir->coulomb_modifier);
290 process_interaction_modifier(ir, &ir->vdw_modifier);
292 if (ir->cutoff_scheme == ecutsGROUP)
295 "The group cutoff scheme has been removed since GROMACS 2020. "
296 "Please use the Verlet cutoff scheme.");
298 if (ir->cutoff_scheme == ecutsVERLET)
302 /* Normal Verlet type neighbor-list, currently only limited feature support */
303 if (inputrec2nboundeddim(ir) < 3)
305 warning_error(wi, "With Verlet lists only full pbc or pbc=xy with walls is supported");
308 // We don't (yet) have general Verlet kernels for rcoulomb!=rvdw
309 if (ir->rcoulomb != ir->rvdw)
311 // Since we have PME coulomb + LJ cut-off kernels with rcoulomb>rvdw
312 // for PME load balancing, we can support this exception.
313 bool bUsesPmeTwinRangeKernel = (EEL_PME_EWALD(ir->coulombtype) &&
314 ir->vdwtype == evdwCUT &&
315 ir->rcoulomb > ir->rvdw);
316 if (!bUsesPmeTwinRangeKernel)
318 warning_error(wi, "With Verlet lists rcoulomb!=rvdw is not supported (except for rcoulomb>rvdw with PME electrostatics)");
322 if (ir->vdwtype == evdwSHIFT || ir->vdwtype == evdwSWITCH)
324 if (ir->vdw_modifier == eintmodNONE ||
325 ir->vdw_modifier == eintmodPOTSHIFT)
327 ir->vdw_modifier = (ir->vdwtype == evdwSHIFT ? eintmodFORCESWITCH : eintmodPOTSWITCH);
329 sprintf(warn_buf, "Replacing vdwtype=%s by the equivalent combination of vdwtype=%s and vdw_modifier=%s", evdw_names[ir->vdwtype], evdw_names[evdwCUT], eintmod_names[ir->vdw_modifier]);
330 warning_note(wi, warn_buf);
332 ir->vdwtype = evdwCUT;
336 sprintf(warn_buf, "Unsupported combination of vdwtype=%s and vdw_modifier=%s", evdw_names[ir->vdwtype], eintmod_names[ir->vdw_modifier]);
337 warning_error(wi, warn_buf);
341 if (!(ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME))
343 warning_error(wi, "With Verlet lists only cut-off and PME LJ interactions are supported");
345 if (!(ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype) ||
346 EEL_PME(ir->coulombtype) || ir->coulombtype == eelEWALD))
348 warning_error(wi, "With Verlet lists only cut-off, reaction-field, PME and Ewald electrostatics are supported");
350 if (!(ir->coulomb_modifier == eintmodNONE ||
351 ir->coulomb_modifier == eintmodPOTSHIFT))
353 sprintf(warn_buf, "coulomb_modifier=%s is not supported with the Verlet cut-off scheme", eintmod_names[ir->coulomb_modifier]);
354 warning_error(wi, warn_buf);
357 if (EEL_USER(ir->coulombtype))
359 sprintf(warn_buf, "Coulomb type %s is not supported with the verlet scheme", eel_names[ir->coulombtype]);
360 warning_error(wi, warn_buf);
363 if (ir->nstlist <= 0)
365 warning_error(wi, "With Verlet lists nstlist should be larger than 0");
368 if (ir->nstlist < 10)
370 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.");
373 rc_max = std::max(ir->rvdw, ir->rcoulomb);
375 if (ir->verletbuf_tol <= 0)
377 if (ir->verletbuf_tol == 0)
379 warning_error(wi, "Can not have Verlet buffer tolerance of exactly 0");
382 if (ir->rlist < rc_max)
384 warning_error(wi, "With verlet lists rlist can not be smaller than rvdw or rcoulomb");
387 if (ir->rlist == rc_max && ir->nstlist > 1)
389 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.");
394 if (ir->rlist > rc_max)
396 warning_note(wi, "You have set rlist larger than the interaction cut-off, but you also have verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance.");
399 if (ir->nstlist == 1)
401 /* No buffer required */
406 if (EI_DYNAMICS(ir->eI))
408 if (inputrec2nboundeddim(ir) < 3)
410 warning_error(wi, "The box volume is required for calculating rlist from the energy drift with verlet-buffer-tolerance > 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-tolerance = -1.");
412 /* Set rlist temporarily so we can continue processing */
417 /* Set the buffer to 5% of the cut-off */
418 ir->rlist = (1.0 + verlet_buffer_ratio_nodynamics)*rc_max;
424 /* GENERAL INTEGRATOR STUFF */
427 if (ir->etc != etcNO)
429 if (EI_RANDOM(ir->eI))
431 sprintf(warn_buf, "Setting tcoupl from '%s' to 'no'. %s handles temperature coupling implicitly. See the documentation for more information on which parameters affect temperature for %s.", etcoupl_names[ir->etc], ei_names[ir->eI], ei_names[ir->eI]);
435 sprintf(warn_buf, "Setting tcoupl from '%s' to 'no'. Temperature coupling does not apply to %s.", etcoupl_names[ir->etc], ei_names[ir->eI]);
437 warning_note(wi, warn_buf);
441 if (ir->eI == eiVVAK)
443 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]);
444 warning_note(wi, warn_buf);
446 if (!EI_DYNAMICS(ir->eI))
448 if (ir->epc != epcNO)
450 sprintf(warn_buf, "Setting pcoupl from '%s' to 'no'. Pressure coupling does not apply to %s.", epcoupl_names[ir->epc], ei_names[ir->eI]);
451 warning_note(wi, warn_buf);
455 if (EI_DYNAMICS(ir->eI))
457 if (ir->nstcalcenergy < 0)
459 ir->nstcalcenergy = ir_optimal_nstcalcenergy(ir);
460 if (ir->nstenergy != 0 && ir->nstenergy < ir->nstcalcenergy)
462 /* nstcalcenergy larger than nstener does not make sense.
463 * We ideally want nstcalcenergy=nstener.
467 ir->nstcalcenergy = lcd(ir->nstenergy, ir->nstlist);
471 ir->nstcalcenergy = ir->nstenergy;
475 else if ( (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy) ||
476 (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
477 (ir->nstcalcenergy > ir->fepvals->nstdhdl) ) )
480 const char *nsten = "nstenergy";
481 const char *nstdh = "nstdhdl";
482 const char *min_name = nsten;
483 int min_nst = ir->nstenergy;
485 /* find the smallest of ( nstenergy, nstdhdl ) */
486 if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
487 (ir->nstenergy == 0 || ir->fepvals->nstdhdl < ir->nstenergy))
489 min_nst = ir->fepvals->nstdhdl;
492 /* If the user sets nstenergy small, we should respect that */
494 "Setting nstcalcenergy (%d) equal to %s (%d)",
495 ir->nstcalcenergy, min_name, min_nst);
496 warning_note(wi, warn_buf);
497 ir->nstcalcenergy = min_nst;
500 if (ir->epc != epcNO)
502 if (ir->nstpcouple < 0)
504 ir->nstpcouple = ir_optimal_nstpcouple(ir);
508 if (ir->nstcalcenergy > 0)
510 if (ir->efep != efepNO)
512 /* nstdhdl should be a multiple of nstcalcenergy */
513 check_nst("nstcalcenergy", ir->nstcalcenergy,
514 "nstdhdl", &ir->fepvals->nstdhdl, wi);
518 /* nstexpanded should be a multiple of nstcalcenergy */
519 check_nst("nstcalcenergy", ir->nstcalcenergy,
520 "nstexpanded", &ir->expandedvals->nstexpanded, wi);
522 /* for storing exact averages nstenergy should be
523 * a multiple of nstcalcenergy
525 check_nst("nstcalcenergy", ir->nstcalcenergy,
526 "nstenergy", &ir->nstenergy, wi);
530 if (ir->nsteps == 0 && !ir->bContinuation)
532 warning_note(wi, "For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates.");
536 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
537 ir->bContinuation && ir->ld_seed != -1)
539 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)");
545 sprintf(err_buf, "TPI only works with pbc = %s", epbc_names[epbcXYZ]);
546 CHECK(ir->ePBC != epbcXYZ);
547 sprintf(err_buf, "TPI only works with ns = %s", ens_names[ensGRID]);
548 CHECK(ir->ns_type != ensGRID);
549 sprintf(err_buf, "with TPI nstlist should be larger than zero");
550 CHECK(ir->nstlist <= 0);
551 sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
552 CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
553 sprintf(err_buf, "TPI does not work (yet) with the Verlet cut-off scheme");
554 CHECK(ir->cutoff_scheme == ecutsVERLET);
558 if ( (opts->nshake > 0) && (opts->bMorse) )
561 "Using morse bond-potentials while constraining bonds is useless");
562 warning(wi, warn_buf);
565 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
566 ir->bContinuation && ir->ld_seed != -1)
568 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)");
570 /* verify simulated tempering options */
574 bool bAllTempZero = TRUE;
575 for (i = 0; i < fep->n_lambda; i++)
577 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]);
578 CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
579 if (fep->all_lambda[efptTEMPERATURE][i] > 0)
581 bAllTempZero = FALSE;
584 sprintf(err_buf, "if simulated tempering is on, temperature-lambdas may not be all zero");
585 CHECK(bAllTempZero == TRUE);
587 sprintf(err_buf, "Simulated tempering is currently only compatible with md-vv");
588 CHECK(ir->eI != eiVV);
590 /* check compatability of the temperature coupling with simulated tempering */
592 if (ir->etc == etcNOSEHOOVER)
594 sprintf(warn_buf, "Nose-Hoover based temperature control such as [%s] my not be entirelyconsistent with simulated tempering", etcoupl_names[ir->etc]);
595 warning_note(wi, warn_buf);
598 /* check that the temperatures make sense */
600 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);
601 CHECK(ir->simtempvals->simtemp_high <= ir->simtempvals->simtemp_low);
603 sprintf(err_buf, "Higher simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_high);
604 CHECK(ir->simtempvals->simtemp_high <= 0);
606 sprintf(err_buf, "Lower simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_low);
607 CHECK(ir->simtempvals->simtemp_low <= 0);
610 /* verify free energy options */
612 if (ir->efep != efepNO)
615 sprintf(err_buf, "The soft-core power is %d and can only be 1 or 2",
617 CHECK(fep->sc_alpha != 0 && fep->sc_power != 1 && fep->sc_power != 2);
619 sprintf(err_buf, "The soft-core sc-r-power is %d and can only be 6 or 48",
620 static_cast<int>(fep->sc_r_power));
621 CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0 && fep->sc_r_power != 48.0);
623 sprintf(err_buf, "Can't use positive delta-lambda (%g) if initial state/lambda does not start at zero", fep->delta_lambda);
624 CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
626 sprintf(err_buf, "Can't use positive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
627 CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
629 sprintf(err_buf, "Can only use expanded ensemble with md-vv (for now)");
630 CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
632 sprintf(err_buf, "Free-energy not implemented for Ewald");
633 CHECK(ir->coulombtype == eelEWALD);
635 /* check validty of lambda inputs */
636 if (fep->n_lambda == 0)
638 /* Clear output in case of no states:*/
639 sprintf(err_buf, "init-lambda-state set to %d: no lambda states are defined.", fep->init_fep_state);
640 CHECK((fep->init_fep_state >= 0) && (fep->n_lambda == 0));
644 sprintf(err_buf, "initial thermodynamic state %d does not exist, only goes to %d", fep->init_fep_state, fep->n_lambda-1);
645 CHECK((fep->init_fep_state >= fep->n_lambda));
648 sprintf(err_buf, "Lambda state must be set, either with init-lambda-state or with init-lambda");
649 CHECK((fep->init_fep_state < 0) && (fep->init_lambda < 0));
651 sprintf(err_buf, "init-lambda=%g while init-lambda-state=%d. Lambda state must be set either with init-lambda-state or with init-lambda, but not both",
652 fep->init_lambda, fep->init_fep_state);
653 CHECK((fep->init_fep_state >= 0) && (fep->init_lambda >= 0));
657 if ((fep->init_lambda >= 0) && (fep->delta_lambda == 0))
661 for (i = 0; i < efptNR; i++)
663 if (fep->separate_dvdl[i])
668 if (n_lambda_terms > 1)
670 sprintf(warn_buf, "If lambda vector states (fep-lambdas, coul-lambdas etc.) are set, don't use init-lambda to set lambda state (except for slow growth). Use init-lambda-state instead.");
671 warning(wi, warn_buf);
674 if (n_lambda_terms < 2 && fep->n_lambda > 0)
677 "init-lambda is deprecated for setting lambda state (except for slow growth). Use init-lambda-state instead.");
681 for (j = 0; j < efptNR; j++)
683 for (i = 0; i < fep->n_lambda; i++)
685 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]);
686 CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
690 if ((fep->sc_alpha > 0) && (!fep->bScCoul))
692 for (i = 0; i < fep->n_lambda; i++)
694 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],
695 fep->all_lambda[efptCOUL][i]);
696 CHECK((fep->sc_alpha > 0) &&
697 (((fep->all_lambda[efptCOUL][i] > 0.0) &&
698 (fep->all_lambda[efptCOUL][i] < 1.0)) &&
699 ((fep->all_lambda[efptVDW][i] > 0.0) &&
700 (fep->all_lambda[efptVDW][i] < 1.0))));
704 if ((fep->bScCoul) && (EEL_PME(ir->coulombtype)))
706 real sigma, lambda, r_sc;
709 /* Maximum estimate for A and B charges equal with lambda power 1 */
711 r_sc = std::pow(lambda*fep->sc_alpha*std::pow(sigma/ir->rcoulomb, fep->sc_r_power) + 1.0, 1.0/fep->sc_r_power);
712 sprintf(warn_buf, "With PME there is a minor soft core effect present at the cut-off, proportional to (LJsigma/rcoulomb)^%g. This could have a minor effect on energy conservation, but usually other effects dominate. With a common sigma value of %g nm the fraction of the particle-particle potential at the cut-off at lambda=%g is around %.1e, while ewald-rtol is %.1e.",
714 sigma, lambda, r_sc - 1.0, ir->ewald_rtol);
715 warning_note(wi, warn_buf);
718 /* Free Energy Checks -- In an ideal world, slow growth and FEP would
719 be treated differently, but that's the next step */
721 for (i = 0; i < efptNR; i++)
723 for (j = 0; j < fep->n_lambda; j++)
725 sprintf(err_buf, "%s[%d] must be between 0 and 1", efpt_names[i], j);
726 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
731 if ((ir->bSimTemp) || (ir->efep == efepEXPANDED))
735 /* checking equilibration of weights inputs for validity */
737 sprintf(err_buf, "weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal to %s",
738 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
739 CHECK((expand->equil_n_at_lam > 0) && (expand->elmceq != elmceqNUMATLAM));
741 sprintf(err_buf, "weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to %s",
742 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
743 CHECK((expand->equil_samples > 0) && (expand->elmceq != elmceqSAMPLES));
745 sprintf(err_buf, "weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
746 expand->equil_steps, elmceq_names[elmceqSTEPS]);
747 CHECK((expand->equil_steps > 0) && (expand->elmceq != elmceqSTEPS));
749 sprintf(err_buf, "weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
750 expand->equil_samples, elmceq_names[elmceqWLDELTA]);
751 CHECK((expand->equil_wl_delta > 0) && (expand->elmceq != elmceqWLDELTA));
753 sprintf(err_buf, "weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
754 expand->equil_ratio, elmceq_names[elmceqRATIO]);
755 CHECK((expand->equil_ratio > 0) && (expand->elmceq != elmceqRATIO));
757 sprintf(err_buf, "weight-equil-number-all-lambda (%d) must be a positive integer if lmc-weights-equil=%s",
758 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
759 CHECK((expand->equil_n_at_lam <= 0) && (expand->elmceq == elmceqNUMATLAM));
761 sprintf(err_buf, "weight-equil-number-samples (%d) must be a positive integer if lmc-weights-equil=%s",
762 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
763 CHECK((expand->equil_samples <= 0) && (expand->elmceq == elmceqSAMPLES));
765 sprintf(err_buf, "weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
766 expand->equil_steps, elmceq_names[elmceqSTEPS]);
767 CHECK((expand->equil_steps <= 0) && (expand->elmceq == elmceqSTEPS));
769 sprintf(err_buf, "weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
770 expand->equil_wl_delta, elmceq_names[elmceqWLDELTA]);
771 CHECK((expand->equil_wl_delta <= 0) && (expand->elmceq == elmceqWLDELTA));
773 sprintf(err_buf, "weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
774 expand->equil_ratio, elmceq_names[elmceqRATIO]);
775 CHECK((expand->equil_ratio <= 0) && (expand->elmceq == elmceqRATIO));
777 sprintf(err_buf, "lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
778 elmceq_names[elmceqWLDELTA], elamstats_names[elamstatsWL], elamstats_names[elamstatsWWL]);
779 CHECK((expand->elmceq == elmceqWLDELTA) && (!EWL(expand->elamstats)));
781 sprintf(err_buf, "lmc-repeats (%d) must be greater than 0", expand->lmc_repeats);
782 CHECK((expand->lmc_repeats <= 0));
783 sprintf(err_buf, "minimum-var-min (%d) must be greater than 0", expand->minvarmin);
784 CHECK((expand->minvarmin <= 0));
785 sprintf(err_buf, "weight-c-range (%d) must be greater or equal to 0", expand->c_range);
786 CHECK((expand->c_range < 0));
787 sprintf(err_buf, "init-lambda-state (%d) must be zero if lmc-forced-nstart (%d)> 0 and lmc-move != 'no'",
788 fep->init_fep_state, expand->lmc_forced_nstart);
789 CHECK((fep->init_fep_state != 0) && (expand->lmc_forced_nstart > 0) && (expand->elmcmove != elmcmoveNO));
790 sprintf(err_buf, "lmc-forced-nstart (%d) must not be negative", expand->lmc_forced_nstart);
791 CHECK((expand->lmc_forced_nstart < 0));
792 sprintf(err_buf, "init-lambda-state (%d) must be in the interval [0,number of lambdas)", fep->init_fep_state);
793 CHECK((fep->init_fep_state < 0) || (fep->init_fep_state >= fep->n_lambda));
795 sprintf(err_buf, "init-wl-delta (%f) must be greater than or equal to 0", expand->init_wl_delta);
796 CHECK((expand->init_wl_delta < 0));
797 sprintf(err_buf, "wl-ratio (%f) must be between 0 and 1", expand->wl_ratio);
798 CHECK((expand->wl_ratio <= 0) || (expand->wl_ratio >= 1));
799 sprintf(err_buf, "wl-scale (%f) must be between 0 and 1", expand->wl_scale);
800 CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
802 /* if there is no temperature control, we need to specify an MC temperature */
803 if (!integratorHasReferenceTemperature(ir) && (expand->elmcmove != elmcmoveNO) && (expand->mc_temp <= 0.0))
805 sprintf(err_buf, "If there is no temperature control, and lmc-mcmove!='no', mc_temp must be set to a positive number");
806 warning_error(wi, err_buf);
808 if (expand->nstTij > 0)
810 sprintf(err_buf, "nstlog must be non-zero");
811 CHECK(ir->nstlog == 0);
812 // Avoid modulus by zero in the case that already triggered an error exit.
815 sprintf(err_buf, "nst-transition-matrix (%d) must be an integer multiple of nstlog (%d)",
816 expand->nstTij, ir->nstlog);
817 CHECK((expand->nstTij % ir->nstlog) != 0);
823 sprintf(err_buf, "walls only work with pbc=%s", epbc_names[epbcXY]);
824 CHECK(ir->nwall && ir->ePBC != epbcXY);
827 if (ir->ePBC != epbcXYZ && ir->nwall != 2)
829 if (ir->ePBC == epbcNONE)
831 if (ir->epc != epcNO)
833 warning(wi, "Turning off pressure coupling for vacuum system");
839 sprintf(err_buf, "Can not have pressure coupling with pbc=%s",
840 epbc_names[ir->ePBC]);
841 CHECK(ir->epc != epcNO);
843 sprintf(err_buf, "Can not have Ewald with pbc=%s", epbc_names[ir->ePBC]);
844 CHECK(EEL_FULL(ir->coulombtype));
846 sprintf(err_buf, "Can not have dispersion correction with pbc=%s",
847 epbc_names[ir->ePBC]);
848 CHECK(ir->eDispCorr != edispcNO);
851 if (ir->rlist == 0.0)
853 sprintf(err_buf, "can only have neighborlist cut-off zero (=infinite)\n"
854 "with coulombtype = %s or coulombtype = %s\n"
855 "without periodic boundary conditions (pbc = %s) and\n"
856 "rcoulomb and rvdw set to zero",
857 eel_names[eelCUT], eel_names[eelUSER], epbc_names[epbcNONE]);
858 CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER)) ||
859 (ir->ePBC != epbcNONE) ||
860 (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
864 warning_note(wi, "Simulating without cut-offs can be (slightly) faster with nstlist=0, nstype=simple and only one MPI rank");
869 if (ir->nstcomm == 0)
871 // TODO Change this behaviour. There should be exactly one way
872 // to turn off an algorithm.
873 ir->comm_mode = ecmNO;
875 if (ir->comm_mode != ecmNO)
879 // TODO Such input was once valid. Now that we've been
880 // helpful for a few years, we should reject such input,
881 // lest we have to support every historical decision
883 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");
884 ir->nstcomm = abs(ir->nstcomm);
887 if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy)
889 warning_note(wi, "nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy");
890 ir->nstcomm = ir->nstcalcenergy;
893 if (ir->comm_mode == ecmANGULAR)
895 sprintf(err_buf, "Can not remove the rotation around the center of mass with periodic molecules");
896 CHECK(ir->bPeriodicMols);
897 if (ir->ePBC != epbcNONE)
899 warning(wi, "Removing the rotation around the center of mass in a periodic system, this can lead to artifacts. Only use this on a single (cluster of) molecules. This cluster should not cross periodic boundaries.");
904 if (EI_STATE_VELOCITY(ir->eI) && !EI_SD(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR)
906 sprintf(warn_buf, "Tumbling and flying ice-cubes: We are not removing rotation around center of mass in a non-periodic system. You should probably set comm_mode = ANGULAR or use integrator = %s.", ei_names[eiSD1]);
907 warning_note(wi, warn_buf);
910 /* TEMPERATURE COUPLING */
911 if (ir->etc == etcYES)
913 ir->etc = etcBERENDSEN;
914 warning_note(wi, "Old option for temperature coupling given: "
915 "changing \"yes\" to \"Berendsen\"\n");
918 if ((ir->etc == etcNOSEHOOVER) || (ir->epc == epcMTTK))
920 if (ir->opts.nhchainlength < 1)
922 sprintf(warn_buf, "number of Nose-Hoover chains (currently %d) cannot be less than 1,reset to 1\n", ir->opts.nhchainlength);
923 ir->opts.nhchainlength = 1;
924 warning(wi, warn_buf);
927 if (ir->etc == etcNOSEHOOVER && !EI_VV(ir->eI) && ir->opts.nhchainlength > 1)
929 warning_note(wi, "leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1");
930 ir->opts.nhchainlength = 1;
935 ir->opts.nhchainlength = 0;
938 if (ir->eI == eiVVAK)
940 sprintf(err_buf, "%s implemented primarily for validation, and requires nsttcouple = 1 and nstpcouple = 1.",
942 CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
945 if (ETC_ANDERSEN(ir->etc))
947 sprintf(err_buf, "%s temperature control not supported for integrator %s.", etcoupl_names[ir->etc], ei_names[ir->eI]);
948 CHECK(!(EI_VV(ir->eI)));
950 if (ir->nstcomm > 0 && (ir->etc == etcANDERSEN))
952 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]);
953 warning_note(wi, warn_buf);
956 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]);
957 CHECK(ir->nstcomm > 1 && (ir->etc == etcANDERSEN));
960 if (ir->etc == etcBERENDSEN)
962 sprintf(warn_buf, "The %s thermostat does not generate the correct kinetic energy distribution. You might want to consider using the %s thermostat.",
963 ETCOUPLTYPE(ir->etc), ETCOUPLTYPE(etcVRESCALE));
964 warning_note(wi, warn_buf);
967 if ((ir->etc == etcNOSEHOOVER || ETC_ANDERSEN(ir->etc))
968 && ir->epc == epcBERENDSEN)
970 sprintf(warn_buf, "Using Berendsen pressure coupling invalidates the "
971 "true ensemble for the thermostat");
972 warning(wi, warn_buf);
975 /* PRESSURE COUPLING */
976 if (ir->epc == epcISOTROPIC)
978 ir->epc = epcBERENDSEN;
979 warning_note(wi, "Old option for pressure coupling given: "
980 "changing \"Isotropic\" to \"Berendsen\"\n");
983 if (ir->epc != epcNO)
985 dt_pcoupl = ir->nstpcouple*ir->delta_t;
987 sprintf(err_buf, "tau-p must be > 0 instead of %g\n", ir->tau_p);
988 CHECK(ir->tau_p <= 0);
990 if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc) - 10*GMX_REAL_EPS)
992 sprintf(warn_buf, "For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
993 EPCOUPLTYPE(ir->epc), ir->tau_p, pcouple_min_integration_steps(ir->epc), dt_pcoupl);
994 warning(wi, warn_buf);
997 sprintf(err_buf, "compressibility must be > 0 when using pressure"
998 " coupling %s\n", EPCOUPLTYPE(ir->epc));
999 CHECK(ir->compress[XX][XX] < 0 || ir->compress[YY][YY] < 0 ||
1000 ir->compress[ZZ][ZZ] < 0 ||
1001 (trace(ir->compress) == 0 && ir->compress[YY][XX] <= 0 &&
1002 ir->compress[ZZ][XX] <= 0 && ir->compress[ZZ][YY] <= 0));
1004 if (epcPARRINELLORAHMAN == ir->epc && opts->bGenVel)
1007 "You are generating velocities so I am assuming you "
1008 "are equilibrating a system. You are using "
1009 "%s pressure coupling, but this can be "
1010 "unstable for equilibration. If your system crashes, try "
1011 "equilibrating first with Berendsen pressure coupling. If "
1012 "you are not equilibrating the system, you can probably "
1013 "ignore this warning.",
1014 epcoupl_names[ir->epc]);
1015 warning(wi, warn_buf);
1021 if (ir->epc > epcNO)
1023 if ((ir->epc != epcBERENDSEN) && (ir->epc != epcMTTK))
1025 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.");
1031 if (ir->epc == epcMTTK)
1033 warning_error(wi, "MTTK pressure coupling requires a Velocity-verlet integrator");
1037 /* ELECTROSTATICS */
1038 /* More checks are in triple check (grompp.c) */
1040 if (ir->coulombtype == eelSWITCH)
1042 sprintf(warn_buf, "coulombtype = %s is only for testing purposes and can lead to serious "
1043 "artifacts, advice: use coulombtype = %s",
1044 eel_names[ir->coulombtype],
1045 eel_names[eelRF_ZERO]);
1046 warning(wi, warn_buf);
1049 if (EEL_RF(ir->coulombtype) && ir->epsilon_rf == 1 && ir->epsilon_r != 1)
1051 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);
1052 warning(wi, warn_buf);
1053 ir->epsilon_rf = ir->epsilon_r;
1054 ir->epsilon_r = 1.0;
1057 if (ir->epsilon_r == 0)
1060 "It is pointless to use long-range electrostatics with infinite relative permittivity."
1061 "Since you are effectively turning of electrostatics, a plain cutoff will be much faster.");
1062 CHECK(EEL_FULL(ir->coulombtype));
1065 if (getenv("GMX_DO_GALACTIC_DYNAMICS") == nullptr)
1067 sprintf(err_buf, "epsilon-r must be >= 0 instead of %g\n", ir->epsilon_r);
1068 CHECK(ir->epsilon_r < 0);
1071 if (EEL_RF(ir->coulombtype))
1073 /* reaction field (at the cut-off) */
1075 if (ir->coulombtype == eelRF_ZERO && ir->epsilon_rf != 0)
1077 sprintf(warn_buf, "With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
1078 eel_names[ir->coulombtype]);
1079 warning(wi, warn_buf);
1080 ir->epsilon_rf = 0.0;
1083 sprintf(err_buf, "epsilon-rf must be >= epsilon-r");
1084 CHECK((ir->epsilon_rf < ir->epsilon_r && ir->epsilon_rf != 0) ||
1085 (ir->epsilon_r == 0));
1086 if (ir->epsilon_rf == ir->epsilon_r)
1088 sprintf(warn_buf, "Using epsilon-rf = epsilon-r with %s does not make sense",
1089 eel_names[ir->coulombtype]);
1090 warning(wi, warn_buf);
1093 /* Allow rlist>rcoulomb for tabulated long range stuff. This just
1094 * means the interaction is zero outside rcoulomb, but it helps to
1095 * provide accurate energy conservation.
1097 if (ir_coulomb_might_be_zero_at_cutoff(ir))
1099 if (ir_coulomb_switched(ir))
1102 "With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the potential modifier options!",
1103 eel_names[ir->coulombtype]);
1104 CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
1108 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT)
1111 "Explicit switch/shift coulomb interactions cannot be used in combination with a secondary coulomb-modifier.");
1112 CHECK( ir->coulomb_modifier != eintmodNONE);
1114 if (ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1117 "Explicit switch/shift vdw interactions cannot be used in combination with a secondary vdw-modifier.");
1118 CHECK( ir->vdw_modifier != eintmodNONE);
1121 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT ||
1122 ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1125 "The switch/shift interaction settings are just for compatibility; you will get better "
1126 "performance from applying potential modifiers to your interactions!\n");
1127 warning_note(wi, warn_buf);
1130 if (ir->coulombtype == eelPMESWITCH || ir->coulomb_modifier == eintmodPOTSWITCH)
1132 if (ir->rcoulomb_switch/ir->rcoulomb < 0.9499)
1134 real percentage = 100*(ir->rcoulomb-ir->rcoulomb_switch)/ir->rcoulomb;
1135 sprintf(warn_buf, "The switching range should be 5%% or less (currently %.2f%% using a switching range of %4f-%4f) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = %g.",
1136 percentage, ir->rcoulomb_switch, ir->rcoulomb, ir->ewald_rtol);
1137 warning(wi, warn_buf);
1141 if (ir->vdwtype == evdwSWITCH || ir->vdw_modifier == eintmodPOTSWITCH)
1143 if (ir->rvdw_switch == 0)
1145 sprintf(warn_buf, "rvdw-switch is equal 0 even though you are using a switched Lennard-Jones potential. This suggests it was not set in the mdp, which can lead to large energy errors. In GROMACS, 0.05 to 0.1 nm is often a reasonable vdw switching range.");
1146 warning(wi, warn_buf);
1150 if (EEL_FULL(ir->coulombtype))
1152 if (ir->coulombtype == eelPMESWITCH || ir->coulombtype == eelPMEUSER ||
1153 ir->coulombtype == eelPMEUSERSWITCH)
1155 sprintf(err_buf, "With coulombtype = %s, rcoulomb must be <= rlist",
1156 eel_names[ir->coulombtype]);
1157 CHECK(ir->rcoulomb > ir->rlist);
1161 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1163 // TODO: Move these checks into the ewald module with the options class
1165 int orderMax = (ir->coulombtype == eelP3M_AD ? 8 : 12);
1167 if (ir->pme_order < orderMin || ir->pme_order > orderMax)
1169 sprintf(warn_buf, "With coulombtype = %s, you should have %d <= pme-order <= %d", eel_names[ir->coulombtype], orderMin, orderMax);
1170 warning_error(wi, warn_buf);
1174 if (ir->nwall == 2 && EEL_FULL(ir->coulombtype))
1176 if (ir->ewald_geometry == eewg3D)
1178 sprintf(warn_buf, "With pbc=%s you should use ewald-geometry=%s",
1179 epbc_names[ir->ePBC], eewg_names[eewg3DC]);
1180 warning(wi, warn_buf);
1182 /* This check avoids extra pbc coding for exclusion corrections */
1183 sprintf(err_buf, "wall-ewald-zfac should be >= 2");
1184 CHECK(ir->wall_ewald_zfac < 2);
1186 if ((ir->ewald_geometry == eewg3DC) && (ir->ePBC != epbcXY) &&
1187 EEL_FULL(ir->coulombtype))
1189 sprintf(warn_buf, "With %s and ewald_geometry = %s you should use pbc = %s",
1190 eel_names[ir->coulombtype], eewg_names[eewg3DC], epbc_names[epbcXY]);
1191 warning(wi, warn_buf);
1193 if ((ir->epsilon_surface != 0) && EEL_FULL(ir->coulombtype))
1195 if (ir->cutoff_scheme == ecutsVERLET)
1197 sprintf(warn_buf, "Since molecules/charge groups are broken using the Verlet scheme, you can not use a dipole correction to the %s electrostatics.",
1198 eel_names[ir->coulombtype]);
1199 warning(wi, warn_buf);
1203 sprintf(warn_buf, "Dipole corrections to %s electrostatics only work if all charge groups that can cross PBC boundaries are dipoles. If this is not the case set epsilon_surface to 0",
1204 eel_names[ir->coulombtype]);
1205 warning_note(wi, warn_buf);
1209 if (ir_vdw_switched(ir))
1211 sprintf(err_buf, "With switched vdw forces or potentials, rvdw-switch must be < rvdw");
1212 CHECK(ir->rvdw_switch >= ir->rvdw);
1214 if (ir->rvdw_switch < 0.5*ir->rvdw)
1216 sprintf(warn_buf, "You are applying a switch function to vdw forces or potentials from %g to %g nm, which is more than half the interaction range, whereas switch functions are intended to act only close to the cut-off.",
1217 ir->rvdw_switch, ir->rvdw);
1218 warning_note(wi, warn_buf);
1222 if (ir->vdwtype == evdwPME)
1224 if (!(ir->vdw_modifier == eintmodNONE || ir->vdw_modifier == eintmodPOTSHIFT))
1226 sprintf(err_buf, "With vdwtype = %s, the only supported modifiers are %s and %s",
1227 evdw_names[ir->vdwtype],
1228 eintmod_names[eintmodPOTSHIFT],
1229 eintmod_names[eintmodNONE]);
1230 warning_error(wi, err_buf);
1234 if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO)
1236 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.");
1239 if (ir->eI == eiLBFGS && (ir->coulombtype == eelCUT || ir->vdwtype == evdwCUT)
1242 warning(wi, "For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
1245 if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0)
1247 warning(wi, "Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
1250 /* IMPLICIT SOLVENT */
1251 if (ir->coulombtype == eelGB_NOTUSED)
1253 sprintf(warn_buf, "Invalid option %s for coulombtype",
1254 eel_names[ir->coulombtype]);
1255 warning_error(wi, warn_buf);
1260 if (ir->cutoff_scheme != ecutsGROUP)
1262 warning_error(wi, "QMMM is currently only supported with cutoff-scheme=group");
1264 if (!EI_DYNAMICS(ir->eI))
1267 sprintf(buf, "QMMM is only supported with dynamics, not with integrator %s", ei_names[ir->eI]);
1268 warning_error(wi, buf);
1274 gmx_fatal(FARGS, "AdResS simulations are no longer supported");
1278 /* interpret a number of doubles from a string and put them in an array,
1279 after allocating space for them.
1280 str = the input string
1281 n = the (pre-allocated) number of doubles read
1282 r = the output array of doubles. */
1283 static void parse_n_real(char *str, int *n, real **r, warninp_t wi)
1285 auto values = gmx::splitString(str);
1289 for (int i = 0; i < *n; i++)
1293 (*r)[i] = gmx::fromString<real>(values[i]);
1295 catch (gmx::GromacsException &)
1297 warning_error(wi, "Invalid value " + values[i] + " in string in mdp file. Expected a real number.");
1303 static void do_fep_params(t_inputrec *ir, char fep_lambda[][STRLEN], char weights[STRLEN], warninp_t wi)
1306 int i, j, max_n_lambda, nweights, nfep[efptNR];
1307 t_lambda *fep = ir->fepvals;
1308 t_expanded *expand = ir->expandedvals;
1309 real **count_fep_lambdas;
1310 bool bOneLambda = TRUE;
1312 snew(count_fep_lambdas, efptNR);
1314 /* FEP input processing */
1315 /* first, identify the number of lambda values for each type.
1316 All that are nonzero must have the same number */
1318 for (i = 0; i < efptNR; i++)
1320 parse_n_real(fep_lambda[i], &(nfep[i]), &(count_fep_lambdas[i]), wi);
1323 /* now, determine the number of components. All must be either zero, or equal. */
1326 for (i = 0; i < efptNR; i++)
1328 if (nfep[i] > max_n_lambda)
1330 max_n_lambda = nfep[i]; /* here's a nonzero one. All of them
1331 must have the same number if its not zero.*/
1336 for (i = 0; i < efptNR; i++)
1340 ir->fepvals->separate_dvdl[i] = FALSE;
1342 else if (nfep[i] == max_n_lambda)
1344 if (i != efptTEMPERATURE) /* we treat this differently -- not really a reason to compute the derivative with
1345 respect to the temperature currently */
1347 ir->fepvals->separate_dvdl[i] = TRUE;
1352 gmx_fatal(FARGS, "Number of lambdas (%d) for FEP type %s not equal to number of other types (%d)",
1353 nfep[i], efpt_names[i], max_n_lambda);
1356 /* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
1357 ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
1359 /* the number of lambdas is the number we've read in, which is either zero
1360 or the same for all */
1361 fep->n_lambda = max_n_lambda;
1363 /* allocate space for the array of lambda values */
1364 snew(fep->all_lambda, efptNR);
1365 /* if init_lambda is defined, we need to set lambda */
1366 if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
1368 ir->fepvals->separate_dvdl[efptFEP] = TRUE;
1370 /* otherwise allocate the space for all of the lambdas, and transfer the data */
1371 for (i = 0; i < efptNR; i++)
1373 snew(fep->all_lambda[i], fep->n_lambda);
1374 if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
1377 for (j = 0; j < fep->n_lambda; j++)
1379 fep->all_lambda[i][j] = static_cast<double>(count_fep_lambdas[i][j]);
1381 sfree(count_fep_lambdas[i]);
1384 sfree(count_fep_lambdas);
1386 /* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
1387 bookkeeping -- for now, init_lambda */
1389 if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
1391 for (i = 0; i < fep->n_lambda; i++)
1393 fep->all_lambda[efptFEP][i] = fep->init_lambda;
1397 /* check to see if only a single component lambda is defined, and soft core is defined.
1398 In this case, turn on coulomb soft core */
1400 if (max_n_lambda == 0)
1406 for (i = 0; i < efptNR; i++)
1408 if ((nfep[i] != 0) && (i != efptFEP))
1414 if ((bOneLambda) && (fep->sc_alpha > 0))
1416 fep->bScCoul = TRUE;
1419 /* Fill in the others with the efptFEP if they are not explicitly
1420 specified (i.e. nfep[i] == 0). This means if fep is not defined,
1421 they are all zero. */
1423 for (i = 0; i < efptNR; i++)
1425 if ((nfep[i] == 0) && (i != efptFEP))
1427 for (j = 0; j < fep->n_lambda; j++)
1429 fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
1435 /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
1436 if (fep->sc_r_power == 48)
1438 if (fep->sc_alpha > 0.1)
1440 gmx_fatal(FARGS, "sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004", fep->sc_alpha);
1444 /* now read in the weights */
1445 parse_n_real(weights, &nweights, &(expand->init_lambda_weights), wi);
1448 snew(expand->init_lambda_weights, fep->n_lambda); /* initialize to zero */
1450 else if (nweights != fep->n_lambda)
1452 gmx_fatal(FARGS, "Number of weights (%d) is not equal to number of lambda values (%d)",
1453 nweights, fep->n_lambda);
1455 if ((expand->nstexpanded < 0) && (ir->efep != efepNO))
1457 expand->nstexpanded = fep->nstdhdl;
1458 /* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
1463 static void do_simtemp_params(t_inputrec *ir)
1466 snew(ir->simtempvals->temperatures, ir->fepvals->n_lambda);
1467 GetSimTemps(ir->fepvals->n_lambda, ir->simtempvals, ir->fepvals->all_lambda[efptTEMPERATURE]);
1471 convertYesNos(warninp_t /*wi*/, gmx::ArrayRef<const std::string> inputs, const char * /*name*/, gmx_bool *outputs)
1474 for (const auto &input : inputs)
1476 outputs[i] = gmx::equalCaseInsensitive(input, "Y", 1);
1481 template <typename T> void
1482 convertInts(warninp_t wi, gmx::ArrayRef<const std::string> inputs, const char *name, T *outputs)
1485 for (const auto &input : inputs)
1489 outputs[i] = gmx::fromStdString<T>(input);
1491 catch (gmx::GromacsException &)
1493 auto message = gmx::formatString("Invalid value for mdp option %s. %s should only consist of integers separated by spaces.",
1495 warning_error(wi, message);
1502 convertReals(warninp_t wi, gmx::ArrayRef<const std::string> inputs, const char *name, real *outputs)
1505 for (const auto &input : inputs)
1509 outputs[i] = gmx::fromString<real>(input);
1511 catch (gmx::GromacsException &)
1513 auto message = gmx::formatString("Invalid value for mdp option %s. %s should only consist of real numbers separated by spaces.",
1515 warning_error(wi, message);
1522 convertRvecs(warninp_t wi, gmx::ArrayRef<const std::string> inputs, const char *name, rvec *outputs)
1525 for (const auto &input : inputs)
1529 outputs[i][d] = gmx::fromString<real>(input);
1531 catch (gmx::GromacsException &)
1533 auto message = gmx::formatString("Invalid value for mdp option %s. %s should only consist of real numbers separated by spaces.",
1535 warning_error(wi, message);
1546 static void do_wall_params(t_inputrec *ir,
1547 char *wall_atomtype, char *wall_density,
1551 opts->wall_atomtype[0] = nullptr;
1552 opts->wall_atomtype[1] = nullptr;
1554 ir->wall_atomtype[0] = -1;
1555 ir->wall_atomtype[1] = -1;
1556 ir->wall_density[0] = 0;
1557 ir->wall_density[1] = 0;
1561 auto wallAtomTypes = gmx::splitString(wall_atomtype);
1562 if (wallAtomTypes.size() != size_t(ir->nwall))
1564 gmx_fatal(FARGS, "Expected %d elements for wall_atomtype, found %zu",
1565 ir->nwall, wallAtomTypes.size());
1567 for (int i = 0; i < ir->nwall; i++)
1569 opts->wall_atomtype[i] = gmx_strdup(wallAtomTypes[i].c_str());
1572 if (ir->wall_type == ewt93 || ir->wall_type == ewt104)
1574 auto wallDensity = gmx::splitString(wall_density);
1575 if (wallDensity.size() != size_t(ir->nwall))
1577 gmx_fatal(FARGS, "Expected %d elements for wall-density, found %zu", ir->nwall, wallDensity.size());
1579 convertReals(wi, wallDensity, "wall-density", ir->wall_density);
1580 for (int i = 0; i < ir->nwall; i++)
1582 if (ir->wall_density[i] <= 0)
1584 gmx_fatal(FARGS, "wall-density[%d] = %f\n", i, ir->wall_density[i]);
1591 static void add_wall_energrps(SimulationGroups *groups, int nwall, t_symtab *symtab)
1595 AtomGroupIndices *grps = &(groups->groups[SimulationAtomGroupType::EnergyOutput]);
1596 for (int i = 0; i < nwall; i++)
1598 groups->groupNames.emplace_back(
1601 gmx::formatString("wall%d", i).c_str()));
1602 grps->emplace_back(groups->groupNames.size() - 1);
1607 static void read_expandedparams(std::vector<t_inpfile> *inp,
1608 t_expanded *expand, warninp_t wi)
1610 /* read expanded ensemble parameters */
1611 printStringNewline(inp, "expanded ensemble variables");
1612 expand->nstexpanded = get_eint(inp, "nstexpanded", -1, wi);
1613 expand->elamstats = get_eeenum(inp, "lmc-stats", elamstats_names, wi);
1614 expand->elmcmove = get_eeenum(inp, "lmc-move", elmcmove_names, wi);
1615 expand->elmceq = get_eeenum(inp, "lmc-weights-equil", elmceq_names, wi);
1616 expand->equil_n_at_lam = get_eint(inp, "weight-equil-number-all-lambda", -1, wi);
1617 expand->equil_samples = get_eint(inp, "weight-equil-number-samples", -1, wi);
1618 expand->equil_steps = get_eint(inp, "weight-equil-number-steps", -1, wi);
1619 expand->equil_wl_delta = get_ereal(inp, "weight-equil-wl-delta", -1, wi);
1620 expand->equil_ratio = get_ereal(inp, "weight-equil-count-ratio", -1, wi);
1621 printStringNewline(inp, "Seed for Monte Carlo in lambda space");
1622 expand->lmc_seed = get_eint(inp, "lmc-seed", -1, wi);
1623 expand->mc_temp = get_ereal(inp, "mc-temperature", -1, wi);
1624 expand->lmc_repeats = get_eint(inp, "lmc-repeats", 1, wi);
1625 expand->gibbsdeltalam = get_eint(inp, "lmc-gibbsdelta", -1, wi);
1626 expand->lmc_forced_nstart = get_eint(inp, "lmc-forced-nstart", 0, wi);
1627 expand->bSymmetrizedTMatrix = (get_eeenum(inp, "symmetrized-transition-matrix", yesno_names, wi) != 0);
1628 expand->nstTij = get_eint(inp, "nst-transition-matrix", -1, wi);
1629 expand->minvarmin = get_eint(inp, "mininum-var-min", 100, wi); /*default is reasonable */
1630 expand->c_range = get_eint(inp, "weight-c-range", 0, wi); /* default is just C=0 */
1631 expand->wl_scale = get_ereal(inp, "wl-scale", 0.8, wi);
1632 expand->wl_ratio = get_ereal(inp, "wl-ratio", 0.8, wi);
1633 expand->init_wl_delta = get_ereal(inp, "init-wl-delta", 1.0, wi);
1634 expand->bWLoneovert = (get_eeenum(inp, "wl-oneovert", yesno_names, wi) != 0);
1637 /*! \brief Return whether an end state with the given coupling-lambda
1638 * value describes fully-interacting VDW.
1640 * \param[in] couple_lambda_value Enumeration ecouplam value describing the end state
1641 * \return Whether VDW is on (i.e. the user chose vdw or vdw-q in the .mdp file)
1643 static bool couple_lambda_has_vdw_on(int couple_lambda_value)
1645 return (couple_lambda_value == ecouplamVDW ||
1646 couple_lambda_value == ecouplamVDWQ);
1652 class MdpErrorHandler : public gmx::IKeyValueTreeErrorHandler
1655 explicit MdpErrorHandler(warninp_t wi)
1656 : wi_(wi), mapping_(nullptr)
1660 void setBackMapping(const gmx::IKeyValueTreeBackMapping &mapping)
1662 mapping_ = &mapping;
1665 bool onError(gmx::UserInputError *ex, const gmx::KeyValueTreePath &context) override
1667 ex->prependContext(gmx::formatString("Error in mdp option \"%s\":",
1668 getOptionName(context).c_str()));
1669 std::string message = gmx::formatExceptionMessageToString(*ex);
1670 warning_error(wi_, message.c_str());
1675 std::string getOptionName(const gmx::KeyValueTreePath &context)
1677 if (mapping_ != nullptr)
1679 gmx::KeyValueTreePath path = mapping_->originalPath(context);
1680 GMX_ASSERT(path.size() == 1, "Inconsistent mapping back to mdp options");
1683 GMX_ASSERT(context.size() == 1, "Inconsistent context for mdp option parsing");
1688 const gmx::IKeyValueTreeBackMapping *mapping_;
1693 void get_ir(const char *mdparin, const char *mdparout,
1694 gmx::MDModules *mdModules, t_inputrec *ir, t_gromppopts *opts,
1695 WriteMdpHeader writeMdpHeader, warninp_t wi)
1698 double dumdub[2][6];
1700 char warn_buf[STRLEN];
1701 t_lambda *fep = ir->fepvals;
1702 t_expanded *expand = ir->expandedvals;
1704 const char *no_names[] = { "no", nullptr };
1706 init_inputrec_strings();
1707 gmx::TextInputFile stream(mdparin);
1708 std::vector<t_inpfile> inp = read_inpfile(&stream, mdparin, wi);
1710 snew(dumstr[0], STRLEN);
1711 snew(dumstr[1], STRLEN);
1713 if (-1 == search_einp(inp, "cutoff-scheme"))
1716 "%s did not specify a value for the .mdp option "
1717 "\"cutoff-scheme\". As of GROMACS 2020, the Verlet scheme "
1718 "is the only cutoff scheme supported. This may affect your "
1719 "simulation if you are using an old mdp file that assumes use "
1720 "of the (removed) group cutoff scheme.", mdparin);
1721 warning_note(wi, warn_buf);
1724 /* ignore the following deprecated commands */
1725 replace_inp_entry(inp, "title", nullptr);
1726 replace_inp_entry(inp, "cpp", nullptr);
1727 replace_inp_entry(inp, "domain-decomposition", nullptr);
1728 replace_inp_entry(inp, "andersen-seed", nullptr);
1729 replace_inp_entry(inp, "dihre", nullptr);
1730 replace_inp_entry(inp, "dihre-fc", nullptr);
1731 replace_inp_entry(inp, "dihre-tau", nullptr);
1732 replace_inp_entry(inp, "nstdihreout", nullptr);
1733 replace_inp_entry(inp, "nstcheckpoint", nullptr);
1734 replace_inp_entry(inp, "optimize-fft", nullptr);
1735 replace_inp_entry(inp, "adress_type", nullptr);
1736 replace_inp_entry(inp, "adress_const_wf", nullptr);
1737 replace_inp_entry(inp, "adress_ex_width", nullptr);
1738 replace_inp_entry(inp, "adress_hy_width", nullptr);
1739 replace_inp_entry(inp, "adress_ex_forcecap", nullptr);
1740 replace_inp_entry(inp, "adress_interface_correction", nullptr);
1741 replace_inp_entry(inp, "adress_site", nullptr);
1742 replace_inp_entry(inp, "adress_reference_coords", nullptr);
1743 replace_inp_entry(inp, "adress_tf_grp_names", nullptr);
1744 replace_inp_entry(inp, "adress_cg_grp_names", nullptr);
1745 replace_inp_entry(inp, "adress_do_hybridpairs", nullptr);
1746 replace_inp_entry(inp, "rlistlong", nullptr);
1747 replace_inp_entry(inp, "nstcalclr", nullptr);
1748 replace_inp_entry(inp, "pull-print-com2", nullptr);
1749 replace_inp_entry(inp, "gb-algorithm", nullptr);
1750 replace_inp_entry(inp, "nstgbradii", nullptr);
1751 replace_inp_entry(inp, "rgbradii", nullptr);
1752 replace_inp_entry(inp, "gb-epsilon-solvent", nullptr);
1753 replace_inp_entry(inp, "gb-saltconc", nullptr);
1754 replace_inp_entry(inp, "gb-obc-alpha", nullptr);
1755 replace_inp_entry(inp, "gb-obc-beta", nullptr);
1756 replace_inp_entry(inp, "gb-obc-gamma", nullptr);
1757 replace_inp_entry(inp, "gb-dielectric-offset", nullptr);
1758 replace_inp_entry(inp, "sa-algorithm", nullptr);
1759 replace_inp_entry(inp, "sa-surface-tension", nullptr);
1761 /* replace the following commands with the clearer new versions*/
1762 replace_inp_entry(inp, "unconstrained-start", "continuation");
1763 replace_inp_entry(inp, "foreign-lambda", "fep-lambdas");
1764 replace_inp_entry(inp, "verlet-buffer-drift", "verlet-buffer-tolerance");
1765 replace_inp_entry(inp, "nstxtcout", "nstxout-compressed");
1766 replace_inp_entry(inp, "xtc-grps", "compressed-x-grps");
1767 replace_inp_entry(inp, "xtc-precision", "compressed-x-precision");
1768 replace_inp_entry(inp, "pull-print-com1", "pull-print-com");
1770 printStringNewline(&inp, "VARIOUS PREPROCESSING OPTIONS");
1771 printStringNoNewline(&inp, "Preprocessor information: use cpp syntax.");
1772 printStringNoNewline(&inp, "e.g.: -I/home/joe/doe -I/home/mary/roe");
1773 setStringEntry(&inp, "include", opts->include, nullptr);
1774 printStringNoNewline(&inp, "e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)");
1775 setStringEntry(&inp, "define", opts->define, nullptr);
1777 printStringNewline(&inp, "RUN CONTROL PARAMETERS");
1778 ir->eI = get_eeenum(&inp, "integrator", ei_names, wi);
1779 printStringNoNewline(&inp, "Start time and timestep in ps");
1780 ir->init_t = get_ereal(&inp, "tinit", 0.0, wi);
1781 ir->delta_t = get_ereal(&inp, "dt", 0.001, wi);
1782 ir->nsteps = get_eint64(&inp, "nsteps", 0, wi);
1783 printStringNoNewline(&inp, "For exact run continuation or redoing part of a run");
1784 ir->init_step = get_eint64(&inp, "init-step", 0, wi);
1785 printStringNoNewline(&inp, "Part index is updated automatically on checkpointing (keeps files separate)");
1786 ir->simulation_part = get_eint(&inp, "simulation-part", 1, wi);
1787 printStringNoNewline(&inp, "mode for center of mass motion removal");
1788 ir->comm_mode = get_eeenum(&inp, "comm-mode", ecm_names, wi);
1789 printStringNoNewline(&inp, "number of steps for center of mass motion removal");
1790 ir->nstcomm = get_eint(&inp, "nstcomm", 100, wi);
1791 printStringNoNewline(&inp, "group(s) for center of mass motion removal");
1792 setStringEntry(&inp, "comm-grps", is->vcm, nullptr);
1794 printStringNewline(&inp, "LANGEVIN DYNAMICS OPTIONS");
1795 printStringNoNewline(&inp, "Friction coefficient (amu/ps) and random seed");
1796 ir->bd_fric = get_ereal(&inp, "bd-fric", 0.0, wi);
1797 ir->ld_seed = get_eint64(&inp, "ld-seed", -1, wi);
1800 printStringNewline(&inp, "ENERGY MINIMIZATION OPTIONS");
1801 printStringNoNewline(&inp, "Force tolerance and initial step-size");
1802 ir->em_tol = get_ereal(&inp, "emtol", 10.0, wi);
1803 ir->em_stepsize = get_ereal(&inp, "emstep", 0.01, wi);
1804 printStringNoNewline(&inp, "Max number of iterations in relax-shells");
1805 ir->niter = get_eint(&inp, "niter", 20, wi);
1806 printStringNoNewline(&inp, "Step size (ps^2) for minimization of flexible constraints");
1807 ir->fc_stepsize = get_ereal(&inp, "fcstep", 0, wi);
1808 printStringNoNewline(&inp, "Frequency of steepest descents steps when doing CG");
1809 ir->nstcgsteep = get_eint(&inp, "nstcgsteep", 1000, wi);
1810 ir->nbfgscorr = get_eint(&inp, "nbfgscorr", 10, wi);
1812 printStringNewline(&inp, "TEST PARTICLE INSERTION OPTIONS");
1813 ir->rtpi = get_ereal(&inp, "rtpi", 0.05, wi);
1815 /* Output options */
1816 printStringNewline(&inp, "OUTPUT CONTROL OPTIONS");
1817 printStringNoNewline(&inp, "Output frequency for coords (x), velocities (v) and forces (f)");
1818 ir->nstxout = get_eint(&inp, "nstxout", 0, wi);
1819 ir->nstvout = get_eint(&inp, "nstvout", 0, wi);
1820 ir->nstfout = get_eint(&inp, "nstfout", 0, wi);
1821 printStringNoNewline(&inp, "Output frequency for energies to log file and energy file");
1822 ir->nstlog = get_eint(&inp, "nstlog", 1000, wi);
1823 ir->nstcalcenergy = get_eint(&inp, "nstcalcenergy", 100, wi);
1824 ir->nstenergy = get_eint(&inp, "nstenergy", 1000, wi);
1825 printStringNoNewline(&inp, "Output frequency and precision for .xtc file");
1826 ir->nstxout_compressed = get_eint(&inp, "nstxout-compressed", 0, wi);
1827 ir->x_compression_precision = get_ereal(&inp, "compressed-x-precision", 1000.0, wi);
1828 printStringNoNewline(&inp, "This selects the subset of atoms for the compressed");
1829 printStringNoNewline(&inp, "trajectory file. You can select multiple groups. By");
1830 printStringNoNewline(&inp, "default, all atoms will be written.");
1831 setStringEntry(&inp, "compressed-x-grps", is->x_compressed_groups, nullptr);
1832 printStringNoNewline(&inp, "Selection of energy groups");
1833 setStringEntry(&inp, "energygrps", is->energy, nullptr);
1835 /* Neighbor searching */
1836 printStringNewline(&inp, "NEIGHBORSEARCHING PARAMETERS");
1837 printStringNoNewline(&inp, "cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)");
1838 ir->cutoff_scheme = get_eeenum(&inp, "cutoff-scheme", ecutscheme_names, wi);
1839 printStringNoNewline(&inp, "nblist update frequency");
1840 ir->nstlist = get_eint(&inp, "nstlist", 10, wi);
1841 printStringNoNewline(&inp, "ns algorithm (simple or grid)");
1842 ir->ns_type = get_eeenum(&inp, "ns-type", ens_names, wi);
1843 printStringNoNewline(&inp, "Periodic boundary conditions: xyz, no, xy");
1844 ir->ePBC = get_eeenum(&inp, "pbc", epbc_names, wi);
1845 ir->bPeriodicMols = get_eeenum(&inp, "periodic-molecules", yesno_names, wi) != 0;
1846 printStringNoNewline(&inp, "Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,");
1847 printStringNoNewline(&inp, "a value of -1 means: use rlist");
1848 ir->verletbuf_tol = get_ereal(&inp, "verlet-buffer-tolerance", 0.005, wi);
1849 printStringNoNewline(&inp, "nblist cut-off");
1850 ir->rlist = get_ereal(&inp, "rlist", 1.0, wi);
1851 printStringNoNewline(&inp, "long-range cut-off for switched potentials");
1853 /* Electrostatics */
1854 printStringNewline(&inp, "OPTIONS FOR ELECTROSTATICS AND VDW");
1855 printStringNoNewline(&inp, "Method for doing electrostatics");
1856 ir->coulombtype = get_eeenum(&inp, "coulombtype", eel_names, wi);
1857 ir->coulomb_modifier = get_eeenum(&inp, "coulomb-modifier", eintmod_names, wi);
1858 printStringNoNewline(&inp, "cut-off lengths");
1859 ir->rcoulomb_switch = get_ereal(&inp, "rcoulomb-switch", 0.0, wi);
1860 ir->rcoulomb = get_ereal(&inp, "rcoulomb", 1.0, wi);
1861 printStringNoNewline(&inp, "Relative dielectric constant for the medium and the reaction field");
1862 ir->epsilon_r = get_ereal(&inp, "epsilon-r", 1.0, wi);
1863 ir->epsilon_rf = get_ereal(&inp, "epsilon-rf", 0.0, wi);
1864 printStringNoNewline(&inp, "Method for doing Van der Waals");
1865 ir->vdwtype = get_eeenum(&inp, "vdw-type", evdw_names, wi);
1866 ir->vdw_modifier = get_eeenum(&inp, "vdw-modifier", eintmod_names, wi);
1867 printStringNoNewline(&inp, "cut-off lengths");
1868 ir->rvdw_switch = get_ereal(&inp, "rvdw-switch", 0.0, wi);
1869 ir->rvdw = get_ereal(&inp, "rvdw", 1.0, wi);
1870 printStringNoNewline(&inp, "Apply long range dispersion corrections for Energy and Pressure");
1871 ir->eDispCorr = get_eeenum(&inp, "DispCorr", edispc_names, wi);
1872 printStringNoNewline(&inp, "Extension of the potential lookup tables beyond the cut-off");
1873 ir->tabext = get_ereal(&inp, "table-extension", 1.0, wi);
1874 printStringNoNewline(&inp, "Separate tables between energy group pairs");
1875 setStringEntry(&inp, "energygrp-table", is->egptable, nullptr);
1876 printStringNoNewline(&inp, "Spacing for the PME/PPPM FFT grid");
1877 ir->fourier_spacing = get_ereal(&inp, "fourierspacing", 0.12, wi);
1878 printStringNoNewline(&inp, "FFT grid size, when a value is 0 fourierspacing will be used");
1879 ir->nkx = get_eint(&inp, "fourier-nx", 0, wi);
1880 ir->nky = get_eint(&inp, "fourier-ny", 0, wi);
1881 ir->nkz = get_eint(&inp, "fourier-nz", 0, wi);
1882 printStringNoNewline(&inp, "EWALD/PME/PPPM parameters");
1883 ir->pme_order = get_eint(&inp, "pme-order", 4, wi);
1884 ir->ewald_rtol = get_ereal(&inp, "ewald-rtol", 0.00001, wi);
1885 ir->ewald_rtol_lj = get_ereal(&inp, "ewald-rtol-lj", 0.001, wi);
1886 ir->ljpme_combination_rule = get_eeenum(&inp, "lj-pme-comb-rule", eljpme_names, wi);
1887 ir->ewald_geometry = get_eeenum(&inp, "ewald-geometry", eewg_names, wi);
1888 ir->epsilon_surface = get_ereal(&inp, "epsilon-surface", 0.0, wi);
1890 /* Implicit solvation is no longer supported, but we need grompp
1891 to be able to refuse old .mdp files that would have built a tpr
1892 to run it. Thus, only "no" is accepted. */
1893 ir->implicit_solvent = (get_eeenum(&inp, "implicit-solvent", no_names, wi) != 0);
1895 /* Coupling stuff */
1896 printStringNewline(&inp, "OPTIONS FOR WEAK COUPLING ALGORITHMS");
1897 printStringNoNewline(&inp, "Temperature coupling");
1898 ir->etc = get_eeenum(&inp, "tcoupl", etcoupl_names, wi);
1899 ir->nsttcouple = get_eint(&inp, "nsttcouple", -1, wi);
1900 ir->opts.nhchainlength = get_eint(&inp, "nh-chain-length", 10, wi);
1901 ir->bPrintNHChains = (get_eeenum(&inp, "print-nose-hoover-chain-variables", yesno_names, wi) != 0);
1902 printStringNoNewline(&inp, "Groups to couple separately");
1903 setStringEntry(&inp, "tc-grps", is->tcgrps, nullptr);
1904 printStringNoNewline(&inp, "Time constant (ps) and reference temperature (K)");
1905 setStringEntry(&inp, "tau-t", is->tau_t, nullptr);
1906 setStringEntry(&inp, "ref-t", is->ref_t, nullptr);
1907 printStringNoNewline(&inp, "pressure coupling");
1908 ir->epc = get_eeenum(&inp, "pcoupl", epcoupl_names, wi);
1909 ir->epct = get_eeenum(&inp, "pcoupltype", epcoupltype_names, wi);
1910 ir->nstpcouple = get_eint(&inp, "nstpcouple", -1, wi);
1911 printStringNoNewline(&inp, "Time constant (ps), compressibility (1/bar) and reference P (bar)");
1912 ir->tau_p = get_ereal(&inp, "tau-p", 1.0, wi);
1913 setStringEntry(&inp, "compressibility", dumstr[0], nullptr);
1914 setStringEntry(&inp, "ref-p", dumstr[1], nullptr);
1915 printStringNoNewline(&inp, "Scaling of reference coordinates, No, All or COM");
1916 ir->refcoord_scaling = get_eeenum(&inp, "refcoord-scaling", erefscaling_names, wi);
1919 printStringNewline(&inp, "OPTIONS FOR QMMM calculations");
1920 ir->bQMMM = (get_eeenum(&inp, "QMMM", yesno_names, wi) != 0);
1921 printStringNoNewline(&inp, "Groups treated Quantum Mechanically");
1922 setStringEntry(&inp, "QMMM-grps", is->QMMM, nullptr);
1923 printStringNoNewline(&inp, "QM method");
1924 setStringEntry(&inp, "QMmethod", is->QMmethod, nullptr);
1925 printStringNoNewline(&inp, "QMMM scheme");
1926 ir->QMMMscheme = get_eeenum(&inp, "QMMMscheme", eQMMMscheme_names, wi);
1927 printStringNoNewline(&inp, "QM basisset");
1928 setStringEntry(&inp, "QMbasis", is->QMbasis, nullptr);
1929 printStringNoNewline(&inp, "QM charge");
1930 setStringEntry(&inp, "QMcharge", is->QMcharge, nullptr);
1931 printStringNoNewline(&inp, "QM multiplicity");
1932 setStringEntry(&inp, "QMmult", is->QMmult, nullptr);
1933 printStringNoNewline(&inp, "Surface Hopping");
1934 setStringEntry(&inp, "SH", is->bSH, nullptr);
1935 printStringNoNewline(&inp, "CAS space options");
1936 setStringEntry(&inp, "CASorbitals", is->CASorbitals, nullptr);
1937 setStringEntry(&inp, "CASelectrons", is->CASelectrons, nullptr);
1938 setStringEntry(&inp, "SAon", is->SAon, nullptr);
1939 setStringEntry(&inp, "SAoff", is->SAoff, nullptr);
1940 setStringEntry(&inp, "SAsteps", is->SAsteps, nullptr);
1941 printStringNoNewline(&inp, "Scale factor for MM charges");
1942 ir->scalefactor = get_ereal(&inp, "MMChargeScaleFactor", 1.0, wi);
1944 /* Simulated annealing */
1945 printStringNewline(&inp, "SIMULATED ANNEALING");
1946 printStringNoNewline(&inp, "Type of annealing for each temperature group (no/single/periodic)");
1947 setStringEntry(&inp, "annealing", is->anneal, nullptr);
1948 printStringNoNewline(&inp, "Number of time points to use for specifying annealing in each group");
1949 setStringEntry(&inp, "annealing-npoints", is->anneal_npoints, nullptr);
1950 printStringNoNewline(&inp, "List of times at the annealing points for each group");
1951 setStringEntry(&inp, "annealing-time", is->anneal_time, nullptr);
1952 printStringNoNewline(&inp, "Temp. at each annealing point, for each group.");
1953 setStringEntry(&inp, "annealing-temp", is->anneal_temp, nullptr);
1956 printStringNewline(&inp, "GENERATE VELOCITIES FOR STARTUP RUN");
1957 opts->bGenVel = (get_eeenum(&inp, "gen-vel", yesno_names, wi) != 0);
1958 opts->tempi = get_ereal(&inp, "gen-temp", 300.0, wi);
1959 opts->seed = get_eint(&inp, "gen-seed", -1, wi);
1962 printStringNewline(&inp, "OPTIONS FOR BONDS");
1963 opts->nshake = get_eeenum(&inp, "constraints", constraints, wi);
1964 printStringNoNewline(&inp, "Type of constraint algorithm");
1965 ir->eConstrAlg = get_eeenum(&inp, "constraint-algorithm", econstr_names, wi);
1966 printStringNoNewline(&inp, "Do not constrain the start configuration");
1967 ir->bContinuation = (get_eeenum(&inp, "continuation", yesno_names, wi) != 0);
1968 printStringNoNewline(&inp, "Use successive overrelaxation to reduce the number of shake iterations");
1969 ir->bShakeSOR = (get_eeenum(&inp, "Shake-SOR", yesno_names, wi) != 0);
1970 printStringNoNewline(&inp, "Relative tolerance of shake");
1971 ir->shake_tol = get_ereal(&inp, "shake-tol", 0.0001, wi);
1972 printStringNoNewline(&inp, "Highest order in the expansion of the constraint coupling matrix");
1973 ir->nProjOrder = get_eint(&inp, "lincs-order", 4, wi);
1974 printStringNoNewline(&inp, "Number of iterations in the final step of LINCS. 1 is fine for");
1975 printStringNoNewline(&inp, "normal simulations, but use 2 to conserve energy in NVE runs.");
1976 printStringNoNewline(&inp, "For energy minimization with constraints it should be 4 to 8.");
1977 ir->nLincsIter = get_eint(&inp, "lincs-iter", 1, wi);
1978 printStringNoNewline(&inp, "Lincs will write a warning to the stderr if in one step a bond");
1979 printStringNoNewline(&inp, "rotates over more degrees than");
1980 ir->LincsWarnAngle = get_ereal(&inp, "lincs-warnangle", 30.0, wi);
1981 printStringNoNewline(&inp, "Convert harmonic bonds to morse potentials");
1982 opts->bMorse = (get_eeenum(&inp, "morse", yesno_names, wi) != 0);
1984 /* Energy group exclusions */
1985 printStringNewline(&inp, "ENERGY GROUP EXCLUSIONS");
1986 printStringNoNewline(&inp, "Pairs of energy groups for which all non-bonded interactions are excluded");
1987 setStringEntry(&inp, "energygrp-excl", is->egpexcl, nullptr);
1990 printStringNewline(&inp, "WALLS");
1991 printStringNoNewline(&inp, "Number of walls, type, atom types, densities and box-z scale factor for Ewald");
1992 ir->nwall = get_eint(&inp, "nwall", 0, wi);
1993 ir->wall_type = get_eeenum(&inp, "wall-type", ewt_names, wi);
1994 ir->wall_r_linpot = get_ereal(&inp, "wall-r-linpot", -1, wi);
1995 setStringEntry(&inp, "wall-atomtype", is->wall_atomtype, nullptr);
1996 setStringEntry(&inp, "wall-density", is->wall_density, nullptr);
1997 ir->wall_ewald_zfac = get_ereal(&inp, "wall-ewald-zfac", 3, wi);
2000 printStringNewline(&inp, "COM PULLING");
2001 ir->bPull = (get_eeenum(&inp, "pull", yesno_names, wi) != 0);
2005 is->pull_grp = read_pullparams(&inp, ir->pull, wi);
2009 NOTE: needs COM pulling input */
2010 printStringNewline(&inp, "AWH biasing");
2011 ir->bDoAwh = (get_eeenum(&inp, "awh", yesno_names, wi) != 0);
2016 ir->awhParams = gmx::readAndCheckAwhParams(&inp, ir, wi);
2020 gmx_fatal(FARGS, "AWH biasing is only compatible with COM pulling turned on");
2024 /* Enforced rotation */
2025 printStringNewline(&inp, "ENFORCED ROTATION");
2026 printStringNoNewline(&inp, "Enforced rotation: No or Yes");
2027 ir->bRot = (get_eeenum(&inp, "rotation", yesno_names, wi) != 0);
2031 is->rot_grp = read_rotparams(&inp, ir->rot, wi);
2034 /* Interactive MD */
2036 printStringNewline(&inp, "Group to display and/or manipulate in interactive MD session");
2037 setStringEntry(&inp, "IMD-group", is->imd_grp, nullptr);
2038 if (is->imd_grp[0] != '\0')
2045 printStringNewline(&inp, "NMR refinement stuff");
2046 printStringNoNewline(&inp, "Distance restraints type: No, Simple or Ensemble");
2047 ir->eDisre = get_eeenum(&inp, "disre", edisre_names, wi);
2048 printStringNoNewline(&inp, "Force weighting of pairs in one distance restraint: Conservative or Equal");
2049 ir->eDisreWeighting = get_eeenum(&inp, "disre-weighting", edisreweighting_names, wi);
2050 printStringNoNewline(&inp, "Use sqrt of the time averaged times the instantaneous violation");
2051 ir->bDisreMixed = (get_eeenum(&inp, "disre-mixed", yesno_names, wi) != 0);
2052 ir->dr_fc = get_ereal(&inp, "disre-fc", 1000.0, wi);
2053 ir->dr_tau = get_ereal(&inp, "disre-tau", 0.0, wi);
2054 printStringNoNewline(&inp, "Output frequency for pair distances to energy file");
2055 ir->nstdisreout = get_eint(&inp, "nstdisreout", 100, wi);
2056 printStringNoNewline(&inp, "Orientation restraints: No or Yes");
2057 opts->bOrire = (get_eeenum(&inp, "orire", yesno_names, wi) != 0);
2058 printStringNoNewline(&inp, "Orientation restraints force constant and tau for time averaging");
2059 ir->orires_fc = get_ereal(&inp, "orire-fc", 0.0, wi);
2060 ir->orires_tau = get_ereal(&inp, "orire-tau", 0.0, wi);
2061 setStringEntry(&inp, "orire-fitgrp", is->orirefitgrp, nullptr);
2062 printStringNoNewline(&inp, "Output frequency for trace(SD) and S to energy file");
2063 ir->nstorireout = get_eint(&inp, "nstorireout", 100, wi);
2065 /* free energy variables */
2066 printStringNewline(&inp, "Free energy variables");
2067 ir->efep = get_eeenum(&inp, "free-energy", efep_names, wi);
2068 setStringEntry(&inp, "couple-moltype", is->couple_moltype, nullptr);
2069 opts->couple_lam0 = get_eeenum(&inp, "couple-lambda0", couple_lam, wi);
2070 opts->couple_lam1 = get_eeenum(&inp, "couple-lambda1", couple_lam, wi);
2071 opts->bCoupleIntra = (get_eeenum(&inp, "couple-intramol", yesno_names, wi) != 0);
2073 fep->init_lambda = get_ereal(&inp, "init-lambda", -1, wi); /* start with -1 so
2075 it was not entered */
2076 fep->init_fep_state = get_eint(&inp, "init-lambda-state", -1, wi);
2077 fep->delta_lambda = get_ereal(&inp, "delta-lambda", 0.0, wi);
2078 fep->nstdhdl = get_eint(&inp, "nstdhdl", 50, wi);
2079 setStringEntry(&inp, "fep-lambdas", is->fep_lambda[efptFEP], nullptr);
2080 setStringEntry(&inp, "mass-lambdas", is->fep_lambda[efptMASS], nullptr);
2081 setStringEntry(&inp, "coul-lambdas", is->fep_lambda[efptCOUL], nullptr);
2082 setStringEntry(&inp, "vdw-lambdas", is->fep_lambda[efptVDW], nullptr);
2083 setStringEntry(&inp, "bonded-lambdas", is->fep_lambda[efptBONDED], nullptr);
2084 setStringEntry(&inp, "restraint-lambdas", is->fep_lambda[efptRESTRAINT], nullptr);
2085 setStringEntry(&inp, "temperature-lambdas", is->fep_lambda[efptTEMPERATURE], nullptr);
2086 fep->lambda_neighbors = get_eint(&inp, "calc-lambda-neighbors", 1, wi);
2087 setStringEntry(&inp, "init-lambda-weights", is->lambda_weights, nullptr);
2088 fep->edHdLPrintEnergy = get_eeenum(&inp, "dhdl-print-energy", edHdLPrintEnergy_names, wi);
2089 fep->sc_alpha = get_ereal(&inp, "sc-alpha", 0.0, wi);
2090 fep->sc_power = get_eint(&inp, "sc-power", 1, wi);
2091 fep->sc_r_power = get_ereal(&inp, "sc-r-power", 6.0, wi);
2092 fep->sc_sigma = get_ereal(&inp, "sc-sigma", 0.3, wi);
2093 fep->bScCoul = (get_eeenum(&inp, "sc-coul", yesno_names, wi) != 0);
2094 fep->dh_hist_size = get_eint(&inp, "dh_hist_size", 0, wi);
2095 fep->dh_hist_spacing = get_ereal(&inp, "dh_hist_spacing", 0.1, wi);
2096 fep->separate_dhdl_file = get_eeenum(&inp, "separate-dhdl-file", separate_dhdl_file_names, wi);
2097 fep->dhdl_derivatives = get_eeenum(&inp, "dhdl-derivatives", dhdl_derivatives_names, wi);
2098 fep->dh_hist_size = get_eint(&inp, "dh_hist_size", 0, wi);
2099 fep->dh_hist_spacing = get_ereal(&inp, "dh_hist_spacing", 0.1, wi);
2101 /* Non-equilibrium MD stuff */
2102 printStringNewline(&inp, "Non-equilibrium MD stuff");
2103 setStringEntry(&inp, "acc-grps", is->accgrps, nullptr);
2104 setStringEntry(&inp, "accelerate", is->acc, nullptr);
2105 setStringEntry(&inp, "freezegrps", is->freeze, nullptr);
2106 setStringEntry(&inp, "freezedim", is->frdim, nullptr);
2107 ir->cos_accel = get_ereal(&inp, "cos-acceleration", 0, wi);
2108 setStringEntry(&inp, "deform", is->deform, nullptr);
2110 /* simulated tempering variables */
2111 printStringNewline(&inp, "simulated tempering variables");
2112 ir->bSimTemp = (get_eeenum(&inp, "simulated-tempering", yesno_names, wi) != 0);
2113 ir->simtempvals->eSimTempScale = get_eeenum(&inp, "simulated-tempering-scaling", esimtemp_names, wi);
2114 ir->simtempvals->simtemp_low = get_ereal(&inp, "sim-temp-low", 300.0, wi);
2115 ir->simtempvals->simtemp_high = get_ereal(&inp, "sim-temp-high", 300.0, wi);
2117 /* expanded ensemble variables */
2118 if (ir->efep == efepEXPANDED || ir->bSimTemp)
2120 read_expandedparams(&inp, expand, wi);
2123 /* Electric fields */
2125 gmx::KeyValueTreeObject convertedValues = flatKeyValueTreeFromInpFile(inp);
2126 gmx::KeyValueTreeTransformer transform;
2127 transform.rules()->addRule()
2128 .keyMatchType("/", gmx::StringCompareType::CaseAndDashInsensitive);
2129 mdModules->initMdpTransform(transform.rules());
2130 for (const auto &path : transform.mappedPaths())
2132 GMX_ASSERT(path.size() == 1, "Inconsistent mapping back to mdp options");
2133 mark_einp_set(inp, path[0].c_str());
2135 MdpErrorHandler errorHandler(wi);
2137 = transform.transform(convertedValues, &errorHandler);
2138 ir->params = new gmx::KeyValueTreeObject(result.object());
2139 mdModules->adjustInputrecBasedOnModules(ir);
2140 errorHandler.setBackMapping(result.backMapping());
2141 mdModules->assignOptionsToModules(*ir->params, &errorHandler);
2144 /* Ion/water position swapping ("computational electrophysiology") */
2145 printStringNewline(&inp, "Ion/water position swapping for computational electrophysiology setups");
2146 printStringNoNewline(&inp, "Swap positions along direction: no, X, Y, Z");
2147 ir->eSwapCoords = get_eeenum(&inp, "swapcoords", eSwapTypes_names, wi);
2148 if (ir->eSwapCoords != eswapNO)
2155 printStringNoNewline(&inp, "Swap attempt frequency");
2156 ir->swap->nstswap = get_eint(&inp, "swap-frequency", 1, wi);
2157 printStringNoNewline(&inp, "Number of ion types to be controlled");
2158 nIonTypes = get_eint(&inp, "iontypes", 1, wi);
2161 warning_error(wi, "You need to provide at least one ion type for position exchanges.");
2163 ir->swap->ngrp = nIonTypes + eSwapFixedGrpNR;
2164 snew(ir->swap->grp, ir->swap->ngrp);
2165 for (i = 0; i < ir->swap->ngrp; i++)
2167 snew(ir->swap->grp[i].molname, STRLEN);
2169 printStringNoNewline(&inp, "Two index groups that contain the compartment-partitioning atoms");
2170 setStringEntry(&inp, "split-group0", ir->swap->grp[eGrpSplit0].molname, nullptr);
2171 setStringEntry(&inp, "split-group1", ir->swap->grp[eGrpSplit1].molname, nullptr);
2172 printStringNoNewline(&inp, "Use center of mass of split groups (yes/no), otherwise center of geometry is used");
2173 ir->swap->massw_split[0] = (get_eeenum(&inp, "massw-split0", yesno_names, wi) != 0);
2174 ir->swap->massw_split[1] = (get_eeenum(&inp, "massw-split1", yesno_names, wi) != 0);
2176 printStringNoNewline(&inp, "Name of solvent molecules");
2177 setStringEntry(&inp, "solvent-group", ir->swap->grp[eGrpSolvent].molname, nullptr);
2179 printStringNoNewline(&inp, "Split cylinder: radius, upper and lower extension (nm) (this will define the channels)");
2180 printStringNoNewline(&inp, "Note that the split cylinder settings do not have an influence on the swapping protocol,");
2181 printStringNoNewline(&inp, "however, if correctly defined, the permeation events are recorded per channel");
2182 ir->swap->cyl0r = get_ereal(&inp, "cyl0-r", 2.0, wi);
2183 ir->swap->cyl0u = get_ereal(&inp, "cyl0-up", 1.0, wi);
2184 ir->swap->cyl0l = get_ereal(&inp, "cyl0-down", 1.0, wi);
2185 ir->swap->cyl1r = get_ereal(&inp, "cyl1-r", 2.0, wi);
2186 ir->swap->cyl1u = get_ereal(&inp, "cyl1-up", 1.0, wi);
2187 ir->swap->cyl1l = get_ereal(&inp, "cyl1-down", 1.0, wi);
2189 printStringNoNewline(&inp, "Average the number of ions per compartment over these many swap attempt steps");
2190 ir->swap->nAverage = get_eint(&inp, "coupl-steps", 10, wi);
2192 printStringNoNewline(&inp, "Names of the ion types that can be exchanged with solvent molecules,");
2193 printStringNoNewline(&inp, "and the requested number of ions of this type in compartments A and B");
2194 printStringNoNewline(&inp, "-1 means fix the numbers as found in step 0");
2195 for (i = 0; i < nIonTypes; i++)
2197 int ig = eSwapFixedGrpNR + i;
2199 sprintf(buf, "iontype%d-name", i);
2200 setStringEntry(&inp, buf, ir->swap->grp[ig].molname, nullptr);
2201 sprintf(buf, "iontype%d-in-A", i);
2202 ir->swap->grp[ig].nmolReq[0] = get_eint(&inp, buf, -1, wi);
2203 sprintf(buf, "iontype%d-in-B", i);
2204 ir->swap->grp[ig].nmolReq[1] = get_eint(&inp, buf, -1, wi);
2207 printStringNoNewline(&inp, "By default (i.e. bulk offset = 0.0), ion/water exchanges happen between layers");
2208 printStringNoNewline(&inp, "at maximum distance (= bulk concentration) to the split group layers. However,");
2209 printStringNoNewline(&inp, "an offset b (-1.0 < b < +1.0) can be specified to offset the bulk layer from the middle at 0.0");
2210 printStringNoNewline(&inp, "towards one of the compartment-partitioning layers (at +/- 1.0).");
2211 ir->swap->bulkOffset[0] = get_ereal(&inp, "bulk-offsetA", 0.0, wi);
2212 ir->swap->bulkOffset[1] = get_ereal(&inp, "bulk-offsetB", 0.0, wi);
2213 if (!(ir->swap->bulkOffset[0] > -1.0 && ir->swap->bulkOffset[0] < 1.0)
2214 || !(ir->swap->bulkOffset[1] > -1.0 && ir->swap->bulkOffset[1] < 1.0) )
2216 warning_error(wi, "Bulk layer offsets must be > -1.0 and < 1.0 !");
2219 printStringNoNewline(&inp, "Start to swap ions if threshold difference to requested count is reached");
2220 ir->swap->threshold = get_ereal(&inp, "threshold", 1.0, wi);
2223 /* AdResS is no longer supported, but we need grompp to be able to
2224 refuse to process old .mdp files that used it. */
2225 ir->bAdress = (get_eeenum(&inp, "adress", no_names, wi) != 0);
2227 /* User defined thingies */
2228 printStringNewline(&inp, "User defined thingies");
2229 setStringEntry(&inp, "user1-grps", is->user1, nullptr);
2230 setStringEntry(&inp, "user2-grps", is->user2, nullptr);
2231 ir->userint1 = get_eint(&inp, "userint1", 0, wi);
2232 ir->userint2 = get_eint(&inp, "userint2", 0, wi);
2233 ir->userint3 = get_eint(&inp, "userint3", 0, wi);
2234 ir->userint4 = get_eint(&inp, "userint4", 0, wi);
2235 ir->userreal1 = get_ereal(&inp, "userreal1", 0, wi);
2236 ir->userreal2 = get_ereal(&inp, "userreal2", 0, wi);
2237 ir->userreal3 = get_ereal(&inp, "userreal3", 0, wi);
2238 ir->userreal4 = get_ereal(&inp, "userreal4", 0, wi);
2242 gmx::TextOutputFile stream(mdparout);
2243 write_inpfile(&stream, mdparout, &inp, FALSE, writeMdpHeader, wi);
2245 // Transform module data into a flat key-value tree for output.
2246 gmx::KeyValueTreeBuilder builder;
2247 gmx::KeyValueTreeObjectBuilder builderObject = builder.rootObject();
2248 mdModules->buildMdpOutput(&builderObject);
2250 gmx::TextWriter writer(&stream);
2251 writeKeyValueTreeAsMdp(&writer, builder.build());
2256 /* Process options if necessary */
2257 for (m = 0; m < 2; m++)
2259 for (i = 0; i < 2*DIM; i++)
2268 if (sscanf(dumstr[m], "%lf", &(dumdub[m][XX])) != 1)
2270 warning_error(wi, "Pressure coupling incorrect number of values (I need exactly 1)");
2272 dumdub[m][YY] = dumdub[m][ZZ] = dumdub[m][XX];
2274 case epctSEMIISOTROPIC:
2275 case epctSURFACETENSION:
2276 if (sscanf(dumstr[m], "%lf%lf", &(dumdub[m][XX]), &(dumdub[m][ZZ])) != 2)
2278 warning_error(wi, "Pressure coupling incorrect number of values (I need exactly 2)");
2280 dumdub[m][YY] = dumdub[m][XX];
2282 case epctANISOTROPIC:
2283 if (sscanf(dumstr[m], "%lf%lf%lf%lf%lf%lf",
2284 &(dumdub[m][XX]), &(dumdub[m][YY]), &(dumdub[m][ZZ]),
2285 &(dumdub[m][3]), &(dumdub[m][4]), &(dumdub[m][5])) != 6)
2287 warning_error(wi, "Pressure coupling incorrect number of values (I need exactly 6)");
2291 gmx_fatal(FARGS, "Pressure coupling type %s not implemented yet",
2292 epcoupltype_names[ir->epct]);
2296 clear_mat(ir->ref_p);
2297 clear_mat(ir->compress);
2298 for (i = 0; i < DIM; i++)
2300 ir->ref_p[i][i] = dumdub[1][i];
2301 ir->compress[i][i] = dumdub[0][i];
2303 if (ir->epct == epctANISOTROPIC)
2305 ir->ref_p[XX][YY] = dumdub[1][3];
2306 ir->ref_p[XX][ZZ] = dumdub[1][4];
2307 ir->ref_p[YY][ZZ] = dumdub[1][5];
2308 if (ir->ref_p[XX][YY] != 0 && ir->ref_p[XX][ZZ] != 0 && ir->ref_p[YY][ZZ] != 0)
2310 warning(wi, "All off-diagonal reference pressures are non-zero. Are you sure you want to apply a threefold shear stress?\n");
2312 ir->compress[XX][YY] = dumdub[0][3];
2313 ir->compress[XX][ZZ] = dumdub[0][4];
2314 ir->compress[YY][ZZ] = dumdub[0][5];
2315 for (i = 0; i < DIM; i++)
2317 for (m = 0; m < i; m++)
2319 ir->ref_p[i][m] = ir->ref_p[m][i];
2320 ir->compress[i][m] = ir->compress[m][i];
2325 if (ir->comm_mode == ecmNO)
2330 opts->couple_moltype = nullptr;
2331 if (strlen(is->couple_moltype) > 0)
2333 if (ir->efep != efepNO)
2335 opts->couple_moltype = gmx_strdup(is->couple_moltype);
2336 if (opts->couple_lam0 == opts->couple_lam1)
2338 warning(wi, "The lambda=0 and lambda=1 states for coupling are identical");
2340 if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE ||
2341 opts->couple_lam1 == ecouplamNONE))
2343 warning(wi, "For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used");
2348 warning_note(wi, "Free energy is turned off, so we will not decouple the molecule listed in your input.");
2351 /* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
2352 if (ir->efep != efepNO)
2354 if (fep->delta_lambda > 0)
2356 ir->efep = efepSLOWGROWTH;
2360 if (fep->edHdLPrintEnergy == edHdLPrintEnergyYES)
2362 fep->edHdLPrintEnergy = edHdLPrintEnergyTOTAL;
2363 warning_note(wi, "Old option for dhdl-print-energy given: "
2364 "changing \"yes\" to \"total\"\n");
2367 if (ir->bSimTemp && (fep->edHdLPrintEnergy == edHdLPrintEnergyNO))
2369 /* always print out the energy to dhdl if we are doing
2370 expanded ensemble, since we need the total energy for
2371 analysis if the temperature is changing. In some
2372 conditions one may only want the potential energy, so
2373 we will allow that if the appropriate mdp setting has
2374 been enabled. Otherwise, total it is:
2376 fep->edHdLPrintEnergy = edHdLPrintEnergyTOTAL;
2379 if ((ir->efep != efepNO) || ir->bSimTemp)
2381 ir->bExpanded = FALSE;
2382 if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
2384 ir->bExpanded = TRUE;
2386 do_fep_params(ir, is->fep_lambda, is->lambda_weights, wi);
2387 if (ir->bSimTemp) /* done after fep params */
2389 do_simtemp_params(ir);
2392 /* Because sc-coul (=FALSE by default) only acts on the lambda state
2393 * setup and not on the old way of specifying the free-energy setup,
2394 * we should check for using soft-core when not needed, since that
2395 * can complicate the sampling significantly.
2396 * Note that we only check for the automated coupling setup.
2397 * If the (advanced) user does FEP through manual topology changes,
2398 * this check will not be triggered.
2400 if (ir->efep != efepNO && ir->fepvals->n_lambda == 0 &&
2401 ir->fepvals->sc_alpha != 0 &&
2402 (couple_lambda_has_vdw_on(opts->couple_lam0) &&
2403 couple_lambda_has_vdw_on(opts->couple_lam1)))
2405 warning(wi, "You are using soft-core interactions while the Van der Waals interactions are not decoupled (note that the sc-coul option is only active when using lambda states). Although this will not lead to errors, you will need much more sampling than without soft-core interactions. Consider using sc-alpha=0.");
2410 ir->fepvals->n_lambda = 0;
2413 /* WALL PARAMETERS */
2415 do_wall_params(ir, is->wall_atomtype, is->wall_density, opts, wi);
2417 /* ORIENTATION RESTRAINT PARAMETERS */
2419 if (opts->bOrire && gmx::splitString(is->orirefitgrp).size() != 1)
2421 warning_error(wi, "ERROR: Need one orientation restraint fit group\n");
2424 /* DEFORMATION PARAMETERS */
2426 clear_mat(ir->deform);
2427 for (i = 0; i < 6; i++)
2432 double gmx_unused canary;
2433 int ndeform = sscanf(is->deform, "%lf %lf %lf %lf %lf %lf %lf",
2434 &(dumdub[0][0]), &(dumdub[0][1]), &(dumdub[0][2]),
2435 &(dumdub[0][3]), &(dumdub[0][4]), &(dumdub[0][5]), &canary);
2437 if (strlen(is->deform) > 0 && ndeform != 6)
2439 warning_error(wi, gmx::formatString("Cannot parse exactly 6 box deformation velocities from string '%s'", is->deform).c_str());
2441 for (i = 0; i < 3; i++)
2443 ir->deform[i][i] = dumdub[0][i];
2445 ir->deform[YY][XX] = dumdub[0][3];
2446 ir->deform[ZZ][XX] = dumdub[0][4];
2447 ir->deform[ZZ][YY] = dumdub[0][5];
2448 if (ir->epc != epcNO)
2450 for (i = 0; i < 3; i++)
2452 for (j = 0; j <= i; j++)
2454 if (ir->deform[i][j] != 0 && ir->compress[i][j] != 0)
2456 warning_error(wi, "A box element has deform set and compressibility > 0");
2460 for (i = 0; i < 3; i++)
2462 for (j = 0; j < i; j++)
2464 if (ir->deform[i][j] != 0)
2466 for (m = j; m < DIM; m++)
2468 if (ir->compress[m][j] != 0)
2470 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.");
2471 warning(wi, warn_buf);
2479 /* Ion/water position swapping checks */
2480 if (ir->eSwapCoords != eswapNO)
2482 if (ir->swap->nstswap < 1)
2484 warning_error(wi, "swap_frequency must be 1 or larger when ion swapping is requested");
2486 if (ir->swap->nAverage < 1)
2488 warning_error(wi, "coupl_steps must be 1 or larger.\n");
2490 if (ir->swap->threshold < 1.0)
2492 warning_error(wi, "Ion count threshold must be at least 1.\n");
2500 static int search_QMstring(const char *s, int ng, const char *gn[])
2502 /* same as normal search_string, but this one searches QM strings */
2505 for (i = 0; (i < ng); i++)
2507 if (gmx_strcasecmp(s, gn[i]) == 0)
2513 gmx_fatal(FARGS, "this QM method or basisset (%s) is not implemented\n!", s);
2514 } /* search_QMstring */
2516 /* We would like gn to be const as well, but C doesn't allow this */
2517 /* TODO this is utility functionality (search for the index of a
2518 string in a collection), so should be refactored and located more
2520 int search_string(const char *s, int ng, char *gn[])
2524 for (i = 0; (i < ng); i++)
2526 if (gmx_strcasecmp(s, gn[i]) == 0)
2533 "Group %s referenced in the .mdp file was not found in the index file.\n"
2534 "Group names must match either [moleculetype] names or custom index group\n"
2535 "names, in which case you must supply an index file to the '-n' option\n"
2540 static bool do_numbering(int natoms, SimulationGroups *groups,
2541 gmx::ArrayRef<std::string> groupsFromMdpFile,
2542 t_blocka *block, char *gnames[],
2543 SimulationAtomGroupType gtype, int restnm,
2544 int grptp, bool bVerbose,
2547 unsigned short *cbuf;
2548 AtomGroupIndices *grps = &(groups->groups[gtype]);
2549 int j, gid, aj, ognr, ntot = 0;
2552 char warn_buf[STRLEN];
2554 title = shortName(gtype);
2557 /* Mark all id's as not set */
2558 for (int i = 0; (i < natoms); i++)
2563 for (int i = 0; i != groupsFromMdpFile.ssize(); ++i)
2565 /* Lookup the group name in the block structure */
2566 gid = search_string(groupsFromMdpFile[i].c_str(), block->nr, gnames);
2567 if ((grptp != egrptpONE) || (i == 0))
2569 grps->emplace_back(gid);
2572 /* Now go over the atoms in the group */
2573 for (j = block->index[gid]; (j < block->index[gid+1]); j++)
2578 /* Range checking */
2579 if ((aj < 0) || (aj >= natoms))
2581 gmx_fatal(FARGS, "Invalid atom number %d in indexfile", aj + 1);
2583 /* Lookup up the old group number */
2587 gmx_fatal(FARGS, "Atom %d in multiple %s groups (%d and %d)",
2588 aj+1, title, ognr+1, i+1);
2592 /* Store the group number in buffer */
2593 if (grptp == egrptpONE)
2606 /* Now check whether we have done all atoms */
2610 if (grptp == egrptpALL)
2612 gmx_fatal(FARGS, "%d atoms are not part of any of the %s groups",
2613 natoms-ntot, title);
2615 else if (grptp == egrptpPART)
2617 sprintf(warn_buf, "%d atoms are not part of any of the %s groups",
2618 natoms-ntot, title);
2619 warning_note(wi, warn_buf);
2621 /* Assign all atoms currently unassigned to a rest group */
2622 for (j = 0; (j < natoms); j++)
2624 if (cbuf[j] == NOGID)
2626 cbuf[j] = grps->size();
2630 if (grptp != egrptpPART)
2635 "Making dummy/rest group for %s containing %d elements\n",
2636 title, natoms-ntot);
2638 /* Add group name "rest" */
2639 grps->emplace_back(restnm);
2641 /* Assign the rest name to all atoms not currently assigned to a group */
2642 for (j = 0; (j < natoms); j++)
2644 if (cbuf[j] == NOGID)
2646 // group size was not updated before this here, so need to use -1.
2647 cbuf[j] = grps->size() - 1;
2653 if (grps->size() == 1 && (ntot == 0 || ntot == natoms))
2655 /* All atoms are part of one (or no) group, no index required */
2656 groups->groupNumbers[gtype].clear();
2660 for (int j = 0; (j < natoms); j++)
2662 groups->groupNumbers[gtype].emplace_back(cbuf[j]);
2668 return (bRest && grptp == egrptpPART);
2671 static void calc_nrdf(const gmx_mtop_t *mtop, t_inputrec *ir, char **gnames)
2674 pull_params_t *pull;
2675 int natoms, imin, jmin;
2676 int *nrdf2, *na_vcm, na_tot;
2677 double *nrdf_tc, *nrdf_vcm, nrdf_uc, *nrdf_vcm_sub;
2682 * First calc 3xnr-atoms for each group
2683 * then subtract half a degree of freedom for each constraint
2685 * Only atoms and nuclei contribute to the degrees of freedom...
2690 const SimulationGroups &groups = mtop->groups;
2691 natoms = mtop->natoms;
2693 /* Allocate one more for a possible rest group */
2694 /* We need to sum degrees of freedom into doubles,
2695 * since floats give too low nrdf's above 3 million atoms.
2697 snew(nrdf_tc, groups.groups[SimulationAtomGroupType::TemperatureCoupling].size()+1);
2698 snew(nrdf_vcm, groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval].size()+1);
2699 snew(dof_vcm, groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval].size()+1);
2700 snew(na_vcm, groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval].size()+1);
2701 snew(nrdf_vcm_sub, groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval].size()+1);
2703 for (int i = 0; i < gmx::ssize(groups.groups[SimulationAtomGroupType::TemperatureCoupling]); i++)
2707 for (int i = 0; i < gmx::ssize(groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval])+1; i++)
2710 clear_ivec(dof_vcm[i]);
2712 nrdf_vcm_sub[i] = 0;
2714 snew(nrdf2, natoms);
2715 for (const AtomProxy atomP : AtomRange(*mtop))
2717 const t_atom &local = atomP.atom();
2718 int i = atomP.globalAtomNumber();
2720 if (local.ptype == eptAtom || local.ptype == eptNucleus)
2722 int g = getGroupType(groups, SimulationAtomGroupType::Freeze, i);
2723 for (int d = 0; d < DIM; d++)
2725 if (opts->nFreeze[g][d] == 0)
2727 /* Add one DOF for particle i (counted as 2*1) */
2729 /* VCM group i has dim d as a DOF */
2730 dof_vcm[getGroupType(groups, SimulationAtomGroupType::MassCenterVelocityRemoval, i)][d] = 1;
2733 nrdf_tc [getGroupType(groups, SimulationAtomGroupType::TemperatureCoupling, i)] += 0.5*nrdf2[i];
2734 nrdf_vcm[getGroupType(groups, SimulationAtomGroupType::MassCenterVelocityRemoval, i)] += 0.5*nrdf2[i];
2739 for (const gmx_molblock_t &molb : mtop->molblock)
2741 const gmx_moltype_t &molt = mtop->moltype[molb.type];
2742 const t_atom *atom = molt.atoms.atom;
2743 for (int mol = 0; mol < molb.nmol; mol++)
2745 for (int ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
2747 gmx::ArrayRef<const int> ia = molt.ilist[ftype].iatoms;
2748 for (int i = 0; i < molt.ilist[ftype].size(); )
2750 /* Subtract degrees of freedom for the constraints,
2751 * if the particles still have degrees of freedom left.
2752 * If one of the particles is a vsite or a shell, then all
2753 * constraint motion will go there, but since they do not
2754 * contribute to the constraints the degrees of freedom do not
2757 int ai = as + ia[i + 1];
2758 int aj = as + ia[i + 2];
2759 if (((atom[ia[i + 1]].ptype == eptNucleus) ||
2760 (atom[ia[i + 1]].ptype == eptAtom)) &&
2761 ((atom[ia[i + 2]].ptype == eptNucleus) ||
2762 (atom[ia[i + 2]].ptype == eptAtom)))
2780 imin = std::min(imin, nrdf2[ai]);
2781 jmin = std::min(jmin, nrdf2[aj]);
2784 nrdf_tc [getGroupType(groups, SimulationAtomGroupType::TemperatureCoupling, ai)] -= 0.5*imin;
2785 nrdf_tc [getGroupType(groups, SimulationAtomGroupType::TemperatureCoupling, aj)] -= 0.5*jmin;
2786 nrdf_vcm[getGroupType(groups, SimulationAtomGroupType::MassCenterVelocityRemoval, ai)] -= 0.5*imin;
2787 nrdf_vcm[getGroupType(groups, SimulationAtomGroupType::MassCenterVelocityRemoval, aj)] -= 0.5*jmin;
2789 i += interaction_function[ftype].nratoms+1;
2792 gmx::ArrayRef<const int> ia = molt.ilist[F_SETTLE].iatoms;
2793 for (int i = 0; i < molt.ilist[F_SETTLE].size(); )
2795 /* Subtract 1 dof from every atom in the SETTLE */
2796 for (int j = 0; j < 3; j++)
2798 int ai = as + ia[i + 1 + j];
2799 imin = std::min(2, nrdf2[ai]);
2801 nrdf_tc [getGroupType(groups, SimulationAtomGroupType::TemperatureCoupling, ai)] -= 0.5*imin;
2802 nrdf_vcm[getGroupType(groups, SimulationAtomGroupType::MassCenterVelocityRemoval, ai)] -= 0.5*imin;
2806 as += molt.atoms.nr;
2812 /* Correct nrdf for the COM constraints.
2813 * We correct using the TC and VCM group of the first atom
2814 * in the reference and pull group. If atoms in one pull group
2815 * belong to different TC or VCM groups it is anyhow difficult
2816 * to determine the optimal nrdf assignment.
2820 for (int i = 0; i < pull->ncoord; i++)
2822 if (pull->coord[i].eType != epullCONSTRAINT)
2829 for (int j = 0; j < 2; j++)
2831 const t_pull_group *pgrp;
2833 pgrp = &pull->group[pull->coord[i].group[j]];
2837 /* Subtract 1/2 dof from each group */
2838 int ai = pgrp->ind[0];
2839 nrdf_tc [getGroupType(groups, SimulationAtomGroupType::TemperatureCoupling, ai)] -= 0.5*imin;
2840 nrdf_vcm[getGroupType(groups, SimulationAtomGroupType::MassCenterVelocityRemoval, ai)] -= 0.5*imin;
2841 if (nrdf_tc[getGroupType(groups, SimulationAtomGroupType::TemperatureCoupling, ai)] < 0)
2843 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.groups[SimulationAtomGroupType::TemperatureCoupling][getGroupType(groups, SimulationAtomGroupType::TemperatureCoupling, ai)]]);
2848 /* We need to subtract the whole DOF from group j=1 */
2855 if (ir->nstcomm != 0)
2859 /* We remove COM motion up to dim ndof_com() */
2860 ndim_rm_vcm = ndof_com(ir);
2862 /* Subtract ndim_rm_vcm (or less with frozen dimensions) from
2863 * the number of degrees of freedom in each vcm group when COM
2864 * translation is removed and 6 when rotation is removed as well.
2866 for (int j = 0; j < gmx::ssize(groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval])+1; j++)
2868 switch (ir->comm_mode)
2871 case ecmLINEAR_ACCELERATION_CORRECTION:
2872 nrdf_vcm_sub[j] = 0;
2873 for (int d = 0; d < ndim_rm_vcm; d++)
2882 nrdf_vcm_sub[j] = 6;
2885 gmx_incons("Checking comm_mode");
2889 for (int i = 0; i < gmx::ssize(groups.groups[SimulationAtomGroupType::TemperatureCoupling]); i++)
2891 /* Count the number of atoms of TC group i for every VCM group */
2892 for (int j = 0; j < gmx::ssize(groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval])+1; j++)
2897 for (int ai = 0; ai < natoms; ai++)
2899 if (getGroupType(groups, SimulationAtomGroupType::TemperatureCoupling, ai) == i)
2901 na_vcm[getGroupType(groups, SimulationAtomGroupType::MassCenterVelocityRemoval, ai)]++;
2905 /* Correct for VCM removal according to the fraction of each VCM
2906 * group present in this TC group.
2908 nrdf_uc = nrdf_tc[i];
2910 for (int j = 0; j < gmx::ssize(groups.groups[SimulationAtomGroupType::MassCenterVelocityRemoval])+1; j++)
2912 if (nrdf_vcm[j] > nrdf_vcm_sub[j])
2914 nrdf_tc[i] += nrdf_uc*(static_cast<double>(na_vcm[j])/static_cast<double>(na_tot))*
2915 (nrdf_vcm[j] - nrdf_vcm_sub[j])/nrdf_vcm[j];
2920 for (int i = 0; (i < gmx::ssize(groups.groups[SimulationAtomGroupType::TemperatureCoupling])); i++)
2922 opts->nrdf[i] = nrdf_tc[i];
2923 if (opts->nrdf[i] < 0)
2928 "Number of degrees of freedom in T-Coupling group %s is %.2f\n",
2929 gnames[groups.groups[SimulationAtomGroupType::TemperatureCoupling][i]], opts->nrdf[i]);
2937 sfree(nrdf_vcm_sub);
2940 static bool do_egp_flag(t_inputrec *ir, SimulationGroups *groups,
2941 const char *option, const char *val, int flag)
2943 /* The maximum number of energy group pairs would be MAXPTR*(MAXPTR+1)/2.
2944 * But since this is much larger than STRLEN, such a line can not be parsed.
2945 * The real maximum is the number of names that fit in a string: STRLEN/2.
2947 #define EGP_MAX (STRLEN/2)
2951 auto names = gmx::splitString(val);
2952 if (names.size() % 2 != 0)
2954 gmx_fatal(FARGS, "The number of groups for %s is odd", option);
2956 nr = groups->groups[SimulationAtomGroupType::EnergyOutput].size();
2958 for (size_t i = 0; i < names.size() / 2; i++)
2960 // TODO this needs to be replaced by a solution using std::find_if
2963 gmx_strcasecmp(names[2*i].c_str(), *(groups->groupNames[groups->groups[SimulationAtomGroupType::EnergyOutput][j]])))
2969 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
2970 names[2*i].c_str(), option);
2974 gmx_strcasecmp(names[2*i+1].c_str(), *(groups->groupNames[groups->groups[SimulationAtomGroupType::EnergyOutput][k]])))
2980 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
2981 names[2*i+1].c_str(), option);
2983 if ((j < nr) && (k < nr))
2985 ir->opts.egp_flags[nr*j+k] |= flag;
2986 ir->opts.egp_flags[nr*k+j] |= flag;
2995 static void make_swap_groups(
3000 int ig = -1, i = 0, gind;
3004 /* Just a quick check here, more thorough checks are in mdrun */
3005 if (strcmp(swap->grp[eGrpSplit0].molname, swap->grp[eGrpSplit1].molname) == 0)
3007 gmx_fatal(FARGS, "The split groups can not both be '%s'.", swap->grp[eGrpSplit0].molname);
3010 /* Get the index atoms of the split0, split1, solvent, and swap groups */
3011 for (ig = 0; ig < swap->ngrp; ig++)
3013 swapg = &swap->grp[ig];
3014 gind = search_string(swap->grp[ig].molname, grps->nr, gnames);
3015 swapg->nat = grps->index[gind+1] - grps->index[gind];
3019 fprintf(stderr, "%s group '%s' contains %d atoms.\n",
3020 ig < 3 ? eSwapFixedGrp_names[ig] : "Swap",
3021 swap->grp[ig].molname, swapg->nat);
3022 snew(swapg->ind, swapg->nat);
3023 for (i = 0; i < swapg->nat; i++)
3025 swapg->ind[i] = grps->a[grps->index[gind]+i];
3030 gmx_fatal(FARGS, "Swap group %s does not contain any atoms.", swap->grp[ig].molname);
3036 static void make_IMD_group(t_IMD *IMDgroup, char *IMDgname, t_blocka *grps, char **gnames)
3041 ig = search_string(IMDgname, grps->nr, gnames);
3042 IMDgroup->nat = grps->index[ig+1] - grps->index[ig];
3044 if (IMDgroup->nat > 0)
3046 fprintf(stderr, "Group '%s' with %d atoms can be activated for interactive molecular dynamics (IMD).\n",
3047 IMDgname, IMDgroup->nat);
3048 snew(IMDgroup->ind, IMDgroup->nat);
3049 for (i = 0; i < IMDgroup->nat; i++)
3051 IMDgroup->ind[i] = grps->a[grps->index[ig]+i];
3056 void do_index(const char* mdparin, const char *ndx,
3062 t_blocka *defaultIndexGroups;
3066 char warnbuf[STRLEN], **gnames;
3070 int i, j, k, restnm;
3071 bool bExcl, bTable, bAnneal, bRest;
3072 char warn_buf[STRLEN];
3076 fprintf(stderr, "processing index file...\n");
3080 snew(defaultIndexGroups, 1);
3081 snew(defaultIndexGroups->index, 1);
3083 atoms_all = gmx_mtop_global_atoms(mtop);
3084 analyse(&atoms_all, defaultIndexGroups, &gnames, FALSE, TRUE);
3085 done_atom(&atoms_all);
3089 defaultIndexGroups = init_index(ndx, &gnames);
3092 SimulationGroups *groups = &mtop->groups;
3093 natoms = mtop->natoms;
3094 symtab = &mtop->symtab;
3096 for (int i = 0; (i < defaultIndexGroups->nr); i++)
3098 groups->groupNames.emplace_back(put_symtab(symtab, gnames[i]));
3100 groups->groupNames.emplace_back(put_symtab(symtab, "rest"));
3101 restnm = groups->groupNames.size() - 1;
3102 GMX_RELEASE_ASSERT(restnm == defaultIndexGroups->nr, "Size of allocations must match");
3103 srenew(gnames, defaultIndexGroups->nr+1);
3104 gnames[restnm] = *(groups->groupNames.back());
3106 set_warning_line(wi, mdparin, -1);
3108 auto temperatureCouplingTauValues = gmx::splitString(is->tau_t);
3109 auto temperatureCouplingReferenceValues = gmx::splitString(is->ref_t);
3110 auto temperatureCouplingGroupNames = gmx::splitString(is->tcgrps);
3111 if (temperatureCouplingTauValues.size() != temperatureCouplingGroupNames.size() ||
3112 temperatureCouplingReferenceValues.size() != temperatureCouplingGroupNames.size())
3114 gmx_fatal(FARGS, "Invalid T coupling input: %zu groups, %zu ref-t values and "
3116 temperatureCouplingGroupNames.size(),
3117 temperatureCouplingReferenceValues.size(),
3118 temperatureCouplingTauValues.size());
3121 const bool useReferenceTemperature = integratorHasReferenceTemperature(ir);
3122 do_numbering(natoms, groups, temperatureCouplingGroupNames, defaultIndexGroups, gnames,
3123 SimulationAtomGroupType::TemperatureCoupling,
3124 restnm, useReferenceTemperature ? egrptpALL : egrptpALL_GENREST, bVerbose, wi);
3125 nr = groups->groups[SimulationAtomGroupType::TemperatureCoupling].size();
3127 snew(ir->opts.nrdf, nr);
3128 snew(ir->opts.tau_t, nr);
3129 snew(ir->opts.ref_t, nr);
3130 if (ir->eI == eiBD && ir->bd_fric == 0)
3132 fprintf(stderr, "bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
3135 if (useReferenceTemperature)
3137 if (size_t(nr) != temperatureCouplingReferenceValues.size())
3139 gmx_fatal(FARGS, "Not enough ref-t and tau-t values!");
3143 convertReals(wi, temperatureCouplingTauValues, "tau-t", ir->opts.tau_t);
3144 for (i = 0; (i < nr); i++)
3146 if ((ir->eI == eiBD) && ir->opts.tau_t[i] <= 0)
3148 sprintf(warn_buf, "With integrator %s tau-t should be larger than 0", ei_names[ir->eI]);
3149 warning_error(wi, warn_buf);
3152 if (ir->etc != etcVRESCALE && ir->opts.tau_t[i] == 0)
3154 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.");
3157 if (ir->opts.tau_t[i] >= 0)
3159 tau_min = std::min(tau_min, ir->opts.tau_t[i]);
3162 if (ir->etc != etcNO && ir->nsttcouple == -1)
3164 ir->nsttcouple = ir_optimal_nsttcouple(ir);
3169 if ((ir->etc == etcNOSEHOOVER) && (ir->epc == epcBERENDSEN))
3171 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");
3173 if (ir->epc == epcMTTK)
3175 if (ir->etc != etcNOSEHOOVER)
3177 gmx_fatal(FARGS, "Cannot do MTTK pressure coupling without Nose-Hoover temperature control");
3181 if (ir->nstpcouple != ir->nsttcouple)
3183 int mincouple = std::min(ir->nstpcouple, ir->nsttcouple);
3184 ir->nstpcouple = ir->nsttcouple = mincouple;
3185 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);
3186 warning_note(wi, warn_buf);
3191 /* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
3192 primarily for testing purposes, and does not work with temperature coupling other than 1 */
3194 if (ETC_ANDERSEN(ir->etc))
3196 if (ir->nsttcouple != 1)
3199 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");
3200 warning_note(wi, warn_buf);
3203 nstcmin = tcouple_min_integration_steps(ir->etc);
3206 if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin - 10*GMX_REAL_EPS)
3208 sprintf(warn_buf, "For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
3209 ETCOUPLTYPE(ir->etc),
3211 ir->nsttcouple*ir->delta_t);
3212 warning(wi, warn_buf);
3215 convertReals(wi, temperatureCouplingReferenceValues, "ref-t", ir->opts.ref_t);
3216 for (i = 0; (i < nr); i++)
3218 if (ir->opts.ref_t[i] < 0)
3220 gmx_fatal(FARGS, "ref-t for group %d negative", i);
3223 /* set the lambda mc temperature to the md integrator temperature (which should be defined
3224 if we are in this conditional) if mc_temp is negative */
3225 if (ir->expandedvals->mc_temp < 0)
3227 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */
3231 /* Simulated annealing for each group. There are nr groups */
3232 auto simulatedAnnealingGroupNames = gmx::splitString(is->anneal);
3233 if (simulatedAnnealingGroupNames.size() == 1 &&
3234 gmx::equalCaseInsensitive(simulatedAnnealingGroupNames[0], "N", 1))
3236 simulatedAnnealingGroupNames.resize(0);
3238 if (!simulatedAnnealingGroupNames.empty() &&
3239 gmx::ssize(simulatedAnnealingGroupNames) != nr)
3241 gmx_fatal(FARGS, "Wrong number of annealing values: %zu (for %d groups)\n",
3242 simulatedAnnealingGroupNames.size(), nr);
3246 snew(ir->opts.annealing, nr);
3247 snew(ir->opts.anneal_npoints, nr);
3248 snew(ir->opts.anneal_time, nr);
3249 snew(ir->opts.anneal_temp, nr);
3250 for (i = 0; i < nr; i++)
3252 ir->opts.annealing[i] = eannNO;
3253 ir->opts.anneal_npoints[i] = 0;
3254 ir->opts.anneal_time[i] = nullptr;
3255 ir->opts.anneal_temp[i] = nullptr;
3257 if (!simulatedAnnealingGroupNames.empty())
3260 for (i = 0; i < nr; i++)
3262 if (gmx::equalCaseInsensitive(simulatedAnnealingGroupNames[i], "N", 1))
3264 ir->opts.annealing[i] = eannNO;
3266 else if (gmx::equalCaseInsensitive(simulatedAnnealingGroupNames[i], "S", 1))
3268 ir->opts.annealing[i] = eannSINGLE;
3271 else if (gmx::equalCaseInsensitive(simulatedAnnealingGroupNames[i], "P", 1))
3273 ir->opts.annealing[i] = eannPERIODIC;
3279 /* Read the other fields too */
3280 auto simulatedAnnealingPoints = gmx::splitString(is->anneal_npoints);
3281 if (simulatedAnnealingPoints.size() != simulatedAnnealingGroupNames.size())
3283 gmx_fatal(FARGS, "Found %zu annealing-npoints values for %zu groups\n",
3284 simulatedAnnealingPoints.size(), simulatedAnnealingGroupNames.size());
3286 convertInts(wi, simulatedAnnealingPoints, "annealing points", ir->opts.anneal_npoints);
3287 size_t numSimulatedAnnealingFields = 0;
3288 for (i = 0; i < nr; i++)
3290 if (ir->opts.anneal_npoints[i] == 1)
3292 gmx_fatal(FARGS, "Please specify at least a start and an end point for annealing\n");
3294 snew(ir->opts.anneal_time[i], ir->opts.anneal_npoints[i]);
3295 snew(ir->opts.anneal_temp[i], ir->opts.anneal_npoints[i]);
3296 numSimulatedAnnealingFields += ir->opts.anneal_npoints[i];
3299 auto simulatedAnnealingTimes = gmx::splitString(is->anneal_time);
3301 if (simulatedAnnealingTimes.size() != numSimulatedAnnealingFields)
3303 gmx_fatal(FARGS, "Found %zu annealing-time values, wanted %zu\n",
3304 simulatedAnnealingTimes.size(), numSimulatedAnnealingFields);
3306 auto simulatedAnnealingTemperatures = gmx::splitString(is->anneal_temp);
3307 if (simulatedAnnealingTemperatures.size() != numSimulatedAnnealingFields)
3309 gmx_fatal(FARGS, "Found %zu annealing-temp values, wanted %zu\n",
3310 simulatedAnnealingTemperatures.size(), numSimulatedAnnealingFields);
3313 std::vector<real> allSimulatedAnnealingTimes(numSimulatedAnnealingFields);
3314 std::vector<real> allSimulatedAnnealingTemperatures(numSimulatedAnnealingFields);
3315 convertReals(wi, simulatedAnnealingTimes, "anneal-time", allSimulatedAnnealingTimes.data());
3316 convertReals(wi, simulatedAnnealingTemperatures, "anneal-temp", allSimulatedAnnealingTemperatures.data());
3317 for (i = 0, k = 0; i < nr; i++)
3319 for (j = 0; j < ir->opts.anneal_npoints[i]; j++)
3321 ir->opts.anneal_time[i][j] = allSimulatedAnnealingTimes[k];
3322 ir->opts.anneal_temp[i][j] = allSimulatedAnnealingTemperatures[k];
3325 if (ir->opts.anneal_time[i][0] > (ir->init_t+GMX_REAL_EPS))
3327 gmx_fatal(FARGS, "First time point for annealing > init_t.\n");
3333 if (ir->opts.anneal_time[i][j] < ir->opts.anneal_time[i][j-1])
3335 gmx_fatal(FARGS, "Annealing timepoints out of order: t=%f comes after t=%f\n",
3336 ir->opts.anneal_time[i][j], ir->opts.anneal_time[i][j-1]);
3339 if (ir->opts.anneal_temp[i][j] < 0)
3341 gmx_fatal(FARGS, "Found negative temperature in annealing: %f\n", ir->opts.anneal_temp[i][j]);
3346 /* Print out some summary information, to make sure we got it right */
3347 for (i = 0; i < nr; i++)
3349 if (ir->opts.annealing[i] != eannNO)
3351 j = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
3352 fprintf(stderr, "Simulated annealing for group %s: %s, %d timepoints\n",
3353 *(groups->groupNames[j]), eann_names[ir->opts.annealing[i]],
3354 ir->opts.anneal_npoints[i]);
3355 fprintf(stderr, "Time (ps) Temperature (K)\n");
3356 /* All terms except the last one */
3357 for (j = 0; j < (ir->opts.anneal_npoints[i]-1); j++)
3359 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3362 /* Finally the last one */
3363 j = ir->opts.anneal_npoints[i]-1;
3364 if (ir->opts.annealing[i] == eannSINGLE)
3366 fprintf(stderr, "%9.1f- %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3370 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3371 if (std::fabs(ir->opts.anneal_temp[i][j]-ir->opts.anneal_temp[i][0]) > GMX_REAL_EPS)
3373 warning_note(wi, "There is a temperature jump when your annealing loops back.\n");
3384 make_pull_groups(ir->pull, is->pull_grp, defaultIndexGroups, gnames);
3386 make_pull_coords(ir->pull);
3391 make_rotation_groups(ir->rot, is->rot_grp, defaultIndexGroups, gnames);
3394 if (ir->eSwapCoords != eswapNO)
3396 make_swap_groups(ir->swap, defaultIndexGroups, gnames);
3399 /* Make indices for IMD session */
3402 make_IMD_group(ir->imd, is->imd_grp, defaultIndexGroups, gnames);
3405 auto accelerations = gmx::splitString(is->acc);
3406 auto accelerationGroupNames = gmx::splitString(is->accgrps);
3407 if (accelerationGroupNames.size() * DIM != accelerations.size())
3409 gmx_fatal(FARGS, "Invalid Acceleration input: %zu groups and %zu acc. values",
3410 accelerationGroupNames.size(), accelerations.size());
3412 do_numbering(natoms, groups, accelerationGroupNames, defaultIndexGroups, gnames,
3413 SimulationAtomGroupType::Acceleration,
3414 restnm, egrptpALL_GENREST, bVerbose, wi);
3415 nr = groups->groups[SimulationAtomGroupType::Acceleration].size();
3416 snew(ir->opts.acc, nr);
3417 ir->opts.ngacc = nr;
3419 convertRvecs(wi, accelerations, "anneal-time", ir->opts.acc);
3421 auto freezeDims = gmx::splitString(is->frdim);
3422 auto freezeGroupNames = gmx::splitString(is->freeze);
3423 if (freezeDims.size() != DIM * freezeGroupNames.size())
3425 gmx_fatal(FARGS, "Invalid Freezing input: %zu groups and %zu freeze values",
3426 freezeGroupNames.size(), freezeDims.size());
3428 do_numbering(natoms, groups, freezeGroupNames, defaultIndexGroups, gnames,
3429 SimulationAtomGroupType::Freeze,
3430 restnm, egrptpALL_GENREST, bVerbose, wi);
3431 nr = groups->groups[SimulationAtomGroupType::Freeze].size();
3432 ir->opts.ngfrz = nr;
3433 snew(ir->opts.nFreeze, nr);
3434 for (i = k = 0; (size_t(i) < freezeGroupNames.size()); i++)
3436 for (j = 0; (j < DIM); j++, k++)
3438 ir->opts.nFreeze[i][j] = static_cast<int>(gmx::equalCaseInsensitive(freezeDims[k], "Y", 1));
3439 if (!ir->opts.nFreeze[i][j])
3441 if (!gmx::equalCaseInsensitive(freezeDims[k], "N", 1))
3443 sprintf(warnbuf, "Please use Y(ES) or N(O) for freezedim only "
3444 "(not %s)", freezeDims[k].c_str());
3445 warning(wi, warn_buf);
3450 for (; (i < nr); i++)
3452 for (j = 0; (j < DIM); j++)
3454 ir->opts.nFreeze[i][j] = 0;
3458 auto energyGroupNames = gmx::splitString(is->energy);
3459 do_numbering(natoms, groups, energyGroupNames, defaultIndexGroups, gnames,
3460 SimulationAtomGroupType::EnergyOutput,
3461 restnm, egrptpALL_GENREST, bVerbose, wi);
3462 add_wall_energrps(groups, ir->nwall, symtab);
3463 ir->opts.ngener = groups->groups[SimulationAtomGroupType::EnergyOutput].size();
3464 auto vcmGroupNames = gmx::splitString(is->vcm);
3466 do_numbering(natoms, groups, vcmGroupNames, defaultIndexGroups, gnames,
3467 SimulationAtomGroupType::MassCenterVelocityRemoval,
3468 restnm, vcmGroupNames.empty() ? egrptpALL_GENREST : egrptpPART, bVerbose, wi);
3471 warning(wi, "Some atoms are not part of any center of mass motion removal group.\n"
3472 "This may lead to artifacts.\n"
3473 "In most cases one should use one group for the whole system.");
3476 /* Now we have filled the freeze struct, so we can calculate NRDF */
3477 calc_nrdf(mtop, ir, gnames);
3479 auto user1GroupNames = gmx::splitString(is->user1);
3480 do_numbering(natoms, groups, user1GroupNames, defaultIndexGroups, gnames,
3481 SimulationAtomGroupType::User1,
3482 restnm, egrptpALL_GENREST, bVerbose, wi);
3483 auto user2GroupNames = gmx::splitString(is->user2);
3484 do_numbering(natoms, groups, user2GroupNames, defaultIndexGroups, gnames,
3485 SimulationAtomGroupType::User2,
3486 restnm, egrptpALL_GENREST, bVerbose, wi);
3487 auto compressedXGroupNames = gmx::splitString(is->x_compressed_groups);
3488 do_numbering(natoms, groups, compressedXGroupNames, defaultIndexGroups, gnames,
3489 SimulationAtomGroupType::CompressedPositionOutput,
3490 restnm, egrptpONE, bVerbose, wi);
3491 auto orirefFitGroupNames = gmx::splitString(is->orirefitgrp);
3492 do_numbering(natoms, groups, orirefFitGroupNames, defaultIndexGroups, gnames,
3493 SimulationAtomGroupType::OrientationRestraintsFit,
3494 restnm, egrptpALL_GENREST, bVerbose, wi);
3496 /* QMMM input processing */
3497 auto qmGroupNames = gmx::splitString(is->QMMM);
3498 auto qmMethods = gmx::splitString(is->QMmethod);
3499 auto qmBasisSets = gmx::splitString(is->QMbasis);
3500 if (ir->eI != eiMimic)
3502 if (qmMethods.size() != qmGroupNames.size() ||
3503 qmBasisSets.size() != qmGroupNames.size())
3505 gmx_fatal(FARGS, "Invalid QMMM input: %zu groups %zu basissets"
3506 " and %zu methods\n", qmGroupNames.size(),
3507 qmBasisSets.size(), qmMethods.size());
3509 /* group rest, if any, is always MM! */
3510 do_numbering(natoms, groups, qmGroupNames, defaultIndexGroups, gnames,
3511 SimulationAtomGroupType::QuantumMechanics,
3512 restnm, egrptpALL_GENREST, bVerbose, wi);
3513 nr = qmGroupNames.size(); /*atoms->grps[egcQMMM].nr;*/
3514 ir->opts.ngQM = qmGroupNames.size();
3515 snew(ir->opts.QMmethod, nr);
3516 snew(ir->opts.QMbasis, nr);
3517 for (i = 0; i < nr; i++)
3519 /* input consists of strings: RHF CASSCF PM3 .. These need to be
3520 * converted to the corresponding enum in names.c
3522 ir->opts.QMmethod[i] = search_QMstring(qmMethods[i].c_str(),
3525 ir->opts.QMbasis[i] = search_QMstring(qmBasisSets[i].c_str(),
3530 auto qmMultiplicities = gmx::splitString(is->QMmult);
3531 auto qmCharges = gmx::splitString(is->QMcharge);
3532 auto qmbSH = gmx::splitString(is->bSH);
3533 snew(ir->opts.QMmult, nr);
3534 snew(ir->opts.QMcharge, nr);
3535 snew(ir->opts.bSH, nr);
3536 convertInts(wi, qmMultiplicities, "QMmult", ir->opts.QMmult);
3537 convertInts(wi, qmCharges, "QMcharge", ir->opts.QMcharge);
3538 convertYesNos(wi, qmbSH, "bSH", ir->opts.bSH);
3540 auto CASelectrons = gmx::splitString(is->CASelectrons);
3541 auto CASorbitals = gmx::splitString(is->CASorbitals);
3542 snew(ir->opts.CASelectrons, nr);
3543 snew(ir->opts.CASorbitals, nr);
3544 convertInts(wi, CASelectrons, "CASelectrons", ir->opts.CASelectrons);
3545 convertInts(wi, CASorbitals, "CASOrbitals", ir->opts.CASorbitals);
3547 auto SAon = gmx::splitString(is->SAon);
3548 auto SAoff = gmx::splitString(is->SAoff);
3549 auto SAsteps = gmx::splitString(is->SAsteps);
3550 snew(ir->opts.SAon, nr);
3551 snew(ir->opts.SAoff, nr);
3552 snew(ir->opts.SAsteps, nr);
3553 convertInts(wi, SAon, "SAon", ir->opts.SAon);
3554 convertInts(wi, SAoff, "SAoff", ir->opts.SAoff);
3555 convertInts(wi, SAsteps, "SAsteps", ir->opts.SAsteps);
3560 if (qmGroupNames.size() > 1)
3562 gmx_fatal(FARGS, "Currently, having more than one QM group in MiMiC is not supported");
3564 /* group rest, if any, is always MM! */
3565 do_numbering(natoms, groups, qmGroupNames, defaultIndexGroups, gnames,
3566 SimulationAtomGroupType::QuantumMechanics,
3567 restnm, egrptpALL_GENREST, bVerbose, wi);
3569 ir->opts.ngQM = qmGroupNames.size();
3572 /* end of QMMM input */
3576 for (auto group : gmx::keysOf(groups->groups))
3578 fprintf(stderr, "%-16s has %zu element(s):", shortName(group), groups->groups[group].size());
3579 for (const auto &entry : groups->groups[group])
3581 fprintf(stderr, " %s", *(groups->groupNames[entry]));
3583 fprintf(stderr, "\n");
3587 nr = groups->groups[SimulationAtomGroupType::EnergyOutput].size();
3588 snew(ir->opts.egp_flags, nr*nr);
3590 bExcl = do_egp_flag(ir, groups, "energygrp-excl", is->egpexcl, EGP_EXCL);
3591 if (bExcl && ir->cutoff_scheme == ecutsVERLET)
3593 warning_error(wi, "Energy group exclusions are not (yet) implemented for the Verlet scheme");
3595 if (bExcl && EEL_FULL(ir->coulombtype))
3597 warning(wi, "Can not exclude the lattice Coulomb energy between energy groups");
3600 bTable = do_egp_flag(ir, groups, "energygrp-table", is->egptable, EGP_TABLE);
3601 if (bTable && !(ir->vdwtype == evdwUSER) &&
3602 !(ir->coulombtype == eelUSER) && !(ir->coulombtype == eelPMEUSER) &&
3603 !(ir->coulombtype == eelPMEUSERSWITCH))
3605 gmx_fatal(FARGS, "Can only have energy group pair tables in combination with user tables for VdW and/or Coulomb");
3608 /* final check before going out of scope if simulated tempering variables
3609 * need to be set to default values.
3611 if ((ir->expandedvals->nstexpanded < 0) && ir->bSimTemp)
3613 ir->expandedvals->nstexpanded = 2*static_cast<int>(ir->opts.tau_t[0]/ir->delta_t);
3614 warning(wi, gmx::formatString("the value for nstexpanded was not specified for "
3615 " expanded ensemble simulated tempering. It is set to 2*tau_t (%d) "
3616 "by default, but it is recommended to set it to an explicit value!",
3617 ir->expandedvals->nstexpanded));
3619 for (i = 0; (i < defaultIndexGroups->nr); i++)
3624 done_blocka(defaultIndexGroups);
3625 sfree(defaultIndexGroups);
3631 static void check_disre(const gmx_mtop_t *mtop)
3633 if (gmx_mtop_ftype_count(mtop, F_DISRES) > 0)
3635 const gmx_ffparams_t &ffparams = mtop->ffparams;
3638 for (int i = 0; i < ffparams.numTypes(); i++)
3640 int ftype = ffparams.functype[i];
3641 if (ftype == F_DISRES)
3643 int label = ffparams.iparams[i].disres.label;
3644 if (label == old_label)
3646 fprintf(stderr, "Distance restraint index %d occurs twice\n", label);
3654 gmx_fatal(FARGS, "Found %d double distance restraint indices,\n"
3655 "probably the parameters for multiple pairs in one restraint "
3656 "are not identical\n", ndouble);
3661 static bool absolute_reference(t_inputrec *ir, gmx_mtop_t *sys,
3666 gmx_mtop_ilistloop_t iloop;
3675 for (d = 0; d < DIM; d++)
3677 AbsRef[d] = (d < ndof_com(ir) ? 0 : 1);
3679 /* Check for freeze groups */
3680 for (g = 0; g < ir->opts.ngfrz; g++)
3682 for (d = 0; d < DIM; d++)
3684 if (ir->opts.nFreeze[g][d] != 0)
3692 /* Check for position restraints */
3693 iloop = gmx_mtop_ilistloop_init(sys);
3694 while (const InteractionLists *ilist = gmx_mtop_ilistloop_next(iloop, &nmol))
3697 (AbsRef[XX] == 0 || AbsRef[YY] == 0 || AbsRef[ZZ] == 0))
3699 for (i = 0; i < (*ilist)[F_POSRES].size(); i += 2)
3701 pr = &sys->ffparams.iparams[(*ilist)[F_POSRES].iatoms[i]];
3702 for (d = 0; d < DIM; d++)
3704 if (pr->posres.fcA[d] != 0)
3710 for (i = 0; i < (*ilist)[F_FBPOSRES].size(); i += 2)
3712 /* Check for flat-bottom posres */
3713 pr = &sys->ffparams.iparams[(*ilist)[F_FBPOSRES].iatoms[i]];
3714 if (pr->fbposres.k != 0)
3716 switch (pr->fbposres.geom)
3718 case efbposresSPHERE:
3719 AbsRef[XX] = AbsRef[YY] = AbsRef[ZZ] = 1;
3721 case efbposresCYLINDERX:
3722 AbsRef[YY] = AbsRef[ZZ] = 1;
3724 case efbposresCYLINDERY:
3725 AbsRef[XX] = AbsRef[ZZ] = 1;
3727 case efbposresCYLINDER:
3728 /* efbposres is a synonym for efbposresCYLINDERZ for backwards compatibility */
3729 case efbposresCYLINDERZ:
3730 AbsRef[XX] = AbsRef[YY] = 1;
3732 case efbposresX: /* d=XX */
3733 case efbposresY: /* d=YY */
3734 case efbposresZ: /* d=ZZ */
3735 d = pr->fbposres.geom - efbposresX;
3739 gmx_fatal(FARGS, " Invalid geometry for flat-bottom position restraint.\n"
3740 "Expected nr between 1 and %d. Found %d\n", efbposresNR-1,
3748 return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
3752 check_combination_rule_differences(const gmx_mtop_t *mtop, int state,
3753 bool *bC6ParametersWorkWithGeometricRules,
3754 bool *bC6ParametersWorkWithLBRules,
3755 bool *bLBRulesPossible)
3757 int ntypes, tpi, tpj;
3760 double c6i, c6j, c12i, c12j;
3761 double c6, c6_geometric, c6_LB;
3762 double sigmai, sigmaj, epsi, epsj;
3763 bool bCanDoLBRules, bCanDoGeometricRules;
3766 /* A tolerance of 1e-5 seems reasonable for (possibly hand-typed)
3767 * force-field floating point parameters.
3770 ptr = getenv("GMX_LJCOMB_TOL");
3774 double gmx_unused canary;
3776 if (sscanf(ptr, "%lf%lf", &dbl, &canary) != 1)
3778 gmx_fatal(FARGS, "Could not parse a single floating-point number from GMX_LJCOMB_TOL (%s)", ptr);
3783 *bC6ParametersWorkWithLBRules = TRUE;
3784 *bC6ParametersWorkWithGeometricRules = TRUE;
3785 bCanDoLBRules = TRUE;
3786 ntypes = mtop->ffparams.atnr;
3787 snew(typecount, ntypes);
3788 gmx_mtop_count_atomtypes(mtop, state, typecount);
3789 *bLBRulesPossible = TRUE;
3790 for (tpi = 0; tpi < ntypes; ++tpi)
3792 c6i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c6;
3793 c12i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c12;
3794 for (tpj = tpi; tpj < ntypes; ++tpj)
3796 c6j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c6;
3797 c12j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c12;
3798 c6 = mtop->ffparams.iparams[ntypes * tpi + tpj].lj.c6;
3799 c6_geometric = std::sqrt(c6i * c6j);
3800 if (!gmx_numzero(c6_geometric))
3802 if (!gmx_numzero(c12i) && !gmx_numzero(c12j))
3804 sigmai = gmx::sixthroot(c12i / c6i);
3805 sigmaj = gmx::sixthroot(c12j / c6j);
3806 epsi = c6i * c6i /(4.0 * c12i);
3807 epsj = c6j * c6j /(4.0 * c12j);
3808 c6_LB = 4.0 * std::sqrt(epsi * epsj) * gmx::power6(0.5 * (sigmai + sigmaj));
3812 *bLBRulesPossible = FALSE;
3813 c6_LB = c6_geometric;
3815 bCanDoLBRules = gmx_within_tol(c6_LB, c6, tol);
3820 *bC6ParametersWorkWithLBRules = FALSE;
3823 bCanDoGeometricRules = gmx_within_tol(c6_geometric, c6, tol);
3825 if (!bCanDoGeometricRules)
3827 *bC6ParametersWorkWithGeometricRules = FALSE;
3835 check_combination_rules(const t_inputrec *ir, const gmx_mtop_t *mtop,
3838 bool bLBRulesPossible, bC6ParametersWorkWithGeometricRules, bC6ParametersWorkWithLBRules;
3840 check_combination_rule_differences(mtop, 0,
3841 &bC6ParametersWorkWithGeometricRules,
3842 &bC6ParametersWorkWithLBRules,
3844 if (ir->ljpme_combination_rule == eljpmeLB)
3846 if (!bC6ParametersWorkWithLBRules || !bLBRulesPossible)
3848 warning(wi, "You are using arithmetic-geometric combination rules "
3849 "in LJ-PME, but your non-bonded C6 parameters do not "
3850 "follow these rules.");
3855 if (!bC6ParametersWorkWithGeometricRules)
3857 if (ir->eDispCorr != edispcNO)
3859 warning_note(wi, "You are using geometric combination rules in "
3860 "LJ-PME, but your non-bonded C6 parameters do "
3861 "not follow these rules. "
3862 "This will introduce very small errors in the forces and energies in "
3863 "your simulations. Dispersion correction will correct total energy "
3864 "and/or pressure for isotropic systems, but not forces or surface tensions.");
3868 warning_note(wi, "You are using geometric combination rules in "
3869 "LJ-PME, but your non-bonded C6 parameters do "
3870 "not follow these rules. "
3871 "This will introduce very small errors in the forces and energies in "
3872 "your simulations. If your system is homogeneous, consider using dispersion correction "
3873 "for the total energy and pressure.");
3879 void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
3882 char err_buf[STRLEN];
3887 gmx_mtop_atomloop_block_t aloopb;
3889 char warn_buf[STRLEN];
3891 set_warning_line(wi, mdparin, -1);
3893 if (ir->cutoff_scheme == ecutsVERLET &&
3894 ir->verletbuf_tol > 0 &&
3896 ((EI_MD(ir->eI) || EI_SD(ir->eI)) &&
3897 (ir->etc == etcVRESCALE || ir->etc == etcBERENDSEN)))
3899 /* Check if a too small Verlet buffer might potentially
3900 * cause more drift than the thermostat can couple off.
3902 /* Temperature error fraction for warning and suggestion */
3903 const real T_error_warn = 0.002;
3904 const real T_error_suggest = 0.001;
3905 /* For safety: 2 DOF per atom (typical with constraints) */
3906 const real nrdf_at = 2;
3907 real T, tau, max_T_error;
3912 for (i = 0; i < ir->opts.ngtc; i++)
3914 T = std::max(T, ir->opts.ref_t[i]);
3915 tau = std::max(tau, ir->opts.tau_t[i]);
3919 /* This is a worst case estimate of the temperature error,
3920 * assuming perfect buffer estimation and no cancelation
3921 * of errors. The factor 0.5 is because energy distributes
3922 * equally over Ekin and Epot.
3924 max_T_error = 0.5*tau*ir->verletbuf_tol/(nrdf_at*BOLTZ*T);
3925 if (max_T_error > T_error_warn)
3927 sprintf(warn_buf, "With a verlet-buffer-tolerance of %g kJ/mol/ps, a reference temperature of %g and a tau_t of %g, your temperature might be off by up to %.1f%%. To ensure the error is below %.1f%%, decrease verlet-buffer-tolerance to %.0e or decrease tau_t.",
3928 ir->verletbuf_tol, T, tau,
3930 100*T_error_suggest,
3931 ir->verletbuf_tol*T_error_suggest/max_T_error);
3932 warning(wi, warn_buf);
3937 if (ETC_ANDERSEN(ir->etc))
3941 for (i = 0; i < ir->opts.ngtc; i++)
3943 sprintf(err_buf, "all tau_t must currently be equal using Andersen temperature control, violated for group %d", i);
3944 CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
3945 sprintf(err_buf, "all tau_t must be positive using Andersen temperature control, tau_t[%d]=%10.6f",
3946 i, ir->opts.tau_t[i]);
3947 CHECK(ir->opts.tau_t[i] < 0);
3950 if (ir->etc == etcANDERSENMASSIVE && ir->comm_mode != ecmNO)
3952 for (i = 0; i < ir->opts.ngtc; i++)
3954 int nsteps = gmx::roundToInt(ir->opts.tau_t[i]/ir->delta_t);
3955 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);
3956 CHECK(nsteps % ir->nstcomm != 0);
3961 if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD &&
3962 ir->comm_mode == ecmNO &&
3963 !(absolute_reference(ir, sys, FALSE, AbsRef) || ir->nsteps <= 10) &&
3964 !ETC_ANDERSEN(ir->etc))
3966 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");
3969 if (ir->epc == epcPARRINELLORAHMAN &&
3970 ir->etc == etcNOSEHOOVER)
3973 for (int g = 0; g < ir->opts.ngtc; g++)
3975 tau_t_max = std::max(tau_t_max, ir->opts.tau_t[g]);
3977 if (ir->tau_p < 1.9*tau_t_max)
3979 std::string message =
3980 gmx::formatString("With %s T-coupling and %s p-coupling, "
3981 "%s (%g) should be at least twice as large as %s (%g) to avoid resonances",
3982 etcoupl_names[ir->etc],
3983 epcoupl_names[ir->epc],
3985 "tau-t", tau_t_max);
3986 warning(wi, message.c_str());
3990 /* Check for pressure coupling with absolute position restraints */
3991 if (ir->epc != epcNO && ir->refcoord_scaling == erscNO)
3993 absolute_reference(ir, sys, TRUE, AbsRef);
3995 for (m = 0; m < DIM; m++)
3997 if (AbsRef[m] && norm2(ir->compress[m]) > 0)
3999 warning(wi, "You are using pressure coupling with absolute position restraints, this will give artifacts. Use the refcoord_scaling option.");
4007 aloopb = gmx_mtop_atomloop_block_init(sys);
4009 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
4011 if (atom->q != 0 || atom->qB != 0)
4019 if (EEL_FULL(ir->coulombtype))
4022 "You are using full electrostatics treatment %s for a system without charges.\n"
4023 "This costs a lot of performance for just processing zeros, consider using %s instead.\n",
4024 EELTYPE(ir->coulombtype), EELTYPE(eelCUT));
4025 warning(wi, err_buf);
4030 if (ir->coulombtype == eelCUT && ir->rcoulomb > 0)
4033 "You are using a plain Coulomb cut-off, which might produce artifacts.\n"
4034 "You might want to consider using %s electrostatics.\n",
4036 warning_note(wi, err_buf);
4040 /* Check if combination rules used in LJ-PME are the same as in the force field */
4041 if (EVDW_PME(ir->vdwtype))
4043 check_combination_rules(ir, sys, wi);
4046 /* Generalized reaction field */
4047 if (ir->coulombtype == eelGRF_NOTUSED)
4049 warning_error(wi, "Generalized reaction-field electrostatics is no longer supported. "
4050 "You can use normal reaction-field instead and compute the reaction-field constant by hand.");
4054 for (int i = 0; (i < gmx::ssize(sys->groups.groups[SimulationAtomGroupType::Acceleration])); i++)
4056 for (m = 0; (m < DIM); m++)
4058 if (fabs(ir->opts.acc[i][m]) > 1e-6)
4067 snew(mgrp, sys->groups.groups[SimulationAtomGroupType::Acceleration].size());
4068 for (const AtomProxy atomP : AtomRange(*sys))
4070 const t_atom &local = atomP.atom();
4071 int i = atomP.globalAtomNumber();
4072 mgrp[getGroupType(sys->groups, SimulationAtomGroupType::Acceleration, i)] += local.m;
4075 for (i = 0; (i < gmx::ssize(sys->groups.groups[SimulationAtomGroupType::Acceleration])); i++)
4077 for (m = 0; (m < DIM); m++)
4079 acc[m] += ir->opts.acc[i][m]*mgrp[i];
4083 for (m = 0; (m < DIM); m++)
4085 if (fabs(acc[m]) > 1e-6)
4087 const char *dim[DIM] = { "X", "Y", "Z" };
4089 "Net Acceleration in %s direction, will %s be corrected\n",
4090 dim[m], ir->nstcomm != 0 ? "" : "not");
4091 if (ir->nstcomm != 0 && m < ndof_com(ir))
4094 for (i = 0; (i < gmx::ssize(sys->groups.groups[SimulationAtomGroupType::Acceleration])); i++)
4096 ir->opts.acc[i][m] -= acc[m];
4104 if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0 &&
4105 !gmx_within_tol(sys->ffparams.reppow, 12.0, 10*GMX_DOUBLE_EPS))
4107 gmx_fatal(FARGS, "Soft-core interactions are only supported with VdW repulsion power 12");
4115 for (i = 0; i < ir->pull->ncoord && !bWarned; i++)
4117 if (ir->pull->coord[i].group[0] == 0 ||
4118 ir->pull->coord[i].group[1] == 0)
4120 absolute_reference(ir, sys, FALSE, AbsRef);
4121 for (m = 0; m < DIM; m++)
4123 if (ir->pull->coord[i].dim[m] && !AbsRef[m])
4125 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.");
4133 for (i = 0; i < 3; i++)
4135 for (m = 0; m <= i; m++)
4137 if ((ir->epc != epcNO && ir->compress[i][m] != 0) ||
4138 ir->deform[i][m] != 0)
4140 for (c = 0; c < ir->pull->ncoord; c++)
4142 if (ir->pull->coord[c].eGeom == epullgDIRPBC &&
4143 ir->pull->coord[c].vec[m] != 0)
4145 gmx_fatal(FARGS, "Can not have dynamic box while using pull geometry '%s' (dim %c)", EPULLGEOM(ir->pull->coord[c].eGeom), 'x'+m);
4156 void double_check(t_inputrec *ir, matrix box,
4157 bool bHasNormalConstraints,
4158 bool bHasAnyConstraints,
4162 char warn_buf[STRLEN];
4165 ptr = check_box(ir->ePBC, box);
4168 warning_error(wi, ptr);
4171 if (bHasNormalConstraints && ir->eConstrAlg == econtSHAKE)
4173 if (ir->shake_tol <= 0.0)
4175 sprintf(warn_buf, "ERROR: shake-tol must be > 0 instead of %g\n",
4177 warning_error(wi, warn_buf);
4181 if ( (ir->eConstrAlg == econtLINCS) && bHasNormalConstraints)
4183 /* If we have Lincs constraints: */
4184 if (ir->eI == eiMD && ir->etc == etcNO &&
4185 ir->eConstrAlg == econtLINCS && ir->nLincsIter == 1)
4187 sprintf(warn_buf, "For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
4188 warning_note(wi, warn_buf);
4191 if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder < 8))
4193 sprintf(warn_buf, "For accurate %s with LINCS constraints, lincs-order should be 8 or more.", ei_names[ir->eI]);
4194 warning_note(wi, warn_buf);
4196 if (ir->epc == epcMTTK)
4198 warning_error(wi, "MTTK not compatible with lincs -- use shake instead.");
4202 if (bHasAnyConstraints && ir->epc == epcMTTK)
4204 warning_error(wi, "Constraints are not implemented with MTTK pressure control.");
4207 if (ir->LincsWarnAngle > 90.0)
4209 sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");
4210 warning(wi, warn_buf);
4211 ir->LincsWarnAngle = 90.0;
4214 if (ir->ePBC != epbcNONE)
4216 if (ir->nstlist == 0)
4218 warning(wi, "With nstlist=0 atoms are only put into the box at step 0, therefore drifting atoms might cause the simulation to crash.");
4220 if (ir->ns_type == ensGRID)
4222 if (gmx::square(ir->rlist) >= max_cutoff2(ir->ePBC, box))
4224 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 rlist.\n");
4225 warning_error(wi, warn_buf);
4230 min_size = std::min(box[XX][XX], std::min(box[YY][YY], box[ZZ][ZZ]));
4231 if (2*ir->rlist >= min_size)
4233 sprintf(warn_buf, "ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist.");
4234 warning_error(wi, warn_buf);
4237 fprintf(stderr, "Grid search might allow larger cut-off's than simple search with triclinic boxes.");
4244 void check_chargegroup_radii(const gmx_mtop_t *mtop, const t_inputrec *ir,
4248 real rvdw1, rvdw2, rcoul1, rcoul2;
4249 char warn_buf[STRLEN];
4251 calc_chargegroup_radii(mtop, x, &rvdw1, &rvdw2, &rcoul1, &rcoul2);
4255 printf("Largest charge group radii for Van der Waals: %5.3f, %5.3f nm\n",
4260 printf("Largest charge group radii for Coulomb: %5.3f, %5.3f nm\n",
4266 if (rvdw1 + rvdw2 > ir->rlist ||
4267 rcoul1 + rcoul2 > ir->rlist)
4270 "The sum of the two largest charge group radii (%f) "
4271 "is larger than rlist (%f)\n",
4272 std::max(rvdw1+rvdw2, rcoul1+rcoul2), ir->rlist);
4273 warning(wi, warn_buf);
4277 /* Here we do not use the zero at cut-off macro,
4278 * since user defined interactions might purposely
4279 * not be zero at the cut-off.
4281 if (ir_vdw_is_zero_at_cutoff(ir) &&
4282 rvdw1 + rvdw2 > ir->rlist - ir->rvdw)
4284 sprintf(warn_buf, "The sum of the two largest charge group "
4285 "radii (%f) is larger than rlist (%f) - rvdw (%f).\n"
4286 "With exact cut-offs, better performance can be "
4287 "obtained with cutoff-scheme = %s, because it "
4288 "does not use charge groups at all.",
4290 ir->rlist, ir->rvdw,
4291 ecutscheme_names[ecutsVERLET]);
4294 warning(wi, warn_buf);
4298 warning_note(wi, warn_buf);
4301 if (ir_coulomb_is_zero_at_cutoff(ir) &&
4302 rcoul1 + rcoul2 > ir->rlist - ir->rcoulomb)
4304 sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than rlist (%f) - rcoulomb (%f).\n"
4305 "With exact cut-offs, better performance can be obtained with cutoff-scheme = %s, because it does not use charge groups at all.",
4307 ir->rlist, ir->rcoulomb,
4308 ecutscheme_names[ecutsVERLET]);
4311 warning(wi, warn_buf);
4315 warning_note(wi, warn_buf);