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45 #include "gromacs/gmxpreprocess/toputil.h"
46 #include "gromacs/legacyheaders/chargegroup.h"
47 #include "gromacs/legacyheaders/inputrec.h"
48 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/legacyheaders/names.h"
50 #include "gromacs/legacyheaders/network.h"
51 #include "gromacs/legacyheaders/readinp.h"
52 #include "gromacs/legacyheaders/typedefs.h"
53 #include "gromacs/legacyheaders/warninp.h"
54 #include "gromacs/math/units.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/mdlib/calc_verletbuf.h"
57 #include "gromacs/pbcutil/pbc.h"
58 #include "gromacs/topology/block.h"
59 #include "gromacs/topology/index.h"
60 #include "gromacs/topology/mtop_util.h"
61 #include "gromacs/topology/symtab.h"
62 #include "gromacs/utility/cstringutil.h"
63 #include "gromacs/utility/fatalerror.h"
64 #include "gromacs/utility/smalloc.h"
69 /* Resource parameters
70 * Do not change any of these until you read the instruction
71 * in readinp.h. Some cpp's do not take spaces after the backslash
72 * (like the c-shell), which will give you a very weird compiler
76 typedef struct t_inputrec_strings
78 char tcgrps[STRLEN], tau_t[STRLEN], ref_t[STRLEN],
79 acc[STRLEN], accgrps[STRLEN], freeze[STRLEN], frdim[STRLEN],
80 energy[STRLEN], user1[STRLEN], user2[STRLEN], vcm[STRLEN], x_compressed_groups[STRLEN],
81 couple_moltype[STRLEN], orirefitgrp[STRLEN], egptable[STRLEN], egpexcl[STRLEN],
82 wall_atomtype[STRLEN], wall_density[STRLEN], deform[STRLEN], QMMM[STRLEN],
84 char fep_lambda[efptNR][STRLEN];
85 char lambda_weights[STRLEN];
88 char anneal[STRLEN], anneal_npoints[STRLEN],
89 anneal_time[STRLEN], anneal_temp[STRLEN];
90 char QMmethod[STRLEN], QMbasis[STRLEN], QMcharge[STRLEN], QMmult[STRLEN],
91 bSH[STRLEN], CASorbitals[STRLEN], CASelectrons[STRLEN], SAon[STRLEN],
92 SAoff[STRLEN], SAsteps[STRLEN], bTS[STRLEN], bOPT[STRLEN];
93 char efield_x[STRLEN], efield_xt[STRLEN], efield_y[STRLEN],
94 efield_yt[STRLEN], efield_z[STRLEN], efield_zt[STRLEN];
96 } gmx_inputrec_strings;
98 static gmx_inputrec_strings *is = NULL;
100 void init_inputrec_strings()
104 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.");
109 void done_inputrec_strings()
115 static char swapgrp[STRLEN], splitgrp0[STRLEN], splitgrp1[STRLEN], solgrp[STRLEN];
118 egrptpALL, /* All particles have to be a member of a group. */
119 egrptpALL_GENREST, /* A rest group with name is generated for particles *
120 * that are not part of any group. */
121 egrptpPART, /* As egrptpALL_GENREST, but no name is generated *
122 * for the rest group. */
123 egrptpONE /* Merge all selected groups into one group, *
124 * make a rest group for the remaining particles. */
127 static const char *constraints[eshNR+1] = {
128 "none", "h-bonds", "all-bonds", "h-angles", "all-angles", NULL
131 static const char *couple_lam[ecouplamNR+1] = {
132 "vdw-q", "vdw", "q", "none", NULL
135 void init_ir(t_inputrec *ir, t_gromppopts *opts)
137 snew(opts->include, STRLEN);
138 snew(opts->define, STRLEN);
139 snew(ir->fepvals, 1);
140 snew(ir->expandedvals, 1);
141 snew(ir->simtempvals, 1);
144 static void GetSimTemps(int ntemps, t_simtemp *simtemp, double *temperature_lambdas)
149 for (i = 0; i < ntemps; i++)
151 /* simple linear scaling -- allows more control */
152 if (simtemp->eSimTempScale == esimtempLINEAR)
154 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*temperature_lambdas[i];
156 else if (simtemp->eSimTempScale == esimtempGEOMETRIC) /* should give roughly equal acceptance for constant heat capacity . . . */
158 simtemp->temperatures[i] = simtemp->simtemp_low * pow(simtemp->simtemp_high/simtemp->simtemp_low, (1.0*i)/(ntemps-1));
160 else if (simtemp->eSimTempScale == esimtempEXPONENTIAL)
162 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*(gmx_expm1(temperature_lambdas[i])/gmx_expm1(1.0));
167 sprintf(errorstr, "eSimTempScale=%d not defined", simtemp->eSimTempScale);
168 gmx_fatal(FARGS, errorstr);
175 static void _low_check(gmx_bool b, char *s, warninp_t wi)
179 warning_error(wi, s);
183 static void check_nst(const char *desc_nst, int nst,
184 const char *desc_p, int *p,
189 if (*p > 0 && *p % nst != 0)
191 /* Round up to the next multiple of nst */
192 *p = ((*p)/nst + 1)*nst;
193 sprintf(buf, "%s should be a multiple of %s, changing %s to %d\n",
194 desc_p, desc_nst, desc_p, *p);
199 static gmx_bool ir_NVE(const t_inputrec *ir)
201 return ((ir->eI == eiMD || EI_VV(ir->eI)) && ir->etc == etcNO);
204 static int lcd(int n1, int n2)
209 for (i = 2; (i <= n1 && i <= n2); i++)
211 if (n1 % i == 0 && n2 % i == 0)
220 static void process_interaction_modifier(const t_inputrec *ir, int *eintmod)
222 if (*eintmod == eintmodPOTSHIFT_VERLET)
224 if (ir->cutoff_scheme == ecutsVERLET)
226 *eintmod = eintmodPOTSHIFT;
230 *eintmod = eintmodNONE;
235 void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
237 /* Check internal consistency.
238 * NOTE: index groups are not set here yet, don't check things
239 * like temperature coupling group options here, but in triple_check
242 /* Strange macro: first one fills the err_buf, and then one can check
243 * the condition, which will print the message and increase the error
246 #define CHECK(b) _low_check(b, err_buf, wi)
247 char err_buf[256], warn_buf[STRLEN];
253 t_lambda *fep = ir->fepvals;
254 t_expanded *expand = ir->expandedvals;
256 set_warning_line(wi, mdparin, -1);
258 /* BASIC CUT-OFF STUFF */
259 if (ir->rcoulomb < 0)
261 warning_error(wi, "rcoulomb should be >= 0");
265 warning_error(wi, "rvdw should be >= 0");
268 !(ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0))
270 warning_error(wi, "rlist should be >= 0");
272 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.)");
273 CHECK(ir->nstlist < 0);
275 process_interaction_modifier(ir, &ir->coulomb_modifier);
276 process_interaction_modifier(ir, &ir->vdw_modifier);
278 if (ir->cutoff_scheme == ecutsGROUP)
281 "The group cutoff scheme is deprecated in Gromacs 5.0 and will be removed in a future "
282 "release when all interaction forms are supported for the verlet scheme. The verlet "
283 "scheme already scales better, and it is compatible with GPUs and other accelerators.");
285 /* BASIC CUT-OFF STUFF */
286 if (ir->rlist == 0 ||
287 !((ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > ir->rlist) ||
288 (ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > ir->rlist)))
290 /* No switched potential and/or no twin-range:
291 * we can set the long-range cut-off to the maximum of the other cut-offs.
293 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
295 else if (ir->rlistlong < 0)
297 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
298 sprintf(warn_buf, "rlistlong was not set, setting it to %g (no buffer)",
300 warning(wi, warn_buf);
302 if (ir->rlistlong == 0 && ir->ePBC != epbcNONE)
304 warning_error(wi, "Can not have an infinite cut-off with PBC");
306 if (ir->rlistlong > 0 && (ir->rlist == 0 || ir->rlistlong < ir->rlist))
308 warning_error(wi, "rlistlong can not be shorter than rlist");
310 if (IR_TWINRANGE(*ir) && ir->nstlist == 0)
312 warning_error(wi, "Can not have nstlist == 0 with twin-range interactions");
316 if (ir->rlistlong == ir->rlist)
320 else if (ir->rlistlong > ir->rlist && ir->nstcalclr == 0)
322 warning_error(wi, "With different cutoffs for electrostatics and VdW, nstcalclr must be -1 or a positive number");
325 if (ir->cutoff_scheme == ecutsVERLET)
329 /* Normal Verlet type neighbor-list, currently only limited feature support */
330 if (inputrec2nboundeddim(ir) < 3)
332 warning_error(wi, "With Verlet lists only full pbc or pbc=xy with walls is supported");
334 if (ir->rcoulomb != ir->rvdw)
336 warning_error(wi, "With Verlet lists rcoulomb!=rvdw is not supported");
338 if (ir->vdwtype == evdwSHIFT || ir->vdwtype == evdwSWITCH)
340 if (ir->vdw_modifier == eintmodNONE ||
341 ir->vdw_modifier == eintmodPOTSHIFT)
343 ir->vdw_modifier = (ir->vdwtype == evdwSHIFT ? eintmodFORCESWITCH : eintmodPOTSWITCH);
345 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]);
346 warning_note(wi, warn_buf);
348 ir->vdwtype = evdwCUT;
352 sprintf(warn_buf, "Unsupported combination of vdwtype=%s and vdw_modifier=%s", evdw_names[ir->vdwtype], eintmod_names[ir->vdw_modifier]);
353 warning_error(wi, warn_buf);
357 if (!(ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME))
359 warning_error(wi, "With Verlet lists only cut-off and PME LJ interactions are supported");
361 if (!(ir->coulombtype == eelCUT ||
362 (EEL_RF(ir->coulombtype) && ir->coulombtype != eelRF_NEC) ||
363 EEL_PME(ir->coulombtype) || ir->coulombtype == eelEWALD))
365 warning_error(wi, "With Verlet lists only cut-off, reaction-field, PME and Ewald electrostatics are supported");
367 if (!(ir->coulomb_modifier == eintmodNONE ||
368 ir->coulomb_modifier == eintmodPOTSHIFT))
370 sprintf(warn_buf, "coulomb_modifier=%s is not supported with the Verlet cut-off scheme", eintmod_names[ir->coulomb_modifier]);
371 warning_error(wi, warn_buf);
374 if (ir->implicit_solvent != eisNO)
376 warning_error(wi, "Implicit solvent is not (yet) supported with the with Verlet lists.");
379 if (ir->nstlist <= 0)
381 warning_error(wi, "With Verlet lists nstlist should be larger than 0");
384 if (ir->nstlist < 10)
386 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.");
389 rc_max = max(ir->rvdw, ir->rcoulomb);
391 if (ir->verletbuf_tol <= 0)
393 if (ir->verletbuf_tol == 0)
395 warning_error(wi, "Can not have Verlet buffer tolerance of exactly 0");
398 if (ir->rlist < rc_max)
400 warning_error(wi, "With verlet lists rlist can not be smaller than rvdw or rcoulomb");
403 if (ir->rlist == rc_max && ir->nstlist > 1)
405 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.");
410 if (ir->rlist > rc_max)
412 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.");
415 if (ir->nstlist == 1)
417 /* No buffer required */
422 if (EI_DYNAMICS(ir->eI))
424 if (inputrec2nboundeddim(ir) < 3)
426 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.");
428 /* Set rlist temporarily so we can continue processing */
433 /* Set the buffer to 5% of the cut-off */
434 ir->rlist = (1.0 + verlet_buffer_ratio_nodynamics)*rc_max;
439 /* No twin-range calculations with Verlet lists */
440 ir->rlistlong = ir->rlist;
443 if (ir->nstcalclr == -1)
445 /* if rlist=rlistlong, this will later be changed to nstcalclr=0 */
446 ir->nstcalclr = ir->nstlist;
448 else if (ir->nstcalclr > 0)
450 if (ir->nstlist > 0 && (ir->nstlist % ir->nstcalclr != 0))
452 warning_error(wi, "nstlist must be evenly divisible by nstcalclr. Use nstcalclr = -1 to automatically follow nstlist");
455 else if (ir->nstcalclr < -1)
457 warning_error(wi, "nstcalclr must be a positive number (divisor of nstcalclr), or -1 to follow nstlist.");
460 if (EEL_PME(ir->coulombtype) && ir->rcoulomb > ir->rlist && ir->nstcalclr > 1)
462 warning_error(wi, "When used with PME, the long-range component of twin-range interactions must be updated every step (nstcalclr)");
465 /* GENERAL INTEGRATOR STUFF */
466 if (!(ir->eI == eiMD || EI_VV(ir->eI)))
470 if (ir->eI == eiVVAK)
472 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]);
473 warning_note(wi, warn_buf);
475 if (!EI_DYNAMICS(ir->eI))
479 if (EI_DYNAMICS(ir->eI))
481 if (ir->nstcalcenergy < 0)
483 ir->nstcalcenergy = ir_optimal_nstcalcenergy(ir);
484 if (ir->nstenergy != 0 && ir->nstenergy < ir->nstcalcenergy)
486 /* nstcalcenergy larger than nstener does not make sense.
487 * We ideally want nstcalcenergy=nstener.
491 ir->nstcalcenergy = lcd(ir->nstenergy, ir->nstlist);
495 ir->nstcalcenergy = ir->nstenergy;
499 else if ( (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy) ||
500 (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
501 (ir->nstcalcenergy > ir->fepvals->nstdhdl) ) )
504 const char *nsten = "nstenergy";
505 const char *nstdh = "nstdhdl";
506 const char *min_name = nsten;
507 int min_nst = ir->nstenergy;
509 /* find the smallest of ( nstenergy, nstdhdl ) */
510 if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
511 (ir->nstenergy == 0 || ir->fepvals->nstdhdl < ir->nstenergy))
513 min_nst = ir->fepvals->nstdhdl;
516 /* If the user sets nstenergy small, we should respect that */
518 "Setting nstcalcenergy (%d) equal to %s (%d)",
519 ir->nstcalcenergy, min_name, min_nst);
520 warning_note(wi, warn_buf);
521 ir->nstcalcenergy = min_nst;
524 if (ir->epc != epcNO)
526 if (ir->nstpcouple < 0)
528 ir->nstpcouple = ir_optimal_nstpcouple(ir);
531 if (IR_TWINRANGE(*ir))
533 check_nst("nstlist", ir->nstlist,
534 "nstcalcenergy", &ir->nstcalcenergy, wi);
535 if (ir->epc != epcNO)
537 check_nst("nstlist", ir->nstlist,
538 "nstpcouple", &ir->nstpcouple, wi);
542 if (ir->nstcalcenergy > 0)
544 if (ir->efep != efepNO)
546 /* nstdhdl should be a multiple of nstcalcenergy */
547 check_nst("nstcalcenergy", ir->nstcalcenergy,
548 "nstdhdl", &ir->fepvals->nstdhdl, wi);
549 /* nstexpanded should be a multiple of nstcalcenergy */
550 check_nst("nstcalcenergy", ir->nstcalcenergy,
551 "nstexpanded", &ir->expandedvals->nstexpanded, wi);
553 /* for storing exact averages nstenergy should be
554 * a multiple of nstcalcenergy
556 check_nst("nstcalcenergy", ir->nstcalcenergy,
557 "nstenergy", &ir->nstenergy, wi);
561 if (ir->nsteps == 0 && !ir->bContinuation)
563 warning_note(wi, "For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates.");
567 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
568 ir->bContinuation && ir->ld_seed != -1)
570 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)");
576 sprintf(err_buf, "TPI only works with pbc = %s", epbc_names[epbcXYZ]);
577 CHECK(ir->ePBC != epbcXYZ);
578 sprintf(err_buf, "TPI only works with ns = %s", ens_names[ensGRID]);
579 CHECK(ir->ns_type != ensGRID);
580 sprintf(err_buf, "with TPI nstlist should be larger than zero");
581 CHECK(ir->nstlist <= 0);
582 sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
583 CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
584 sprintf(err_buf, "TPI does not work (yet) with the Verlet cut-off scheme");
585 CHECK(ir->cutoff_scheme == ecutsVERLET);
589 if ( (opts->nshake > 0) && (opts->bMorse) )
592 "Using morse bond-potentials while constraining bonds is useless");
593 warning(wi, warn_buf);
596 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
597 ir->bContinuation && ir->ld_seed != -1)
599 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)");
601 /* verify simulated tempering options */
605 gmx_bool bAllTempZero = TRUE;
606 for (i = 0; i < fep->n_lambda; i++)
608 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]);
609 CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
610 if (fep->all_lambda[efptTEMPERATURE][i] > 0)
612 bAllTempZero = FALSE;
615 sprintf(err_buf, "if simulated tempering is on, temperature-lambdas may not be all zero");
616 CHECK(bAllTempZero == TRUE);
618 sprintf(err_buf, "Simulated tempering is currently only compatible with md-vv");
619 CHECK(ir->eI != eiVV);
621 /* check compatability of the temperature coupling with simulated tempering */
623 if (ir->etc == etcNOSEHOOVER)
625 sprintf(warn_buf, "Nose-Hoover based temperature control such as [%s] my not be entirelyconsistent with simulated tempering", etcoupl_names[ir->etc]);
626 warning_note(wi, warn_buf);
629 /* check that the temperatures make sense */
631 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);
632 CHECK(ir->simtempvals->simtemp_high <= ir->simtempvals->simtemp_low);
634 sprintf(err_buf, "Higher simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_high);
635 CHECK(ir->simtempvals->simtemp_high <= 0);
637 sprintf(err_buf, "Lower simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_low);
638 CHECK(ir->simtempvals->simtemp_low <= 0);
641 /* verify free energy options */
643 if (ir->efep != efepNO)
646 sprintf(err_buf, "The soft-core power is %d and can only be 1 or 2",
648 CHECK(fep->sc_alpha != 0 && fep->sc_power != 1 && fep->sc_power != 2);
650 sprintf(err_buf, "The soft-core sc-r-power is %d and can only be 6 or 48",
651 (int)fep->sc_r_power);
652 CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0 && fep->sc_r_power != 48.0);
654 sprintf(err_buf, "Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero", fep->delta_lambda);
655 CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
657 sprintf(err_buf, "Can't use postive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
658 CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
660 sprintf(err_buf, "Can only use expanded ensemble with md-vv for now; should be supported for other integrators in 5.0");
661 CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
663 sprintf(err_buf, "Free-energy not implemented for Ewald");
664 CHECK(ir->coulombtype == eelEWALD);
666 /* check validty of lambda inputs */
667 if (fep->n_lambda == 0)
669 /* Clear output in case of no states:*/
670 sprintf(err_buf, "init-lambda-state set to %d: no lambda states are defined.", fep->init_fep_state);
671 CHECK((fep->init_fep_state >= 0) && (fep->n_lambda == 0));
675 sprintf(err_buf, "initial thermodynamic state %d does not exist, only goes to %d", fep->init_fep_state, fep->n_lambda-1);
676 CHECK((fep->init_fep_state >= fep->n_lambda));
679 sprintf(err_buf, "Lambda state must be set, either with init-lambda-state or with init-lambda");
680 CHECK((fep->init_fep_state < 0) && (fep->init_lambda < 0));
682 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",
683 fep->init_lambda, fep->init_fep_state);
684 CHECK((fep->init_fep_state >= 0) && (fep->init_lambda >= 0));
688 if ((fep->init_lambda >= 0) && (fep->delta_lambda == 0))
692 for (i = 0; i < efptNR; i++)
694 if (fep->separate_dvdl[i])
699 if (n_lambda_terms > 1)
701 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.");
702 warning(wi, warn_buf);
705 if (n_lambda_terms < 2 && fep->n_lambda > 0)
708 "init-lambda is deprecated for setting lambda state (except for slow growth). Use init-lambda-state instead.");
712 for (j = 0; j < efptNR; j++)
714 for (i = 0; i < fep->n_lambda; i++)
716 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]);
717 CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
721 if ((fep->sc_alpha > 0) && (!fep->bScCoul))
723 for (i = 0; i < fep->n_lambda; i++)
725 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],
726 fep->all_lambda[efptCOUL][i]);
727 CHECK((fep->sc_alpha > 0) &&
728 (((fep->all_lambda[efptCOUL][i] > 0.0) &&
729 (fep->all_lambda[efptCOUL][i] < 1.0)) &&
730 ((fep->all_lambda[efptVDW][i] > 0.0) &&
731 (fep->all_lambda[efptVDW][i] < 1.0))));
735 if ((fep->bScCoul) && (EEL_PME(ir->coulombtype)))
737 real sigma, lambda, r_sc;
740 /* Maximum estimate for A and B charges equal with lambda power 1 */
742 r_sc = pow(lambda*fep->sc_alpha*pow(sigma/ir->rcoulomb, fep->sc_r_power) + 1.0, 1.0/fep->sc_r_power);
743 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.",
745 sigma, lambda, r_sc - 1.0, ir->ewald_rtol);
746 warning_note(wi, warn_buf);
749 /* Free Energy Checks -- In an ideal world, slow growth and FEP would
750 be treated differently, but that's the next step */
752 for (i = 0; i < efptNR; i++)
754 for (j = 0; j < fep->n_lambda; j++)
756 sprintf(err_buf, "%s[%d] must be between 0 and 1", efpt_names[i], j);
757 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
762 if ((ir->bSimTemp) || (ir->efep == efepEXPANDED))
765 expand = ir->expandedvals;
767 /* checking equilibration of weights inputs for validity */
769 sprintf(err_buf, "weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal to %s",
770 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
771 CHECK((expand->equil_n_at_lam > 0) && (expand->elmceq != elmceqNUMATLAM));
773 sprintf(err_buf, "weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to %s",
774 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
775 CHECK((expand->equil_samples > 0) && (expand->elmceq != elmceqSAMPLES));
777 sprintf(err_buf, "weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
778 expand->equil_steps, elmceq_names[elmceqSTEPS]);
779 CHECK((expand->equil_steps > 0) && (expand->elmceq != elmceqSTEPS));
781 sprintf(err_buf, "weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
782 expand->equil_samples, elmceq_names[elmceqWLDELTA]);
783 CHECK((expand->equil_wl_delta > 0) && (expand->elmceq != elmceqWLDELTA));
785 sprintf(err_buf, "weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
786 expand->equil_ratio, elmceq_names[elmceqRATIO]);
787 CHECK((expand->equil_ratio > 0) && (expand->elmceq != elmceqRATIO));
789 sprintf(err_buf, "weight-equil-number-all-lambda (%d) must be a positive integer if lmc-weights-equil=%s",
790 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
791 CHECK((expand->equil_n_at_lam <= 0) && (expand->elmceq == elmceqNUMATLAM));
793 sprintf(err_buf, "weight-equil-number-samples (%d) must be a positive integer if lmc-weights-equil=%s",
794 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
795 CHECK((expand->equil_samples <= 0) && (expand->elmceq == elmceqSAMPLES));
797 sprintf(err_buf, "weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
798 expand->equil_steps, elmceq_names[elmceqSTEPS]);
799 CHECK((expand->equil_steps <= 0) && (expand->elmceq == elmceqSTEPS));
801 sprintf(err_buf, "weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
802 expand->equil_wl_delta, elmceq_names[elmceqWLDELTA]);
803 CHECK((expand->equil_wl_delta <= 0) && (expand->elmceq == elmceqWLDELTA));
805 sprintf(err_buf, "weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
806 expand->equil_ratio, elmceq_names[elmceqRATIO]);
807 CHECK((expand->equil_ratio <= 0) && (expand->elmceq == elmceqRATIO));
809 sprintf(err_buf, "lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
810 elmceq_names[elmceqWLDELTA], elamstats_names[elamstatsWL], elamstats_names[elamstatsWWL]);
811 CHECK((expand->elmceq == elmceqWLDELTA) && (!EWL(expand->elamstats)));
813 sprintf(err_buf, "lmc-repeats (%d) must be greater than 0", expand->lmc_repeats);
814 CHECK((expand->lmc_repeats <= 0));
815 sprintf(err_buf, "minimum-var-min (%d) must be greater than 0", expand->minvarmin);
816 CHECK((expand->minvarmin <= 0));
817 sprintf(err_buf, "weight-c-range (%d) must be greater or equal to 0", expand->c_range);
818 CHECK((expand->c_range < 0));
819 sprintf(err_buf, "init-lambda-state (%d) must be zero if lmc-forced-nstart (%d)> 0 and lmc-move != 'no'",
820 fep->init_fep_state, expand->lmc_forced_nstart);
821 CHECK((fep->init_fep_state != 0) && (expand->lmc_forced_nstart > 0) && (expand->elmcmove != elmcmoveNO));
822 sprintf(err_buf, "lmc-forced-nstart (%d) must not be negative", expand->lmc_forced_nstart);
823 CHECK((expand->lmc_forced_nstart < 0));
824 sprintf(err_buf, "init-lambda-state (%d) must be in the interval [0,number of lambdas)", fep->init_fep_state);
825 CHECK((fep->init_fep_state < 0) || (fep->init_fep_state >= fep->n_lambda));
827 sprintf(err_buf, "init-wl-delta (%f) must be greater than or equal to 0", expand->init_wl_delta);
828 CHECK((expand->init_wl_delta < 0));
829 sprintf(err_buf, "wl-ratio (%f) must be between 0 and 1", expand->wl_ratio);
830 CHECK((expand->wl_ratio <= 0) || (expand->wl_ratio >= 1));
831 sprintf(err_buf, "wl-scale (%f) must be between 0 and 1", expand->wl_scale);
832 CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
834 /* if there is no temperature control, we need to specify an MC temperature */
835 sprintf(err_buf, "If there is no temperature control, and lmc-mcmove!= 'no',mc_temperature must be set to a positive number");
836 if (expand->nstTij > 0)
838 sprintf(err_buf, "nst-transition-matrix (%d) must be an integer multiple of nstlog (%d)",
839 expand->nstTij, ir->nstlog);
840 CHECK((mod(expand->nstTij, ir->nstlog) != 0));
845 sprintf(err_buf, "walls only work with pbc=%s", epbc_names[epbcXY]);
846 CHECK(ir->nwall && ir->ePBC != epbcXY);
849 if (ir->ePBC != epbcXYZ && ir->nwall != 2)
851 if (ir->ePBC == epbcNONE)
853 if (ir->epc != epcNO)
855 warning(wi, "Turning off pressure coupling for vacuum system");
861 sprintf(err_buf, "Can not have pressure coupling with pbc=%s",
862 epbc_names[ir->ePBC]);
863 CHECK(ir->epc != epcNO);
865 sprintf(err_buf, "Can not have Ewald with pbc=%s", epbc_names[ir->ePBC]);
866 CHECK(EEL_FULL(ir->coulombtype));
868 sprintf(err_buf, "Can not have dispersion correction with pbc=%s",
869 epbc_names[ir->ePBC]);
870 CHECK(ir->eDispCorr != edispcNO);
873 if (ir->rlist == 0.0)
875 sprintf(err_buf, "can only have neighborlist cut-off zero (=infinite)\n"
876 "with coulombtype = %s or coulombtype = %s\n"
877 "without periodic boundary conditions (pbc = %s) and\n"
878 "rcoulomb and rvdw set to zero",
879 eel_names[eelCUT], eel_names[eelUSER], epbc_names[epbcNONE]);
880 CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER)) ||
881 (ir->ePBC != epbcNONE) ||
882 (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
886 warning_note(wi, "Simulating without cut-offs can be (slightly) faster with nstlist=0, nstype=simple and only one MPI rank");
891 if (ir->nstcomm == 0)
893 ir->comm_mode = ecmNO;
895 if (ir->comm_mode != ecmNO)
899 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");
900 ir->nstcomm = abs(ir->nstcomm);
903 if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy)
905 warning_note(wi, "nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy");
906 ir->nstcomm = ir->nstcalcenergy;
909 if (ir->comm_mode == ecmANGULAR)
911 sprintf(err_buf, "Can not remove the rotation around the center of mass with periodic molecules");
912 CHECK(ir->bPeriodicMols);
913 if (ir->ePBC != epbcNONE)
915 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.");
920 if (EI_STATE_VELOCITY(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR)
922 warning_note(wi, "Tumbling and or flying ice-cubes: We are not removing rotation around center of mass in a non-periodic system. You should probably set comm_mode = ANGULAR.");
925 sprintf(err_buf, "Twin-range neighbour searching (NS) with simple NS"
926 " algorithm not implemented");
927 CHECK(((ir->rcoulomb > ir->rlist) || (ir->rvdw > ir->rlist))
928 && (ir->ns_type == ensSIMPLE));
930 /* TEMPERATURE COUPLING */
931 if (ir->etc == etcYES)
933 ir->etc = etcBERENDSEN;
934 warning_note(wi, "Old option for temperature coupling given: "
935 "changing \"yes\" to \"Berendsen\"\n");
938 if ((ir->etc == etcNOSEHOOVER) || (ir->epc == epcMTTK))
940 if (ir->opts.nhchainlength < 1)
942 sprintf(warn_buf, "number of Nose-Hoover chains (currently %d) cannot be less than 1,reset to 1\n", ir->opts.nhchainlength);
943 ir->opts.nhchainlength = 1;
944 warning(wi, warn_buf);
947 if (ir->etc == etcNOSEHOOVER && !EI_VV(ir->eI) && ir->opts.nhchainlength > 1)
949 warning_note(wi, "leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1");
950 ir->opts.nhchainlength = 1;
955 ir->opts.nhchainlength = 0;
958 if (ir->eI == eiVVAK)
960 sprintf(err_buf, "%s implemented primarily for validation, and requires nsttcouple = 1 and nstpcouple = 1.",
962 CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
965 if (ETC_ANDERSEN(ir->etc))
967 sprintf(err_buf, "%s temperature control not supported for integrator %s.", etcoupl_names[ir->etc], ei_names[ir->eI]);
968 CHECK(!(EI_VV(ir->eI)));
970 if (ir->nstcomm > 0 && (ir->etc == etcANDERSEN))
972 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]);
973 warning_note(wi, warn_buf);
976 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]);
977 CHECK(ir->nstcomm > 1 && (ir->etc == etcANDERSEN));
980 if (ir->etc == etcBERENDSEN)
982 sprintf(warn_buf, "The %s thermostat does not generate the correct kinetic energy distribution. You might want to consider using the %s thermostat.",
983 ETCOUPLTYPE(ir->etc), ETCOUPLTYPE(etcVRESCALE));
984 warning_note(wi, warn_buf);
987 if ((ir->etc == etcNOSEHOOVER || ETC_ANDERSEN(ir->etc))
988 && ir->epc == epcBERENDSEN)
990 sprintf(warn_buf, "Using Berendsen pressure coupling invalidates the "
991 "true ensemble for the thermostat");
992 warning(wi, warn_buf);
995 /* PRESSURE COUPLING */
996 if (ir->epc == epcISOTROPIC)
998 ir->epc = epcBERENDSEN;
999 warning_note(wi, "Old option for pressure coupling given: "
1000 "changing \"Isotropic\" to \"Berendsen\"\n");
1003 if (ir->epc != epcNO)
1005 dt_pcoupl = ir->nstpcouple*ir->delta_t;
1007 sprintf(err_buf, "tau-p must be > 0 instead of %g\n", ir->tau_p);
1008 CHECK(ir->tau_p <= 0);
1010 if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc) - 10*GMX_REAL_EPS)
1012 sprintf(warn_buf, "For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
1013 EPCOUPLTYPE(ir->epc), ir->tau_p, pcouple_min_integration_steps(ir->epc), dt_pcoupl);
1014 warning(wi, warn_buf);
1017 sprintf(err_buf, "compressibility must be > 0 when using pressure"
1018 " coupling %s\n", EPCOUPLTYPE(ir->epc));
1019 CHECK(ir->compress[XX][XX] < 0 || ir->compress[YY][YY] < 0 ||
1020 ir->compress[ZZ][ZZ] < 0 ||
1021 (trace(ir->compress) == 0 && ir->compress[YY][XX] <= 0 &&
1022 ir->compress[ZZ][XX] <= 0 && ir->compress[ZZ][YY] <= 0));
1024 if (epcPARRINELLORAHMAN == ir->epc && opts->bGenVel)
1027 "You are generating velocities so I am assuming you "
1028 "are equilibrating a system. You are using "
1029 "%s pressure coupling, but this can be "
1030 "unstable for equilibration. If your system crashes, try "
1031 "equilibrating first with Berendsen pressure coupling. If "
1032 "you are not equilibrating the system, you can probably "
1033 "ignore this warning.",
1034 epcoupl_names[ir->epc]);
1035 warning(wi, warn_buf);
1041 if (ir->epc > epcNO)
1043 if ((ir->epc != epcBERENDSEN) && (ir->epc != epcMTTK))
1045 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.");
1051 if (ir->epc == epcMTTK)
1053 warning_error(wi, "MTTK pressure coupling requires a Velocity-verlet integrator");
1057 /* ELECTROSTATICS */
1058 /* More checks are in triple check (grompp.c) */
1060 if (ir->coulombtype == eelSWITCH)
1062 sprintf(warn_buf, "coulombtype = %s is only for testing purposes and can lead to serious "
1063 "artifacts, advice: use coulombtype = %s",
1064 eel_names[ir->coulombtype],
1065 eel_names[eelRF_ZERO]);
1066 warning(wi, warn_buf);
1069 if (ir->epsilon_r != 1 && ir->implicit_solvent == eisGBSA)
1071 sprintf(warn_buf, "epsilon-r = %g with GB implicit solvent, will use this value for inner dielectric", ir->epsilon_r);
1072 warning_note(wi, warn_buf);
1075 if (EEL_RF(ir->coulombtype) && ir->epsilon_rf == 1 && ir->epsilon_r != 1)
1077 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);
1078 warning(wi, warn_buf);
1079 ir->epsilon_rf = ir->epsilon_r;
1080 ir->epsilon_r = 1.0;
1083 if (getenv("GMX_DO_GALACTIC_DYNAMICS") == NULL)
1085 sprintf(err_buf, "epsilon-r must be >= 0 instead of %g\n", ir->epsilon_r);
1086 CHECK(ir->epsilon_r < 0);
1089 if (EEL_RF(ir->coulombtype))
1091 /* reaction field (at the cut-off) */
1093 if (ir->coulombtype == eelRF_ZERO)
1095 sprintf(warn_buf, "With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
1096 eel_names[ir->coulombtype]);
1097 CHECK(ir->epsilon_rf != 0);
1098 ir->epsilon_rf = 0.0;
1101 sprintf(err_buf, "epsilon-rf must be >= epsilon-r");
1102 CHECK((ir->epsilon_rf < ir->epsilon_r && ir->epsilon_rf != 0) ||
1103 (ir->epsilon_r == 0));
1104 if (ir->epsilon_rf == ir->epsilon_r)
1106 sprintf(warn_buf, "Using epsilon-rf = epsilon-r with %s does not make sense",
1107 eel_names[ir->coulombtype]);
1108 warning(wi, warn_buf);
1111 /* Allow rlist>rcoulomb for tabulated long range stuff. This just
1112 * means the interaction is zero outside rcoulomb, but it helps to
1113 * provide accurate energy conservation.
1115 if (ir_coulomb_might_be_zero_at_cutoff(ir))
1117 if (ir_coulomb_switched(ir))
1120 "With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the potential modifier options!",
1121 eel_names[ir->coulombtype]);
1122 CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
1125 else if (ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype))
1127 if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1129 sprintf(err_buf, "With coulombtype = %s, rcoulomb should be >= rlist unless you use a potential modifier",
1130 eel_names[ir->coulombtype]);
1131 CHECK(ir->rlist > ir->rcoulomb);
1135 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT)
1138 "Explicit switch/shift coulomb interactions cannot be used in combination with a secondary coulomb-modifier.");
1139 CHECK( ir->coulomb_modifier != eintmodNONE);
1141 if (ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1144 "Explicit switch/shift vdw interactions cannot be used in combination with a secondary vdw-modifier.");
1145 CHECK( ir->vdw_modifier != eintmodNONE);
1148 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT ||
1149 ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1152 "The switch/shift interaction settings are just for compatibility; you will get better "
1153 "performance from applying potential modifiers to your interactions!\n");
1154 warning_note(wi, warn_buf);
1157 if (ir->coulombtype == eelPMESWITCH || ir->coulomb_modifier == eintmodPOTSWITCH)
1159 if (ir->rcoulomb_switch/ir->rcoulomb < 0.9499)
1161 real percentage = 100*(ir->rcoulomb-ir->rcoulomb_switch)/ir->rcoulomb;
1162 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.",
1163 percentage, ir->rcoulomb_switch, ir->rcoulomb, ir->ewald_rtol);
1164 warning(wi, warn_buf);
1168 if (ir->vdwtype == evdwSWITCH || ir->vdw_modifier == eintmodPOTSWITCH)
1170 if (ir->rvdw_switch == 0)
1172 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.");
1173 warning(wi, warn_buf);
1177 if (EEL_FULL(ir->coulombtype))
1179 if (ir->coulombtype == eelPMESWITCH || ir->coulombtype == eelPMEUSER ||
1180 ir->coulombtype == eelPMEUSERSWITCH)
1182 sprintf(err_buf, "With coulombtype = %s, rcoulomb must be <= rlist",
1183 eel_names[ir->coulombtype]);
1184 CHECK(ir->rcoulomb > ir->rlist);
1186 else if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1188 if (ir->coulombtype == eelPME || ir->coulombtype == eelP3M_AD)
1191 "With coulombtype = %s (without modifier), rcoulomb must be equal to rlist,\n"
1192 "or rlistlong if nstcalclr=1. For optimal energy conservation,consider using\n"
1193 "a potential modifier.", eel_names[ir->coulombtype]);
1194 if (ir->nstcalclr == 1)
1196 CHECK(ir->rcoulomb != ir->rlist && ir->rcoulomb != ir->rlistlong);
1200 CHECK(ir->rcoulomb != ir->rlist);
1206 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1208 if (ir->pme_order < 3)
1210 warning_error(wi, "pme-order can not be smaller than 3");
1214 if (ir->nwall == 2 && EEL_FULL(ir->coulombtype))
1216 if (ir->ewald_geometry == eewg3D)
1218 sprintf(warn_buf, "With pbc=%s you should use ewald-geometry=%s",
1219 epbc_names[ir->ePBC], eewg_names[eewg3DC]);
1220 warning(wi, warn_buf);
1222 /* This check avoids extra pbc coding for exclusion corrections */
1223 sprintf(err_buf, "wall-ewald-zfac should be >= 2");
1224 CHECK(ir->wall_ewald_zfac < 2);
1226 if ((ir->ewald_geometry == eewg3DC) && (ir->ePBC != epbcXY) &&
1227 EEL_FULL(ir->coulombtype))
1229 sprintf(warn_buf, "With %s and ewald_geometry = %s you should use pbc = %s",
1230 eel_names[ir->coulombtype], eewg_names[eewg3DC], epbc_names[epbcXY]);
1231 warning(wi, warn_buf);
1233 if ((ir->epsilon_surface != 0) && EEL_FULL(ir->coulombtype))
1235 if (ir->cutoff_scheme == ecutsVERLET)
1237 sprintf(warn_buf, "Since molecules/charge groups are broken using the Verlet scheme, you can not use a dipole correction to the %s electrostatics.",
1238 eel_names[ir->coulombtype]);
1239 warning(wi, warn_buf);
1243 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",
1244 eel_names[ir->coulombtype]);
1245 warning_note(wi, warn_buf);
1249 if (ir_vdw_switched(ir))
1251 sprintf(err_buf, "With switched vdw forces or potentials, rvdw-switch must be < rvdw");
1252 CHECK(ir->rvdw_switch >= ir->rvdw);
1254 if (ir->rvdw_switch < 0.5*ir->rvdw)
1256 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.",
1257 ir->rvdw_switch, ir->rvdw);
1258 warning_note(wi, warn_buf);
1261 else if (ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME)
1263 if (ir->cutoff_scheme == ecutsGROUP && ir->vdw_modifier == eintmodNONE)
1265 sprintf(err_buf, "With vdwtype = %s, rvdw must be >= rlist unless you use a potential modifier", evdw_names[ir->vdwtype]);
1266 CHECK(ir->rlist > ir->rvdw);
1270 if (ir->vdwtype == evdwPME)
1272 if (!(ir->vdw_modifier == eintmodNONE || ir->vdw_modifier == eintmodPOTSHIFT))
1274 sprintf(err_buf, "With vdwtype = %s, the only supported modifiers are %s a\
1276 evdw_names[ir->vdwtype],
1277 eintmod_names[eintmodPOTSHIFT],
1278 eintmod_names[eintmodNONE]);
1282 if (ir->cutoff_scheme == ecutsGROUP)
1284 if (((ir->coulomb_modifier != eintmodNONE && ir->rcoulomb == ir->rlist) ||
1285 (ir->vdw_modifier != eintmodNONE && ir->rvdw == ir->rlist)))
1287 warning_note(wi, "With exact cut-offs, rlist should be "
1288 "larger than rcoulomb and rvdw, so that there "
1289 "is a buffer region for particle motion "
1290 "between neighborsearch steps");
1293 if (ir_coulomb_is_zero_at_cutoff(ir) && ir->rlistlong <= ir->rcoulomb)
1295 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rcoulomb.",
1296 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1297 warning_note(wi, warn_buf);
1299 if (ir_vdw_switched(ir) && (ir->rlistlong <= ir->rvdw))
1301 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rvdw.",
1302 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1303 warning_note(wi, warn_buf);
1307 if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO)
1309 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.");
1312 if (ir->eI == eiLBFGS && (ir->coulombtype == eelCUT || ir->vdwtype == evdwCUT)
1315 warning(wi, "For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
1318 if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0)
1320 warning(wi, "Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
1323 /* ENERGY CONSERVATION */
1324 if (ir_NVE(ir) && ir->cutoff_scheme == ecutsGROUP)
1326 if (!ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > 0 && ir->vdw_modifier == eintmodNONE)
1328 sprintf(warn_buf, "You are using a cut-off for VdW interactions with NVE, for good energy conservation use vdwtype = %s (possibly with DispCorr)",
1329 evdw_names[evdwSHIFT]);
1330 warning_note(wi, warn_buf);
1332 if (!ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > 0)
1334 sprintf(warn_buf, "You are using a cut-off for electrostatics with NVE, for good energy conservation use coulombtype = %s or %s",
1335 eel_names[eelPMESWITCH], eel_names[eelRF_ZERO]);
1336 warning_note(wi, warn_buf);
1340 if (EI_VV(ir->eI) && IR_TWINRANGE(*ir) && ir->nstlist > 1)
1342 sprintf(warn_buf, "Twin-range multiple time stepping does not work with integrator %s.", ei_names[ir->eI]);
1343 warning_error(wi, warn_buf);
1346 /* IMPLICIT SOLVENT */
1347 if (ir->coulombtype == eelGB_NOTUSED)
1349 sprintf(warn_buf, "Invalid option %s for coulombtype",
1350 eel_names[ir->coulombtype]);
1351 warning_error(wi, warn_buf);
1354 if (ir->sa_algorithm == esaSTILL)
1356 sprintf(err_buf, "Still SA algorithm not available yet, use %s or %s instead\n", esa_names[esaAPPROX], esa_names[esaNO]);
1357 CHECK(ir->sa_algorithm == esaSTILL);
1360 if (ir->implicit_solvent == eisGBSA)
1362 sprintf(err_buf, "With GBSA implicit solvent, rgbradii must be equal to rlist.");
1363 CHECK(ir->rgbradii != ir->rlist);
1365 if (ir->coulombtype != eelCUT)
1367 sprintf(err_buf, "With GBSA, coulombtype must be equal to %s\n", eel_names[eelCUT]);
1368 CHECK(ir->coulombtype != eelCUT);
1370 if (ir->vdwtype != evdwCUT)
1372 sprintf(err_buf, "With GBSA, vdw-type must be equal to %s\n", evdw_names[evdwCUT]);
1373 CHECK(ir->vdwtype != evdwCUT);
1375 if (ir->nstgbradii < 1)
1377 sprintf(warn_buf, "Using GBSA with nstgbradii<1, setting nstgbradii=1");
1378 warning_note(wi, warn_buf);
1381 if (ir->sa_algorithm == esaNO)
1383 sprintf(warn_buf, "No SA (non-polar) calculation requested together with GB. Are you sure this is what you want?\n");
1384 warning_note(wi, warn_buf);
1386 if (ir->sa_surface_tension < 0 && ir->sa_algorithm != esaNO)
1388 sprintf(warn_buf, "Value of sa_surface_tension is < 0. Changing it to 2.05016 or 2.25936 kJ/nm^2/mol for Still and HCT/OBC respectively\n");
1389 warning_note(wi, warn_buf);
1391 if (ir->gb_algorithm == egbSTILL)
1393 ir->sa_surface_tension = 0.0049 * CAL2JOULE * 100;
1397 ir->sa_surface_tension = 0.0054 * CAL2JOULE * 100;
1400 if (ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO)
1402 sprintf(err_buf, "Surface tension set to 0 while SA-calculation requested\n");
1403 CHECK(ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO);
1410 if (ir->cutoff_scheme != ecutsGROUP)
1412 warning_error(wi, "AdresS simulation supports only cutoff-scheme=group");
1416 warning_error(wi, "AdresS simulation supports only stochastic dynamics");
1418 if (ir->epc != epcNO)
1420 warning_error(wi, "AdresS simulation does not support pressure coupling");
1422 if (EEL_FULL(ir->coulombtype))
1424 warning_error(wi, "AdresS simulation does not support long-range electrostatics");
1429 /* count the number of text elemets separated by whitespace in a string.
1430 str = the input string
1431 maxptr = the maximum number of allowed elements
1432 ptr = the output array of pointers to the first character of each element
1433 returns: the number of elements. */
1434 int str_nelem(const char *str, int maxptr, char *ptr[])
1439 copy0 = gmx_strdup(str);
1442 while (*copy != '\0')
1446 gmx_fatal(FARGS, "Too many groups on line: '%s' (max is %d)",
1454 while ((*copy != '\0') && !isspace(*copy))
1473 /* interpret a number of doubles from a string and put them in an array,
1474 after allocating space for them.
1475 str = the input string
1476 n = the (pre-allocated) number of doubles read
1477 r = the output array of doubles. */
1478 static void parse_n_real(char *str, int *n, real **r)
1483 *n = str_nelem(str, MAXPTR, ptr);
1486 for (i = 0; i < *n; i++)
1488 (*r)[i] = strtod(ptr[i], NULL);
1492 static void do_fep_params(t_inputrec *ir, char fep_lambda[][STRLEN], char weights[STRLEN])
1495 int i, j, max_n_lambda, nweights, nfep[efptNR];
1496 t_lambda *fep = ir->fepvals;
1497 t_expanded *expand = ir->expandedvals;
1498 real **count_fep_lambdas;
1499 gmx_bool bOneLambda = TRUE;
1501 snew(count_fep_lambdas, efptNR);
1503 /* FEP input processing */
1504 /* first, identify the number of lambda values for each type.
1505 All that are nonzero must have the same number */
1507 for (i = 0; i < efptNR; i++)
1509 parse_n_real(fep_lambda[i], &(nfep[i]), &(count_fep_lambdas[i]));
1512 /* now, determine the number of components. All must be either zero, or equal. */
1515 for (i = 0; i < efptNR; i++)
1517 if (nfep[i] > max_n_lambda)
1519 max_n_lambda = nfep[i]; /* here's a nonzero one. All of them
1520 must have the same number if its not zero.*/
1525 for (i = 0; i < efptNR; i++)
1529 ir->fepvals->separate_dvdl[i] = FALSE;
1531 else if (nfep[i] == max_n_lambda)
1533 if (i != efptTEMPERATURE) /* we treat this differently -- not really a reason to compute the derivative with
1534 respect to the temperature currently */
1536 ir->fepvals->separate_dvdl[i] = TRUE;
1541 gmx_fatal(FARGS, "Number of lambdas (%d) for FEP type %s not equal to number of other types (%d)",
1542 nfep[i], efpt_names[i], max_n_lambda);
1545 /* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
1546 ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
1548 /* the number of lambdas is the number we've read in, which is either zero
1549 or the same for all */
1550 fep->n_lambda = max_n_lambda;
1552 /* allocate space for the array of lambda values */
1553 snew(fep->all_lambda, efptNR);
1554 /* if init_lambda is defined, we need to set lambda */
1555 if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
1557 ir->fepvals->separate_dvdl[efptFEP] = TRUE;
1559 /* otherwise allocate the space for all of the lambdas, and transfer the data */
1560 for (i = 0; i < efptNR; i++)
1562 snew(fep->all_lambda[i], fep->n_lambda);
1563 if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
1566 for (j = 0; j < fep->n_lambda; j++)
1568 fep->all_lambda[i][j] = (double)count_fep_lambdas[i][j];
1570 sfree(count_fep_lambdas[i]);
1573 sfree(count_fep_lambdas);
1575 /* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
1576 bookkeeping -- for now, init_lambda */
1578 if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
1580 for (i = 0; i < fep->n_lambda; i++)
1582 fep->all_lambda[efptFEP][i] = fep->init_lambda;
1586 /* check to see if only a single component lambda is defined, and soft core is defined.
1587 In this case, turn on coulomb soft core */
1589 if (max_n_lambda == 0)
1595 for (i = 0; i < efptNR; i++)
1597 if ((nfep[i] != 0) && (i != efptFEP))
1603 if ((bOneLambda) && (fep->sc_alpha > 0))
1605 fep->bScCoul = TRUE;
1608 /* Fill in the others with the efptFEP if they are not explicitly
1609 specified (i.e. nfep[i] == 0). This means if fep is not defined,
1610 they are all zero. */
1612 for (i = 0; i < efptNR; i++)
1614 if ((nfep[i] == 0) && (i != efptFEP))
1616 for (j = 0; j < fep->n_lambda; j++)
1618 fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
1624 /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
1625 if (fep->sc_r_power == 48)
1627 if (fep->sc_alpha > 0.1)
1629 gmx_fatal(FARGS, "sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004", fep->sc_alpha);
1633 expand = ir->expandedvals;
1634 /* now read in the weights */
1635 parse_n_real(weights, &nweights, &(expand->init_lambda_weights));
1638 snew(expand->init_lambda_weights, fep->n_lambda); /* initialize to zero */
1640 else if (nweights != fep->n_lambda)
1642 gmx_fatal(FARGS, "Number of weights (%d) is not equal to number of lambda values (%d)",
1643 nweights, fep->n_lambda);
1645 if ((expand->nstexpanded < 0) && (ir->efep != efepNO))
1647 expand->nstexpanded = fep->nstdhdl;
1648 /* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
1650 if ((expand->nstexpanded < 0) && ir->bSimTemp)
1652 expand->nstexpanded = 2*(int)(ir->opts.tau_t[0]/ir->delta_t);
1653 /* if you don't specify nstexpanded when doing expanded ensemble simulated tempering, it is set to
1654 2*tau_t just to be careful so it's not to frequent */
1659 static void do_simtemp_params(t_inputrec *ir)
1662 snew(ir->simtempvals->temperatures, ir->fepvals->n_lambda);
1663 GetSimTemps(ir->fepvals->n_lambda, ir->simtempvals, ir->fepvals->all_lambda[efptTEMPERATURE]);
1668 static void do_wall_params(t_inputrec *ir,
1669 char *wall_atomtype, char *wall_density,
1673 char *names[MAXPTR];
1676 opts->wall_atomtype[0] = NULL;
1677 opts->wall_atomtype[1] = NULL;
1679 ir->wall_atomtype[0] = -1;
1680 ir->wall_atomtype[1] = -1;
1681 ir->wall_density[0] = 0;
1682 ir->wall_density[1] = 0;
1686 nstr = str_nelem(wall_atomtype, MAXPTR, names);
1687 if (nstr != ir->nwall)
1689 gmx_fatal(FARGS, "Expected %d elements for wall_atomtype, found %d",
1692 for (i = 0; i < ir->nwall; i++)
1694 opts->wall_atomtype[i] = gmx_strdup(names[i]);
1697 if (ir->wall_type == ewt93 || ir->wall_type == ewt104)
1699 nstr = str_nelem(wall_density, MAXPTR, names);
1700 if (nstr != ir->nwall)
1702 gmx_fatal(FARGS, "Expected %d elements for wall-density, found %d", ir->nwall, nstr);
1704 for (i = 0; i < ir->nwall; i++)
1706 sscanf(names[i], "%lf", &dbl);
1709 gmx_fatal(FARGS, "wall-density[%d] = %f\n", i, dbl);
1711 ir->wall_density[i] = dbl;
1717 static void add_wall_energrps(gmx_groups_t *groups, int nwall, t_symtab *symtab)
1725 srenew(groups->grpname, groups->ngrpname+nwall);
1726 grps = &(groups->grps[egcENER]);
1727 srenew(grps->nm_ind, grps->nr+nwall);
1728 for (i = 0; i < nwall; i++)
1730 sprintf(str, "wall%d", i);
1731 groups->grpname[groups->ngrpname] = put_symtab(symtab, str);
1732 grps->nm_ind[grps->nr++] = groups->ngrpname++;
1737 void read_expandedparams(int *ninp_p, t_inpfile **inp_p,
1738 t_expanded *expand, warninp_t wi)
1740 int ninp, nerror = 0;
1746 /* read expanded ensemble parameters */
1747 CCTYPE ("expanded ensemble variables");
1748 ITYPE ("nstexpanded", expand->nstexpanded, -1);
1749 EETYPE("lmc-stats", expand->elamstats, elamstats_names);
1750 EETYPE("lmc-move", expand->elmcmove, elmcmove_names);
1751 EETYPE("lmc-weights-equil", expand->elmceq, elmceq_names);
1752 ITYPE ("weight-equil-number-all-lambda", expand->equil_n_at_lam, -1);
1753 ITYPE ("weight-equil-number-samples", expand->equil_samples, -1);
1754 ITYPE ("weight-equil-number-steps", expand->equil_steps, -1);
1755 RTYPE ("weight-equil-wl-delta", expand->equil_wl_delta, -1);
1756 RTYPE ("weight-equil-count-ratio", expand->equil_ratio, -1);
1757 CCTYPE("Seed for Monte Carlo in lambda space");
1758 ITYPE ("lmc-seed", expand->lmc_seed, -1);
1759 RTYPE ("mc-temperature", expand->mc_temp, -1);
1760 ITYPE ("lmc-repeats", expand->lmc_repeats, 1);
1761 ITYPE ("lmc-gibbsdelta", expand->gibbsdeltalam, -1);
1762 ITYPE ("lmc-forced-nstart", expand->lmc_forced_nstart, 0);
1763 EETYPE("symmetrized-transition-matrix", expand->bSymmetrizedTMatrix, yesno_names);
1764 ITYPE("nst-transition-matrix", expand->nstTij, -1);
1765 ITYPE ("mininum-var-min", expand->minvarmin, 100); /*default is reasonable */
1766 ITYPE ("weight-c-range", expand->c_range, 0); /* default is just C=0 */
1767 RTYPE ("wl-scale", expand->wl_scale, 0.8);
1768 RTYPE ("wl-ratio", expand->wl_ratio, 0.8);
1769 RTYPE ("init-wl-delta", expand->init_wl_delta, 1.0);
1770 EETYPE("wl-oneovert", expand->bWLoneovert, yesno_names);
1778 void get_ir(const char *mdparin, const char *mdparout,
1779 t_inputrec *ir, t_gromppopts *opts,
1783 double dumdub[2][6];
1787 char warn_buf[STRLEN];
1788 t_lambda *fep = ir->fepvals;
1789 t_expanded *expand = ir->expandedvals;
1791 init_inputrec_strings();
1792 inp = read_inpfile(mdparin, &ninp, wi);
1794 snew(dumstr[0], STRLEN);
1795 snew(dumstr[1], STRLEN);
1797 if (-1 == search_einp(ninp, inp, "cutoff-scheme"))
1800 "%s did not specify a value for the .mdp option "
1801 "\"cutoff-scheme\". Probably it was first intended for use "
1802 "with GROMACS before 4.6. In 4.6, the Verlet scheme was "
1803 "introduced, but the group scheme was still the default. "
1804 "The default is now the Verlet scheme, so you will observe "
1805 "different behaviour.", mdparin);
1806 warning_note(wi, warn_buf);
1809 /* ignore the following deprecated commands */
1812 REM_TYPE("domain-decomposition");
1813 REM_TYPE("andersen-seed");
1815 REM_TYPE("dihre-fc");
1816 REM_TYPE("dihre-tau");
1817 REM_TYPE("nstdihreout");
1818 REM_TYPE("nstcheckpoint");
1819 REM_TYPE("optimize-fft");
1821 /* replace the following commands with the clearer new versions*/
1822 REPL_TYPE("unconstrained-start", "continuation");
1823 REPL_TYPE("foreign-lambda", "fep-lambdas");
1824 REPL_TYPE("verlet-buffer-drift", "verlet-buffer-tolerance");
1825 REPL_TYPE("nstxtcout", "nstxout-compressed");
1826 REPL_TYPE("xtc-grps", "compressed-x-grps");
1827 REPL_TYPE("xtc-precision", "compressed-x-precision");
1829 CCTYPE ("VARIOUS PREPROCESSING OPTIONS");
1830 CTYPE ("Preprocessor information: use cpp syntax.");
1831 CTYPE ("e.g.: -I/home/joe/doe -I/home/mary/roe");
1832 STYPE ("include", opts->include, NULL);
1833 CTYPE ("e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)");
1834 STYPE ("define", opts->define, NULL);
1836 CCTYPE ("RUN CONTROL PARAMETERS");
1837 EETYPE("integrator", ir->eI, ei_names);
1838 CTYPE ("Start time and timestep in ps");
1839 RTYPE ("tinit", ir->init_t, 0.0);
1840 RTYPE ("dt", ir->delta_t, 0.001);
1841 STEPTYPE ("nsteps", ir->nsteps, 0);
1842 CTYPE ("For exact run continuation or redoing part of a run");
1843 STEPTYPE ("init-step", ir->init_step, 0);
1844 CTYPE ("Part index is updated automatically on checkpointing (keeps files separate)");
1845 ITYPE ("simulation-part", ir->simulation_part, 1);
1846 CTYPE ("mode for center of mass motion removal");
1847 EETYPE("comm-mode", ir->comm_mode, ecm_names);
1848 CTYPE ("number of steps for center of mass motion removal");
1849 ITYPE ("nstcomm", ir->nstcomm, 100);
1850 CTYPE ("group(s) for center of mass motion removal");
1851 STYPE ("comm-grps", is->vcm, NULL);
1853 CCTYPE ("LANGEVIN DYNAMICS OPTIONS");
1854 CTYPE ("Friction coefficient (amu/ps) and random seed");
1855 RTYPE ("bd-fric", ir->bd_fric, 0.0);
1856 STEPTYPE ("ld-seed", ir->ld_seed, -1);
1859 CCTYPE ("ENERGY MINIMIZATION OPTIONS");
1860 CTYPE ("Force tolerance and initial step-size");
1861 RTYPE ("emtol", ir->em_tol, 10.0);
1862 RTYPE ("emstep", ir->em_stepsize, 0.01);
1863 CTYPE ("Max number of iterations in relax-shells");
1864 ITYPE ("niter", ir->niter, 20);
1865 CTYPE ("Step size (ps^2) for minimization of flexible constraints");
1866 RTYPE ("fcstep", ir->fc_stepsize, 0);
1867 CTYPE ("Frequency of steepest descents steps when doing CG");
1868 ITYPE ("nstcgsteep", ir->nstcgsteep, 1000);
1869 ITYPE ("nbfgscorr", ir->nbfgscorr, 10);
1871 CCTYPE ("TEST PARTICLE INSERTION OPTIONS");
1872 RTYPE ("rtpi", ir->rtpi, 0.05);
1874 /* Output options */
1875 CCTYPE ("OUTPUT CONTROL OPTIONS");
1876 CTYPE ("Output frequency for coords (x), velocities (v) and forces (f)");
1877 ITYPE ("nstxout", ir->nstxout, 0);
1878 ITYPE ("nstvout", ir->nstvout, 0);
1879 ITYPE ("nstfout", ir->nstfout, 0);
1880 CTYPE ("Output frequency for energies to log file and energy file");
1881 ITYPE ("nstlog", ir->nstlog, 1000);
1882 ITYPE ("nstcalcenergy", ir->nstcalcenergy, 100);
1883 ITYPE ("nstenergy", ir->nstenergy, 1000);
1884 CTYPE ("Output frequency and precision for .xtc file");
1885 ITYPE ("nstxout-compressed", ir->nstxout_compressed, 0);
1886 RTYPE ("compressed-x-precision", ir->x_compression_precision, 1000.0);
1887 CTYPE ("This selects the subset of atoms for the compressed");
1888 CTYPE ("trajectory file. You can select multiple groups. By");
1889 CTYPE ("default, all atoms will be written.");
1890 STYPE ("compressed-x-grps", is->x_compressed_groups, NULL);
1891 CTYPE ("Selection of energy groups");
1892 STYPE ("energygrps", is->energy, NULL);
1894 /* Neighbor searching */
1895 CCTYPE ("NEIGHBORSEARCHING PARAMETERS");
1896 CTYPE ("cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)");
1897 EETYPE("cutoff-scheme", ir->cutoff_scheme, ecutscheme_names);
1898 CTYPE ("nblist update frequency");
1899 ITYPE ("nstlist", ir->nstlist, 10);
1900 CTYPE ("ns algorithm (simple or grid)");
1901 EETYPE("ns-type", ir->ns_type, ens_names);
1902 CTYPE ("Periodic boundary conditions: xyz, no, xy");
1903 EETYPE("pbc", ir->ePBC, epbc_names);
1904 EETYPE("periodic-molecules", ir->bPeriodicMols, yesno_names);
1905 CTYPE ("Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,");
1906 CTYPE ("a value of -1 means: use rlist");
1907 RTYPE("verlet-buffer-tolerance", ir->verletbuf_tol, 0.005);
1908 CTYPE ("nblist cut-off");
1909 RTYPE ("rlist", ir->rlist, 1.0);
1910 CTYPE ("long-range cut-off for switched potentials");
1911 RTYPE ("rlistlong", ir->rlistlong, -1);
1912 ITYPE ("nstcalclr", ir->nstcalclr, -1);
1914 /* Electrostatics */
1915 CCTYPE ("OPTIONS FOR ELECTROSTATICS AND VDW");
1916 CTYPE ("Method for doing electrostatics");
1917 EETYPE("coulombtype", ir->coulombtype, eel_names);
1918 EETYPE("coulomb-modifier", ir->coulomb_modifier, eintmod_names);
1919 CTYPE ("cut-off lengths");
1920 RTYPE ("rcoulomb-switch", ir->rcoulomb_switch, 0.0);
1921 RTYPE ("rcoulomb", ir->rcoulomb, 1.0);
1922 CTYPE ("Relative dielectric constant for the medium and the reaction field");
1923 RTYPE ("epsilon-r", ir->epsilon_r, 1.0);
1924 RTYPE ("epsilon-rf", ir->epsilon_rf, 0.0);
1925 CTYPE ("Method for doing Van der Waals");
1926 EETYPE("vdw-type", ir->vdwtype, evdw_names);
1927 EETYPE("vdw-modifier", ir->vdw_modifier, eintmod_names);
1928 CTYPE ("cut-off lengths");
1929 RTYPE ("rvdw-switch", ir->rvdw_switch, 0.0);
1930 RTYPE ("rvdw", ir->rvdw, 1.0);
1931 CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
1932 EETYPE("DispCorr", ir->eDispCorr, edispc_names);
1933 CTYPE ("Extension of the potential lookup tables beyond the cut-off");
1934 RTYPE ("table-extension", ir->tabext, 1.0);
1935 CTYPE ("Separate tables between energy group pairs");
1936 STYPE ("energygrp-table", is->egptable, NULL);
1937 CTYPE ("Spacing for the PME/PPPM FFT grid");
1938 RTYPE ("fourierspacing", ir->fourier_spacing, 0.12);
1939 CTYPE ("FFT grid size, when a value is 0 fourierspacing will be used");
1940 ITYPE ("fourier-nx", ir->nkx, 0);
1941 ITYPE ("fourier-ny", ir->nky, 0);
1942 ITYPE ("fourier-nz", ir->nkz, 0);
1943 CTYPE ("EWALD/PME/PPPM parameters");
1944 ITYPE ("pme-order", ir->pme_order, 4);
1945 RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
1946 RTYPE ("ewald-rtol-lj", ir->ewald_rtol_lj, 0.001);
1947 EETYPE("lj-pme-comb-rule", ir->ljpme_combination_rule, eljpme_names);
1948 EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
1949 RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
1951 CCTYPE("IMPLICIT SOLVENT ALGORITHM");
1952 EETYPE("implicit-solvent", ir->implicit_solvent, eis_names);
1954 CCTYPE ("GENERALIZED BORN ELECTROSTATICS");
1955 CTYPE ("Algorithm for calculating Born radii");
1956 EETYPE("gb-algorithm", ir->gb_algorithm, egb_names);
1957 CTYPE ("Frequency of calculating the Born radii inside rlist");
1958 ITYPE ("nstgbradii", ir->nstgbradii, 1);
1959 CTYPE ("Cutoff for Born radii calculation; the contribution from atoms");
1960 CTYPE ("between rlist and rgbradii is updated every nstlist steps");
1961 RTYPE ("rgbradii", ir->rgbradii, 1.0);
1962 CTYPE ("Dielectric coefficient of the implicit solvent");
1963 RTYPE ("gb-epsilon-solvent", ir->gb_epsilon_solvent, 80.0);
1964 CTYPE ("Salt concentration in M for Generalized Born models");
1965 RTYPE ("gb-saltconc", ir->gb_saltconc, 0.0);
1966 CTYPE ("Scaling factors used in the OBC GB model. Default values are OBC(II)");
1967 RTYPE ("gb-obc-alpha", ir->gb_obc_alpha, 1.0);
1968 RTYPE ("gb-obc-beta", ir->gb_obc_beta, 0.8);
1969 RTYPE ("gb-obc-gamma", ir->gb_obc_gamma, 4.85);
1970 RTYPE ("gb-dielectric-offset", ir->gb_dielectric_offset, 0.009);
1971 EETYPE("sa-algorithm", ir->sa_algorithm, esa_names);
1972 CTYPE ("Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA");
1973 CTYPE ("The value -1 will set default value for Still/HCT/OBC GB-models.");
1974 RTYPE ("sa-surface-tension", ir->sa_surface_tension, -1);
1976 /* Coupling stuff */
1977 CCTYPE ("OPTIONS FOR WEAK COUPLING ALGORITHMS");
1978 CTYPE ("Temperature coupling");
1979 EETYPE("tcoupl", ir->etc, etcoupl_names);
1980 ITYPE ("nsttcouple", ir->nsttcouple, -1);
1981 ITYPE("nh-chain-length", ir->opts.nhchainlength, 10);
1982 EETYPE("print-nose-hoover-chain-variables", ir->bPrintNHChains, yesno_names);
1983 CTYPE ("Groups to couple separately");
1984 STYPE ("tc-grps", is->tcgrps, NULL);
1985 CTYPE ("Time constant (ps) and reference temperature (K)");
1986 STYPE ("tau-t", is->tau_t, NULL);
1987 STYPE ("ref-t", is->ref_t, NULL);
1988 CTYPE ("pressure coupling");
1989 EETYPE("pcoupl", ir->epc, epcoupl_names);
1990 EETYPE("pcoupltype", ir->epct, epcoupltype_names);
1991 ITYPE ("nstpcouple", ir->nstpcouple, -1);
1992 CTYPE ("Time constant (ps), compressibility (1/bar) and reference P (bar)");
1993 RTYPE ("tau-p", ir->tau_p, 1.0);
1994 STYPE ("compressibility", dumstr[0], NULL);
1995 STYPE ("ref-p", dumstr[1], NULL);
1996 CTYPE ("Scaling of reference coordinates, No, All or COM");
1997 EETYPE ("refcoord-scaling", ir->refcoord_scaling, erefscaling_names);
2000 CCTYPE ("OPTIONS FOR QMMM calculations");
2001 EETYPE("QMMM", ir->bQMMM, yesno_names);
2002 CTYPE ("Groups treated Quantum Mechanically");
2003 STYPE ("QMMM-grps", is->QMMM, NULL);
2004 CTYPE ("QM method");
2005 STYPE("QMmethod", is->QMmethod, NULL);
2006 CTYPE ("QMMM scheme");
2007 EETYPE("QMMMscheme", ir->QMMMscheme, eQMMMscheme_names);
2008 CTYPE ("QM basisset");
2009 STYPE("QMbasis", is->QMbasis, NULL);
2010 CTYPE ("QM charge");
2011 STYPE ("QMcharge", is->QMcharge, NULL);
2012 CTYPE ("QM multiplicity");
2013 STYPE ("QMmult", is->QMmult, NULL);
2014 CTYPE ("Surface Hopping");
2015 STYPE ("SH", is->bSH, NULL);
2016 CTYPE ("CAS space options");
2017 STYPE ("CASorbitals", is->CASorbitals, NULL);
2018 STYPE ("CASelectrons", is->CASelectrons, NULL);
2019 STYPE ("SAon", is->SAon, NULL);
2020 STYPE ("SAoff", is->SAoff, NULL);
2021 STYPE ("SAsteps", is->SAsteps, NULL);
2022 CTYPE ("Scale factor for MM charges");
2023 RTYPE ("MMChargeScaleFactor", ir->scalefactor, 1.0);
2024 CTYPE ("Optimization of QM subsystem");
2025 STYPE ("bOPT", is->bOPT, NULL);
2026 STYPE ("bTS", is->bTS, NULL);
2028 /* Simulated annealing */
2029 CCTYPE("SIMULATED ANNEALING");
2030 CTYPE ("Type of annealing for each temperature group (no/single/periodic)");
2031 STYPE ("annealing", is->anneal, NULL);
2032 CTYPE ("Number of time points to use for specifying annealing in each group");
2033 STYPE ("annealing-npoints", is->anneal_npoints, NULL);
2034 CTYPE ("List of times at the annealing points for each group");
2035 STYPE ("annealing-time", is->anneal_time, NULL);
2036 CTYPE ("Temp. at each annealing point, for each group.");
2037 STYPE ("annealing-temp", is->anneal_temp, NULL);
2040 CCTYPE ("GENERATE VELOCITIES FOR STARTUP RUN");
2041 EETYPE("gen-vel", opts->bGenVel, yesno_names);
2042 RTYPE ("gen-temp", opts->tempi, 300.0);
2043 ITYPE ("gen-seed", opts->seed, -1);
2046 CCTYPE ("OPTIONS FOR BONDS");
2047 EETYPE("constraints", opts->nshake, constraints);
2048 CTYPE ("Type of constraint algorithm");
2049 EETYPE("constraint-algorithm", ir->eConstrAlg, econstr_names);
2050 CTYPE ("Do not constrain the start configuration");
2051 EETYPE("continuation", ir->bContinuation, yesno_names);
2052 CTYPE ("Use successive overrelaxation to reduce the number of shake iterations");
2053 EETYPE("Shake-SOR", ir->bShakeSOR, yesno_names);
2054 CTYPE ("Relative tolerance of shake");
2055 RTYPE ("shake-tol", ir->shake_tol, 0.0001);
2056 CTYPE ("Highest order in the expansion of the constraint coupling matrix");
2057 ITYPE ("lincs-order", ir->nProjOrder, 4);
2058 CTYPE ("Number of iterations in the final step of LINCS. 1 is fine for");
2059 CTYPE ("normal simulations, but use 2 to conserve energy in NVE runs.");
2060 CTYPE ("For energy minimization with constraints it should be 4 to 8.");
2061 ITYPE ("lincs-iter", ir->nLincsIter, 1);
2062 CTYPE ("Lincs will write a warning to the stderr if in one step a bond");
2063 CTYPE ("rotates over more degrees than");
2064 RTYPE ("lincs-warnangle", ir->LincsWarnAngle, 30.0);
2065 CTYPE ("Convert harmonic bonds to morse potentials");
2066 EETYPE("morse", opts->bMorse, yesno_names);
2068 /* Energy group exclusions */
2069 CCTYPE ("ENERGY GROUP EXCLUSIONS");
2070 CTYPE ("Pairs of energy groups for which all non-bonded interactions are excluded");
2071 STYPE ("energygrp-excl", is->egpexcl, NULL);
2075 CTYPE ("Number of walls, type, atom types, densities and box-z scale factor for Ewald");
2076 ITYPE ("nwall", ir->nwall, 0);
2077 EETYPE("wall-type", ir->wall_type, ewt_names);
2078 RTYPE ("wall-r-linpot", ir->wall_r_linpot, -1);
2079 STYPE ("wall-atomtype", is->wall_atomtype, NULL);
2080 STYPE ("wall-density", is->wall_density, NULL);
2081 RTYPE ("wall-ewald-zfac", ir->wall_ewald_zfac, 3);
2084 CCTYPE("COM PULLING");
2085 EETYPE("pull", ir->bPull, yesno_names);
2089 is->pull_grp = read_pullparams(&ninp, &inp, ir->pull, wi);
2092 /* Enforced rotation */
2093 CCTYPE("ENFORCED ROTATION");
2094 CTYPE("Enforced rotation: No or Yes");
2095 EETYPE("rotation", ir->bRot, yesno_names);
2099 is->rot_grp = read_rotparams(&ninp, &inp, ir->rot, wi);
2102 /* Interactive MD */
2104 CCTYPE("Group to display and/or manipulate in interactive MD session");
2105 STYPE ("IMD-group", is->imd_grp, NULL);
2106 if (is->imd_grp[0] != '\0')
2113 CCTYPE("NMR refinement stuff");
2114 CTYPE ("Distance restraints type: No, Simple or Ensemble");
2115 EETYPE("disre", ir->eDisre, edisre_names);
2116 CTYPE ("Force weighting of pairs in one distance restraint: Conservative or Equal");
2117 EETYPE("disre-weighting", ir->eDisreWeighting, edisreweighting_names);
2118 CTYPE ("Use sqrt of the time averaged times the instantaneous violation");
2119 EETYPE("disre-mixed", ir->bDisreMixed, yesno_names);
2120 RTYPE ("disre-fc", ir->dr_fc, 1000.0);
2121 RTYPE ("disre-tau", ir->dr_tau, 0.0);
2122 CTYPE ("Output frequency for pair distances to energy file");
2123 ITYPE ("nstdisreout", ir->nstdisreout, 100);
2124 CTYPE ("Orientation restraints: No or Yes");
2125 EETYPE("orire", opts->bOrire, yesno_names);
2126 CTYPE ("Orientation restraints force constant and tau for time averaging");
2127 RTYPE ("orire-fc", ir->orires_fc, 0.0);
2128 RTYPE ("orire-tau", ir->orires_tau, 0.0);
2129 STYPE ("orire-fitgrp", is->orirefitgrp, NULL);
2130 CTYPE ("Output frequency for trace(SD) and S to energy file");
2131 ITYPE ("nstorireout", ir->nstorireout, 100);
2133 /* free energy variables */
2134 CCTYPE ("Free energy variables");
2135 EETYPE("free-energy", ir->efep, efep_names);
2136 STYPE ("couple-moltype", is->couple_moltype, NULL);
2137 EETYPE("couple-lambda0", opts->couple_lam0, couple_lam);
2138 EETYPE("couple-lambda1", opts->couple_lam1, couple_lam);
2139 EETYPE("couple-intramol", opts->bCoupleIntra, yesno_names);
2141 RTYPE ("init-lambda", fep->init_lambda, -1); /* start with -1 so
2143 it was not entered */
2144 ITYPE ("init-lambda-state", fep->init_fep_state, -1);
2145 RTYPE ("delta-lambda", fep->delta_lambda, 0.0);
2146 ITYPE ("nstdhdl", fep->nstdhdl, 50);
2147 STYPE ("fep-lambdas", is->fep_lambda[efptFEP], NULL);
2148 STYPE ("mass-lambdas", is->fep_lambda[efptMASS], NULL);
2149 STYPE ("coul-lambdas", is->fep_lambda[efptCOUL], NULL);
2150 STYPE ("vdw-lambdas", is->fep_lambda[efptVDW], NULL);
2151 STYPE ("bonded-lambdas", is->fep_lambda[efptBONDED], NULL);
2152 STYPE ("restraint-lambdas", is->fep_lambda[efptRESTRAINT], NULL);
2153 STYPE ("temperature-lambdas", is->fep_lambda[efptTEMPERATURE], NULL);
2154 ITYPE ("calc-lambda-neighbors", fep->lambda_neighbors, 1);
2155 STYPE ("init-lambda-weights", is->lambda_weights, NULL);
2156 EETYPE("dhdl-print-energy", fep->edHdLPrintEnergy, edHdLPrintEnergy_names);
2157 RTYPE ("sc-alpha", fep->sc_alpha, 0.0);
2158 ITYPE ("sc-power", fep->sc_power, 1);
2159 RTYPE ("sc-r-power", fep->sc_r_power, 6.0);
2160 RTYPE ("sc-sigma", fep->sc_sigma, 0.3);
2161 EETYPE("sc-coul", fep->bScCoul, yesno_names);
2162 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2163 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2164 EETYPE("separate-dhdl-file", fep->separate_dhdl_file,
2165 separate_dhdl_file_names);
2166 EETYPE("dhdl-derivatives", fep->dhdl_derivatives, dhdl_derivatives_names);
2167 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2168 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2170 /* Non-equilibrium MD stuff */
2171 CCTYPE("Non-equilibrium MD stuff");
2172 STYPE ("acc-grps", is->accgrps, NULL);
2173 STYPE ("accelerate", is->acc, NULL);
2174 STYPE ("freezegrps", is->freeze, NULL);
2175 STYPE ("freezedim", is->frdim, NULL);
2176 RTYPE ("cos-acceleration", ir->cos_accel, 0);
2177 STYPE ("deform", is->deform, NULL);
2179 /* simulated tempering variables */
2180 CCTYPE("simulated tempering variables");
2181 EETYPE("simulated-tempering", ir->bSimTemp, yesno_names);
2182 EETYPE("simulated-tempering-scaling", ir->simtempvals->eSimTempScale, esimtemp_names);
2183 RTYPE("sim-temp-low", ir->simtempvals->simtemp_low, 300.0);
2184 RTYPE("sim-temp-high", ir->simtempvals->simtemp_high, 300.0);
2186 /* expanded ensemble variables */
2187 if (ir->efep == efepEXPANDED || ir->bSimTemp)
2189 read_expandedparams(&ninp, &inp, expand, wi);
2192 /* Electric fields */
2193 CCTYPE("Electric fields");
2194 CTYPE ("Format is number of terms (int) and for all terms an amplitude (real)");
2195 CTYPE ("and a phase angle (real)");
2196 STYPE ("E-x", is->efield_x, NULL);
2197 STYPE ("E-xt", is->efield_xt, NULL);
2198 STYPE ("E-y", is->efield_y, NULL);
2199 STYPE ("E-yt", is->efield_yt, NULL);
2200 STYPE ("E-z", is->efield_z, NULL);
2201 STYPE ("E-zt", is->efield_zt, NULL);
2203 CCTYPE("Ion/water position swapping for computational electrophysiology setups");
2204 CTYPE("Swap positions along direction: no, X, Y, Z");
2205 EETYPE("swapcoords", ir->eSwapCoords, eSwapTypes_names);
2206 if (ir->eSwapCoords != eswapNO)
2209 CTYPE("Swap attempt frequency");
2210 ITYPE("swap-frequency", ir->swap->nstswap, 1);
2211 CTYPE("Two index groups that contain the compartment-partitioning atoms");
2212 STYPE("split-group0", splitgrp0, NULL);
2213 STYPE("split-group1", splitgrp1, NULL);
2214 CTYPE("Use center of mass of split groups (yes/no), otherwise center of geometry is used");
2215 EETYPE("massw-split0", ir->swap->massw_split[0], yesno_names);
2216 EETYPE("massw-split1", ir->swap->massw_split[1], yesno_names);
2218 CTYPE("Group name of ions that can be exchanged with solvent molecules");
2219 STYPE("swap-group", swapgrp, NULL);
2220 CTYPE("Group name of solvent molecules");
2221 STYPE("solvent-group", solgrp, NULL);
2223 CTYPE("Split cylinder: radius, upper and lower extension (nm) (this will define the channels)");
2224 CTYPE("Note that the split cylinder settings do not have an influence on the swapping protocol,");
2225 CTYPE("however, if correctly defined, the ion permeation events are counted per channel");
2226 RTYPE("cyl0-r", ir->swap->cyl0r, 2.0);
2227 RTYPE("cyl0-up", ir->swap->cyl0u, 1.0);
2228 RTYPE("cyl0-down", ir->swap->cyl0l, 1.0);
2229 RTYPE("cyl1-r", ir->swap->cyl1r, 2.0);
2230 RTYPE("cyl1-up", ir->swap->cyl1u, 1.0);
2231 RTYPE("cyl1-down", ir->swap->cyl1l, 1.0);
2233 CTYPE("Average the number of ions per compartment over these many swap attempt steps");
2234 ITYPE("coupl-steps", ir->swap->nAverage, 10);
2235 CTYPE("Requested number of anions and cations for each of the two compartments");
2236 CTYPE("-1 means fix the numbers as found in time step 0");
2237 ITYPE("anionsA", ir->swap->nanions[0], -1);
2238 ITYPE("cationsA", ir->swap->ncations[0], -1);
2239 ITYPE("anionsB", ir->swap->nanions[1], -1);
2240 ITYPE("cationsB", ir->swap->ncations[1], -1);
2241 CTYPE("Start to swap ions if threshold difference to requested count is reached");
2242 RTYPE("threshold", ir->swap->threshold, 1.0);
2245 /* AdResS defined thingies */
2246 CCTYPE ("AdResS parameters");
2247 EETYPE("adress", ir->bAdress, yesno_names);
2250 snew(ir->adress, 1);
2251 read_adressparams(&ninp, &inp, ir->adress, wi);
2254 /* User defined thingies */
2255 CCTYPE ("User defined thingies");
2256 STYPE ("user1-grps", is->user1, NULL);
2257 STYPE ("user2-grps", is->user2, NULL);
2258 ITYPE ("userint1", ir->userint1, 0);
2259 ITYPE ("userint2", ir->userint2, 0);
2260 ITYPE ("userint3", ir->userint3, 0);
2261 ITYPE ("userint4", ir->userint4, 0);
2262 RTYPE ("userreal1", ir->userreal1, 0);
2263 RTYPE ("userreal2", ir->userreal2, 0);
2264 RTYPE ("userreal3", ir->userreal3, 0);
2265 RTYPE ("userreal4", ir->userreal4, 0);
2268 write_inpfile(mdparout, ninp, inp, FALSE, wi);
2269 for (i = 0; (i < ninp); i++)
2272 sfree(inp[i].value);
2276 /* Process options if necessary */
2277 for (m = 0; m < 2; m++)
2279 for (i = 0; i < 2*DIM; i++)
2288 if (sscanf(dumstr[m], "%lf", &(dumdub[m][XX])) != 1)
2290 warning_error(wi, "Pressure coupling not enough values (I need 1)");
2292 dumdub[m][YY] = dumdub[m][ZZ] = dumdub[m][XX];
2294 case epctSEMIISOTROPIC:
2295 case epctSURFACETENSION:
2296 if (sscanf(dumstr[m], "%lf%lf",
2297 &(dumdub[m][XX]), &(dumdub[m][ZZ])) != 2)
2299 warning_error(wi, "Pressure coupling not enough values (I need 2)");
2301 dumdub[m][YY] = dumdub[m][XX];
2303 case epctANISOTROPIC:
2304 if (sscanf(dumstr[m], "%lf%lf%lf%lf%lf%lf",
2305 &(dumdub[m][XX]), &(dumdub[m][YY]), &(dumdub[m][ZZ]),
2306 &(dumdub[m][3]), &(dumdub[m][4]), &(dumdub[m][5])) != 6)
2308 warning_error(wi, "Pressure coupling not enough values (I need 6)");
2312 gmx_fatal(FARGS, "Pressure coupling type %s not implemented yet",
2313 epcoupltype_names[ir->epct]);
2317 clear_mat(ir->ref_p);
2318 clear_mat(ir->compress);
2319 for (i = 0; i < DIM; i++)
2321 ir->ref_p[i][i] = dumdub[1][i];
2322 ir->compress[i][i] = dumdub[0][i];
2324 if (ir->epct == epctANISOTROPIC)
2326 ir->ref_p[XX][YY] = dumdub[1][3];
2327 ir->ref_p[XX][ZZ] = dumdub[1][4];
2328 ir->ref_p[YY][ZZ] = dumdub[1][5];
2329 if (ir->ref_p[XX][YY] != 0 && ir->ref_p[XX][ZZ] != 0 && ir->ref_p[YY][ZZ] != 0)
2331 warning(wi, "All off-diagonal reference pressures are non-zero. Are you sure you want to apply a threefold shear stress?\n");
2333 ir->compress[XX][YY] = dumdub[0][3];
2334 ir->compress[XX][ZZ] = dumdub[0][4];
2335 ir->compress[YY][ZZ] = dumdub[0][5];
2336 for (i = 0; i < DIM; i++)
2338 for (m = 0; m < i; m++)
2340 ir->ref_p[i][m] = ir->ref_p[m][i];
2341 ir->compress[i][m] = ir->compress[m][i];
2346 if (ir->comm_mode == ecmNO)
2351 opts->couple_moltype = NULL;
2352 if (strlen(is->couple_moltype) > 0)
2354 if (ir->efep != efepNO)
2356 opts->couple_moltype = gmx_strdup(is->couple_moltype);
2357 if (opts->couple_lam0 == opts->couple_lam1)
2359 warning(wi, "The lambda=0 and lambda=1 states for coupling are identical");
2361 if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE ||
2362 opts->couple_lam1 == ecouplamNONE))
2364 warning(wi, "For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used");
2369 warning_note(wi, "Free energy is turned off, so we will not decouple the molecule listed in your input.");
2372 /* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
2373 if (ir->efep != efepNO)
2375 if (fep->delta_lambda > 0)
2377 ir->efep = efepSLOWGROWTH;
2381 if (fep->edHdLPrintEnergy == edHdLPrintEnergyYES)
2383 fep->edHdLPrintEnergy = edHdLPrintEnergyTOTAL;
2384 warning_note(wi, "Old option for dhdl-print-energy given: "
2385 "changing \"yes\" to \"total\"\n");
2388 if (ir->bSimTemp && (fep->edHdLPrintEnergy == edHdLPrintEnergyNO))
2390 /* always print out the energy to dhdl if we are doing
2391 expanded ensemble, since we need the total energy for
2392 analysis if the temperature is changing. In some
2393 conditions one may only want the potential energy, so
2394 we will allow that if the appropriate mdp setting has
2395 been enabled. Otherwise, total it is:
2397 fep->edHdLPrintEnergy = edHdLPrintEnergyTOTAL;
2400 if ((ir->efep != efepNO) || ir->bSimTemp)
2402 ir->bExpanded = FALSE;
2403 if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
2405 ir->bExpanded = TRUE;
2407 do_fep_params(ir, is->fep_lambda, is->lambda_weights);
2408 if (ir->bSimTemp) /* done after fep params */
2410 do_simtemp_params(ir);
2413 /* Because sc-coul (=FALSE by default) only acts on the lambda state
2414 * setup and not on the old way of specifying the free-energy setup,
2415 * we should check for using soft-core when not needed, since that
2416 * can complicate the sampling significantly.
2417 * Note that we only check for the automated coupling setup.
2418 * If the (advanced) user does FEP through manual topology changes,
2419 * this check will not be triggered.
2421 if (ir->efep != efepNO && ir->fepvals->n_lambda == 0 &&
2422 ir->fepvals->sc_alpha != 0 &&
2423 ((opts->couple_lam0 == ecouplamVDW && opts->couple_lam0 == ecouplamVDWQ) ||
2424 (opts->couple_lam1 == ecouplamVDWQ && opts->couple_lam1 == ecouplamVDW)))
2426 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.");
2431 ir->fepvals->n_lambda = 0;
2434 /* WALL PARAMETERS */
2436 do_wall_params(ir, is->wall_atomtype, is->wall_density, opts);
2438 /* ORIENTATION RESTRAINT PARAMETERS */
2440 if (opts->bOrire && str_nelem(is->orirefitgrp, MAXPTR, NULL) != 1)
2442 warning_error(wi, "ERROR: Need one orientation restraint fit group\n");
2445 /* DEFORMATION PARAMETERS */
2447 clear_mat(ir->deform);
2448 for (i = 0; i < 6; i++)
2452 m = sscanf(is->deform, "%lf %lf %lf %lf %lf %lf",
2453 &(dumdub[0][0]), &(dumdub[0][1]), &(dumdub[0][2]),
2454 &(dumdub[0][3]), &(dumdub[0][4]), &(dumdub[0][5]));
2455 for (i = 0; i < 3; i++)
2457 ir->deform[i][i] = dumdub[0][i];
2459 ir->deform[YY][XX] = dumdub[0][3];
2460 ir->deform[ZZ][XX] = dumdub[0][4];
2461 ir->deform[ZZ][YY] = dumdub[0][5];
2462 if (ir->epc != epcNO)
2464 for (i = 0; i < 3; i++)
2466 for (j = 0; j <= i; j++)
2468 if (ir->deform[i][j] != 0 && ir->compress[i][j] != 0)
2470 warning_error(wi, "A box element has deform set and compressibility > 0");
2474 for (i = 0; i < 3; i++)
2476 for (j = 0; j < i; j++)
2478 if (ir->deform[i][j] != 0)
2480 for (m = j; m < DIM; m++)
2482 if (ir->compress[m][j] != 0)
2484 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.");
2485 warning(wi, warn_buf);
2493 /* Ion/water position swapping checks */
2494 if (ir->eSwapCoords != eswapNO)
2496 if (ir->swap->nstswap < 1)
2498 warning_error(wi, "swap_frequency must be 1 or larger when ion swapping is requested");
2500 if (ir->swap->nAverage < 1)
2502 warning_error(wi, "coupl_steps must be 1 or larger.\n");
2504 if (ir->swap->threshold < 1.0)
2506 warning_error(wi, "Ion count threshold must be at least 1.\n");
2514 static int search_QMstring(const char *s, int ng, const char *gn[])
2516 /* same as normal search_string, but this one searches QM strings */
2519 for (i = 0; (i < ng); i++)
2521 if (gmx_strcasecmp(s, gn[i]) == 0)
2527 gmx_fatal(FARGS, "this QM method or basisset (%s) is not implemented\n!", s);
2531 } /* search_QMstring */
2533 /* We would like gn to be const as well, but C doesn't allow this */
2534 /* TODO this is utility functionality (search for the index of a
2535 string in a collection), so should be refactored and located more
2537 int search_string(const char *s, int ng, char *gn[])
2541 for (i = 0; (i < ng); i++)
2543 if (gmx_strcasecmp(s, gn[i]) == 0)
2550 "Group %s referenced in the .mdp file was not found in the index file.\n"
2551 "Group names must match either [moleculetype] names or custom index group\n"
2552 "names, in which case you must supply an index file to the '-n' option\n"
2559 static gmx_bool do_numbering(int natoms, gmx_groups_t *groups, int ng, char *ptrs[],
2560 t_blocka *block, char *gnames[],
2561 int gtype, int restnm,
2562 int grptp, gmx_bool bVerbose,
2565 unsigned short *cbuf;
2566 t_grps *grps = &(groups->grps[gtype]);
2567 int i, j, gid, aj, ognr, ntot = 0;
2570 char warn_buf[STRLEN];
2574 fprintf(debug, "Starting numbering %d groups of type %d\n", ng, gtype);
2577 title = gtypes[gtype];
2580 /* Mark all id's as not set */
2581 for (i = 0; (i < natoms); i++)
2586 snew(grps->nm_ind, ng+1); /* +1 for possible rest group */
2587 for (i = 0; (i < ng); i++)
2589 /* Lookup the group name in the block structure */
2590 gid = search_string(ptrs[i], block->nr, gnames);
2591 if ((grptp != egrptpONE) || (i == 0))
2593 grps->nm_ind[grps->nr++] = gid;
2597 fprintf(debug, "Found gid %d for group %s\n", gid, ptrs[i]);
2600 /* Now go over the atoms in the group */
2601 for (j = block->index[gid]; (j < block->index[gid+1]); j++)
2606 /* Range checking */
2607 if ((aj < 0) || (aj >= natoms))
2609 gmx_fatal(FARGS, "Invalid atom number %d in indexfile", aj);
2611 /* Lookup up the old group number */
2615 gmx_fatal(FARGS, "Atom %d in multiple %s groups (%d and %d)",
2616 aj+1, title, ognr+1, i+1);
2620 /* Store the group number in buffer */
2621 if (grptp == egrptpONE)
2634 /* Now check whether we have done all atoms */
2638 if (grptp == egrptpALL)
2640 gmx_fatal(FARGS, "%d atoms are not part of any of the %s groups",
2641 natoms-ntot, title);
2643 else if (grptp == egrptpPART)
2645 sprintf(warn_buf, "%d atoms are not part of any of the %s groups",
2646 natoms-ntot, title);
2647 warning_note(wi, warn_buf);
2649 /* Assign all atoms currently unassigned to a rest group */
2650 for (j = 0; (j < natoms); j++)
2652 if (cbuf[j] == NOGID)
2658 if (grptp != egrptpPART)
2663 "Making dummy/rest group for %s containing %d elements\n",
2664 title, natoms-ntot);
2666 /* Add group name "rest" */
2667 grps->nm_ind[grps->nr] = restnm;
2669 /* Assign the rest name to all atoms not currently assigned to a group */
2670 for (j = 0; (j < natoms); j++)
2672 if (cbuf[j] == NOGID)
2681 if (grps->nr == 1 && (ntot == 0 || ntot == natoms))
2683 /* All atoms are part of one (or no) group, no index required */
2684 groups->ngrpnr[gtype] = 0;
2685 groups->grpnr[gtype] = NULL;
2689 groups->ngrpnr[gtype] = natoms;
2690 snew(groups->grpnr[gtype], natoms);
2691 for (j = 0; (j < natoms); j++)
2693 groups->grpnr[gtype][j] = cbuf[j];
2699 return (bRest && grptp == egrptpPART);
2702 static void calc_nrdf(gmx_mtop_t *mtop, t_inputrec *ir, char **gnames)
2705 gmx_groups_t *groups;
2707 int natoms, ai, aj, i, j, d, g, imin, jmin;
2709 int *nrdf2, *na_vcm, na_tot;
2710 double *nrdf_tc, *nrdf_vcm, nrdf_uc, n_sub = 0;
2711 gmx_mtop_atomloop_all_t aloop;
2713 int mb, mol, ftype, as;
2714 gmx_molblock_t *molb;
2715 gmx_moltype_t *molt;
2718 * First calc 3xnr-atoms for each group
2719 * then subtract half a degree of freedom for each constraint
2721 * Only atoms and nuclei contribute to the degrees of freedom...
2726 groups = &mtop->groups;
2727 natoms = mtop->natoms;
2729 /* Allocate one more for a possible rest group */
2730 /* We need to sum degrees of freedom into doubles,
2731 * since floats give too low nrdf's above 3 million atoms.
2733 snew(nrdf_tc, groups->grps[egcTC].nr+1);
2734 snew(nrdf_vcm, groups->grps[egcVCM].nr+1);
2735 snew(na_vcm, groups->grps[egcVCM].nr+1);
2737 for (i = 0; i < groups->grps[egcTC].nr; i++)
2741 for (i = 0; i < groups->grps[egcVCM].nr+1; i++)
2746 snew(nrdf2, natoms);
2747 aloop = gmx_mtop_atomloop_all_init(mtop);
2748 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
2751 if (atom->ptype == eptAtom || atom->ptype == eptNucleus)
2753 g = ggrpnr(groups, egcFREEZE, i);
2754 /* Double count nrdf for particle i */
2755 for (d = 0; d < DIM; d++)
2757 if (opts->nFreeze[g][d] == 0)
2762 nrdf_tc [ggrpnr(groups, egcTC, i)] += 0.5*nrdf2[i];
2763 nrdf_vcm[ggrpnr(groups, egcVCM, i)] += 0.5*nrdf2[i];
2768 for (mb = 0; mb < mtop->nmolblock; mb++)
2770 molb = &mtop->molblock[mb];
2771 molt = &mtop->moltype[molb->type];
2772 atom = molt->atoms.atom;
2773 for (mol = 0; mol < molb->nmol; mol++)
2775 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
2777 ia = molt->ilist[ftype].iatoms;
2778 for (i = 0; i < molt->ilist[ftype].nr; )
2780 /* Subtract degrees of freedom for the constraints,
2781 * if the particles still have degrees of freedom left.
2782 * If one of the particles is a vsite or a shell, then all
2783 * constraint motion will go there, but since they do not
2784 * contribute to the constraints the degrees of freedom do not
2789 if (((atom[ia[1]].ptype == eptNucleus) ||
2790 (atom[ia[1]].ptype == eptAtom)) &&
2791 ((atom[ia[2]].ptype == eptNucleus) ||
2792 (atom[ia[2]].ptype == eptAtom)))
2810 imin = min(imin, nrdf2[ai]);
2811 jmin = min(jmin, nrdf2[aj]);
2814 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2815 nrdf_tc [ggrpnr(groups, egcTC, aj)] -= 0.5*jmin;
2816 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2817 nrdf_vcm[ggrpnr(groups, egcVCM, aj)] -= 0.5*jmin;
2819 ia += interaction_function[ftype].nratoms+1;
2820 i += interaction_function[ftype].nratoms+1;
2823 ia = molt->ilist[F_SETTLE].iatoms;
2824 for (i = 0; i < molt->ilist[F_SETTLE].nr; )
2826 /* Subtract 1 dof from every atom in the SETTLE */
2827 for (j = 0; j < 3; j++)
2830 imin = min(2, nrdf2[ai]);
2832 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2833 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2838 as += molt->atoms.nr;
2844 /* Correct nrdf for the COM constraints.
2845 * We correct using the TC and VCM group of the first atom
2846 * in the reference and pull group. If atoms in one pull group
2847 * belong to different TC or VCM groups it is anyhow difficult
2848 * to determine the optimal nrdf assignment.
2852 for (i = 0; i < pull->ncoord; i++)
2854 if (pull->coord[i].eType != epullCONSTRAINT)
2861 for (j = 0; j < 2; j++)
2863 const t_pull_group *pgrp;
2865 pgrp = &pull->group[pull->coord[i].group[j]];
2869 /* Subtract 1/2 dof from each group */
2871 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2872 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2873 if (nrdf_tc[ggrpnr(groups, egcTC, ai)] < 0)
2875 gmx_fatal(FARGS, "Center of mass pulling constraints caused the number of degrees of freedom for temperature coupling group %s to be negative", gnames[groups->grps[egcTC].nm_ind[ggrpnr(groups, egcTC, ai)]]);
2880 /* We need to subtract the whole DOF from group j=1 */
2887 if (ir->nstcomm != 0)
2889 /* Subtract 3 from the number of degrees of freedom in each vcm group
2890 * when com translation is removed and 6 when rotation is removed
2893 switch (ir->comm_mode)
2896 n_sub = ndof_com(ir);
2903 gmx_incons("Checking comm_mode");
2906 for (i = 0; i < groups->grps[egcTC].nr; i++)
2908 /* Count the number of atoms of TC group i for every VCM group */
2909 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2914 for (ai = 0; ai < natoms; ai++)
2916 if (ggrpnr(groups, egcTC, ai) == i)
2918 na_vcm[ggrpnr(groups, egcVCM, ai)]++;
2922 /* Correct for VCM removal according to the fraction of each VCM
2923 * group present in this TC group.
2925 nrdf_uc = nrdf_tc[i];
2928 fprintf(debug, "T-group[%d] nrdf_uc = %g, n_sub = %g\n",
2932 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2934 if (nrdf_vcm[j] > n_sub)
2936 nrdf_tc[i] += nrdf_uc*((double)na_vcm[j]/(double)na_tot)*
2937 (nrdf_vcm[j] - n_sub)/nrdf_vcm[j];
2941 fprintf(debug, " nrdf_vcm[%d] = %g, nrdf = %g\n",
2942 j, nrdf_vcm[j], nrdf_tc[i]);
2947 for (i = 0; (i < groups->grps[egcTC].nr); i++)
2949 opts->nrdf[i] = nrdf_tc[i];
2950 if (opts->nrdf[i] < 0)
2955 "Number of degrees of freedom in T-Coupling group %s is %.2f\n",
2956 gnames[groups->grps[egcTC].nm_ind[i]], opts->nrdf[i]);
2965 static void decode_cos(char *s, t_cosines *cosine)
2968 char format[STRLEN], f1[STRLEN];
2980 sscanf(t, "%d", &(cosine->n));
2987 snew(cosine->a, cosine->n);
2988 snew(cosine->phi, cosine->n);
2990 sprintf(format, "%%*d");
2991 for (i = 0; (i < cosine->n); i++)
2994 strcat(f1, "%lf%lf");
2995 if (sscanf(t, f1, &a, &phi) < 2)
2997 gmx_fatal(FARGS, "Invalid input for electric field shift: '%s'", t);
3000 cosine->phi[i] = phi;
3001 strcat(format, "%*lf%*lf");
3008 static gmx_bool do_egp_flag(t_inputrec *ir, gmx_groups_t *groups,
3009 const char *option, const char *val, int flag)
3011 /* The maximum number of energy group pairs would be MAXPTR*(MAXPTR+1)/2.
3012 * But since this is much larger than STRLEN, such a line can not be parsed.
3013 * The real maximum is the number of names that fit in a string: STRLEN/2.
3015 #define EGP_MAX (STRLEN/2)
3016 int nelem, i, j, k, nr;
3017 char *names[EGP_MAX];
3021 gnames = groups->grpname;
3023 nelem = str_nelem(val, EGP_MAX, names);
3026 gmx_fatal(FARGS, "The number of groups for %s is odd", option);
3028 nr = groups->grps[egcENER].nr;
3030 for (i = 0; i < nelem/2; i++)
3034 gmx_strcasecmp(names[2*i], *(gnames[groups->grps[egcENER].nm_ind[j]])))
3040 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
3041 names[2*i], option);
3045 gmx_strcasecmp(names[2*i+1], *(gnames[groups->grps[egcENER].nm_ind[k]])))
3051 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
3052 names[2*i+1], option);
3054 if ((j < nr) && (k < nr))
3056 ir->opts.egp_flags[nr*j+k] |= flag;
3057 ir->opts.egp_flags[nr*k+j] |= flag;
3066 static void make_swap_groups(
3075 int ig = -1, i = 0, j;
3079 /* Just a quick check here, more thorough checks are in mdrun */
3080 if (strcmp(splitg0name, splitg1name) == 0)
3082 gmx_fatal(FARGS, "The split groups can not both be '%s'.", splitg0name);
3085 /* First get the swap group index atoms */
3086 ig = search_string(swapgname, grps->nr, gnames);
3087 swap->nat = grps->index[ig+1] - grps->index[ig];
3090 fprintf(stderr, "Swap group '%s' contains %d atoms.\n", swapgname, swap->nat);
3091 snew(swap->ind, swap->nat);
3092 for (i = 0; i < swap->nat; i++)
3094 swap->ind[i] = grps->a[grps->index[ig]+i];
3099 gmx_fatal(FARGS, "You defined an empty group of atoms for swapping.");
3102 /* Now do so for the split groups */
3103 for (j = 0; j < 2; j++)
3107 splitg = splitg0name;
3111 splitg = splitg1name;
3114 ig = search_string(splitg, grps->nr, gnames);
3115 swap->nat_split[j] = grps->index[ig+1] - grps->index[ig];
3116 if (swap->nat_split[j] > 0)
3118 fprintf(stderr, "Split group %d '%s' contains %d atom%s.\n",
3119 j, splitg, swap->nat_split[j], (swap->nat_split[j] > 1) ? "s" : "");
3120 snew(swap->ind_split[j], swap->nat_split[j]);
3121 for (i = 0; i < swap->nat_split[j]; i++)
3123 swap->ind_split[j][i] = grps->a[grps->index[ig]+i];
3128 gmx_fatal(FARGS, "Split group %d has to contain at least 1 atom!", j);
3132 /* Now get the solvent group index atoms */
3133 ig = search_string(solgname, grps->nr, gnames);
3134 swap->nat_sol = grps->index[ig+1] - grps->index[ig];
3135 if (swap->nat_sol > 0)
3137 fprintf(stderr, "Solvent group '%s' contains %d atoms.\n", solgname, swap->nat_sol);
3138 snew(swap->ind_sol, swap->nat_sol);
3139 for (i = 0; i < swap->nat_sol; i++)
3141 swap->ind_sol[i] = grps->a[grps->index[ig]+i];
3146 gmx_fatal(FARGS, "You defined an empty group of solvent. Cannot exchange ions.");
3151 void make_IMD_group(t_IMD *IMDgroup, char *IMDgname, t_blocka *grps, char **gnames)
3156 ig = search_string(IMDgname, grps->nr, gnames);
3157 IMDgroup->nat = grps->index[ig+1] - grps->index[ig];
3159 if (IMDgroup->nat > 0)
3161 fprintf(stderr, "Group '%s' with %d atoms can be activated for interactive molecular dynamics (IMD).\n",
3162 IMDgname, IMDgroup->nat);
3163 snew(IMDgroup->ind, IMDgroup->nat);
3164 for (i = 0; i < IMDgroup->nat; i++)
3166 IMDgroup->ind[i] = grps->a[grps->index[ig]+i];
3172 void do_index(const char* mdparin, const char *ndx,
3175 t_inputrec *ir, rvec *v,
3179 gmx_groups_t *groups;
3183 char warnbuf[STRLEN], **gnames;
3184 int nr, ntcg, ntau_t, nref_t, nacc, nofg, nSA, nSA_points, nSA_time, nSA_temp;
3187 int nacg, nfreeze, nfrdim, nenergy, nvcm, nuser;
3188 char *ptr1[MAXPTR], *ptr2[MAXPTR], *ptr3[MAXPTR];
3189 int i, j, k, restnm;
3191 gmx_bool bExcl, bTable, bSetTCpar, bAnneal, bRest;
3192 int nQMmethod, nQMbasis, nQMcharge, nQMmult, nbSH, nCASorb, nCASelec,
3193 nSAon, nSAoff, nSAsteps, nQMg, nbOPT, nbTS;
3194 char warn_buf[STRLEN];
3198 fprintf(stderr, "processing index file...\n");
3204 snew(grps->index, 1);
3206 atoms_all = gmx_mtop_global_atoms(mtop);
3207 analyse(&atoms_all, grps, &gnames, FALSE, TRUE);
3208 free_t_atoms(&atoms_all, FALSE);
3212 grps = init_index(ndx, &gnames);
3215 groups = &mtop->groups;
3216 natoms = mtop->natoms;
3217 symtab = &mtop->symtab;
3219 snew(groups->grpname, grps->nr+1);
3221 for (i = 0; (i < grps->nr); i++)
3223 groups->grpname[i] = put_symtab(symtab, gnames[i]);
3225 groups->grpname[i] = put_symtab(symtab, "rest");
3227 srenew(gnames, grps->nr+1);
3228 gnames[restnm] = *(groups->grpname[i]);
3229 groups->ngrpname = grps->nr+1;
3231 set_warning_line(wi, mdparin, -1);
3233 ntau_t = str_nelem(is->tau_t, MAXPTR, ptr1);
3234 nref_t = str_nelem(is->ref_t, MAXPTR, ptr2);
3235 ntcg = str_nelem(is->tcgrps, MAXPTR, ptr3);
3236 if ((ntau_t != ntcg) || (nref_t != ntcg))
3238 gmx_fatal(FARGS, "Invalid T coupling input: %d groups, %d ref-t values and "
3239 "%d tau-t values", ntcg, nref_t, ntau_t);
3242 bSetTCpar = (ir->etc || EI_SD(ir->eI) || ir->eI == eiBD || EI_TPI(ir->eI));
3243 do_numbering(natoms, groups, ntcg, ptr3, grps, gnames, egcTC,
3244 restnm, bSetTCpar ? egrptpALL : egrptpALL_GENREST, bVerbose, wi);
3245 nr = groups->grps[egcTC].nr;
3247 snew(ir->opts.nrdf, nr);
3248 snew(ir->opts.tau_t, nr);
3249 snew(ir->opts.ref_t, nr);
3250 if (ir->eI == eiBD && ir->bd_fric == 0)
3252 fprintf(stderr, "bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
3259 gmx_fatal(FARGS, "Not enough ref-t and tau-t values!");
3263 for (i = 0; (i < nr); i++)
3265 ir->opts.tau_t[i] = strtod(ptr1[i], NULL);
3266 if ((ir->eI == eiBD || ir->eI == eiSD2) && ir->opts.tau_t[i] <= 0)
3268 sprintf(warn_buf, "With integrator %s tau-t should be larger than 0", ei_names[ir->eI]);
3269 warning_error(wi, warn_buf);
3272 if (ir->etc != etcVRESCALE && ir->opts.tau_t[i] == 0)
3274 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.");
3277 if (ir->opts.tau_t[i] >= 0)
3279 tau_min = min(tau_min, ir->opts.tau_t[i]);
3282 if (ir->etc != etcNO && ir->nsttcouple == -1)
3284 ir->nsttcouple = ir_optimal_nsttcouple(ir);
3289 if ((ir->etc == etcNOSEHOOVER) && (ir->epc == epcBERENDSEN))
3291 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");
3293 if ((ir->epc == epcMTTK) && (ir->etc > etcNO))
3295 if (ir->nstpcouple != ir->nsttcouple)
3297 int mincouple = min(ir->nstpcouple, ir->nsttcouple);
3298 ir->nstpcouple = ir->nsttcouple = mincouple;
3299 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);
3300 warning_note(wi, warn_buf);
3304 /* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
3305 primarily for testing purposes, and does not work with temperature coupling other than 1 */
3307 if (ETC_ANDERSEN(ir->etc))
3309 if (ir->nsttcouple != 1)
3312 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");
3313 warning_note(wi, warn_buf);
3316 nstcmin = tcouple_min_integration_steps(ir->etc);
3319 if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin - 10*GMX_REAL_EPS)
3321 sprintf(warn_buf, "For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
3322 ETCOUPLTYPE(ir->etc),
3324 ir->nsttcouple*ir->delta_t);
3325 warning(wi, warn_buf);
3328 for (i = 0; (i < nr); i++)
3330 ir->opts.ref_t[i] = strtod(ptr2[i], NULL);
3331 if (ir->opts.ref_t[i] < 0)
3333 gmx_fatal(FARGS, "ref-t for group %d negative", i);
3336 /* set the lambda mc temperature to the md integrator temperature (which should be defined
3337 if we are in this conditional) if mc_temp is negative */
3338 if (ir->expandedvals->mc_temp < 0)
3340 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */
3344 /* Simulated annealing for each group. There are nr groups */
3345 nSA = str_nelem(is->anneal, MAXPTR, ptr1);
3346 if (nSA == 1 && (ptr1[0][0] == 'n' || ptr1[0][0] == 'N'))
3350 if (nSA > 0 && nSA != nr)
3352 gmx_fatal(FARGS, "Not enough annealing values: %d (for %d groups)\n", nSA, nr);
3356 snew(ir->opts.annealing, nr);
3357 snew(ir->opts.anneal_npoints, nr);
3358 snew(ir->opts.anneal_time, nr);
3359 snew(ir->opts.anneal_temp, nr);
3360 for (i = 0; i < nr; i++)
3362 ir->opts.annealing[i] = eannNO;
3363 ir->opts.anneal_npoints[i] = 0;
3364 ir->opts.anneal_time[i] = NULL;
3365 ir->opts.anneal_temp[i] = NULL;
3370 for (i = 0; i < nr; i++)
3372 if (ptr1[i][0] == 'n' || ptr1[i][0] == 'N')
3374 ir->opts.annealing[i] = eannNO;
3376 else if (ptr1[i][0] == 's' || ptr1[i][0] == 'S')
3378 ir->opts.annealing[i] = eannSINGLE;
3381 else if (ptr1[i][0] == 'p' || ptr1[i][0] == 'P')
3383 ir->opts.annealing[i] = eannPERIODIC;
3389 /* Read the other fields too */
3390 nSA_points = str_nelem(is->anneal_npoints, MAXPTR, ptr1);
3391 if (nSA_points != nSA)
3393 gmx_fatal(FARGS, "Found %d annealing-npoints values for %d groups\n", nSA_points, nSA);
3395 for (k = 0, i = 0; i < nr; i++)
3397 ir->opts.anneal_npoints[i] = strtol(ptr1[i], NULL, 10);
3398 if (ir->opts.anneal_npoints[i] == 1)
3400 gmx_fatal(FARGS, "Please specify at least a start and an end point for annealing\n");
3402 snew(ir->opts.anneal_time[i], ir->opts.anneal_npoints[i]);
3403 snew(ir->opts.anneal_temp[i], ir->opts.anneal_npoints[i]);
3404 k += ir->opts.anneal_npoints[i];
3407 nSA_time = str_nelem(is->anneal_time, MAXPTR, ptr1);
3410 gmx_fatal(FARGS, "Found %d annealing-time values, wanter %d\n", nSA_time, k);
3412 nSA_temp = str_nelem(is->anneal_temp, MAXPTR, ptr2);
3415 gmx_fatal(FARGS, "Found %d annealing-temp values, wanted %d\n", nSA_temp, k);
3418 for (i = 0, k = 0; i < nr; i++)
3421 for (j = 0; j < ir->opts.anneal_npoints[i]; j++)
3423 ir->opts.anneal_time[i][j] = strtod(ptr1[k], NULL);
3424 ir->opts.anneal_temp[i][j] = strtod(ptr2[k], NULL);
3427 if (ir->opts.anneal_time[i][0] > (ir->init_t+GMX_REAL_EPS))
3429 gmx_fatal(FARGS, "First time point for annealing > init_t.\n");
3435 if (ir->opts.anneal_time[i][j] < ir->opts.anneal_time[i][j-1])
3437 gmx_fatal(FARGS, "Annealing timepoints out of order: t=%f comes after t=%f\n",
3438 ir->opts.anneal_time[i][j], ir->opts.anneal_time[i][j-1]);
3441 if (ir->opts.anneal_temp[i][j] < 0)
3443 gmx_fatal(FARGS, "Found negative temperature in annealing: %f\n", ir->opts.anneal_temp[i][j]);
3448 /* Print out some summary information, to make sure we got it right */
3449 for (i = 0, k = 0; i < nr; i++)
3451 if (ir->opts.annealing[i] != eannNO)
3453 j = groups->grps[egcTC].nm_ind[i];
3454 fprintf(stderr, "Simulated annealing for group %s: %s, %d timepoints\n",
3455 *(groups->grpname[j]), eann_names[ir->opts.annealing[i]],
3456 ir->opts.anneal_npoints[i]);
3457 fprintf(stderr, "Time (ps) Temperature (K)\n");
3458 /* All terms except the last one */
3459 for (j = 0; j < (ir->opts.anneal_npoints[i]-1); j++)
3461 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3464 /* Finally the last one */
3465 j = ir->opts.anneal_npoints[i]-1;
3466 if (ir->opts.annealing[i] == eannSINGLE)
3468 fprintf(stderr, "%9.1f- %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3472 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3473 if (fabs(ir->opts.anneal_temp[i][j]-ir->opts.anneal_temp[i][0]) > GMX_REAL_EPS)
3475 warning_note(wi, "There is a temperature jump when your annealing loops back.\n");
3486 make_pull_groups(ir->pull, is->pull_grp, grps, gnames);
3488 make_pull_coords(ir->pull);
3493 make_rotation_groups(ir->rot, is->rot_grp, grps, gnames);
3496 if (ir->eSwapCoords != eswapNO)
3498 make_swap_groups(ir->swap, swapgrp, splitgrp0, splitgrp1, solgrp, grps, gnames);
3501 /* Make indices for IMD session */
3504 make_IMD_group(ir->imd, is->imd_grp, grps, gnames);
3507 nacc = str_nelem(is->acc, MAXPTR, ptr1);
3508 nacg = str_nelem(is->accgrps, MAXPTR, ptr2);
3509 if (nacg*DIM != nacc)
3511 gmx_fatal(FARGS, "Invalid Acceleration input: %d groups and %d acc. values",
3514 do_numbering(natoms, groups, nacg, ptr2, grps, gnames, egcACC,
3515 restnm, egrptpALL_GENREST, bVerbose, wi);
3516 nr = groups->grps[egcACC].nr;
3517 snew(ir->opts.acc, nr);
3518 ir->opts.ngacc = nr;
3520 for (i = k = 0; (i < nacg); i++)
3522 for (j = 0; (j < DIM); j++, k++)
3524 ir->opts.acc[i][j] = strtod(ptr1[k], NULL);
3527 for (; (i < nr); i++)
3529 for (j = 0; (j < DIM); j++)
3531 ir->opts.acc[i][j] = 0;
3535 nfrdim = str_nelem(is->frdim, MAXPTR, ptr1);
3536 nfreeze = str_nelem(is->freeze, MAXPTR, ptr2);
3537 if (nfrdim != DIM*nfreeze)
3539 gmx_fatal(FARGS, "Invalid Freezing input: %d groups and %d freeze values",
3542 do_numbering(natoms, groups, nfreeze, ptr2, grps, gnames, egcFREEZE,
3543 restnm, egrptpALL_GENREST, bVerbose, wi);
3544 nr = groups->grps[egcFREEZE].nr;
3545 ir->opts.ngfrz = nr;
3546 snew(ir->opts.nFreeze, nr);
3547 for (i = k = 0; (i < nfreeze); i++)
3549 for (j = 0; (j < DIM); j++, k++)
3551 ir->opts.nFreeze[i][j] = (gmx_strncasecmp(ptr1[k], "Y", 1) == 0);
3552 if (!ir->opts.nFreeze[i][j])
3554 if (gmx_strncasecmp(ptr1[k], "N", 1) != 0)
3556 sprintf(warnbuf, "Please use Y(ES) or N(O) for freezedim only "
3557 "(not %s)", ptr1[k]);
3558 warning(wi, warn_buf);
3563 for (; (i < nr); i++)
3565 for (j = 0; (j < DIM); j++)
3567 ir->opts.nFreeze[i][j] = 0;
3571 nenergy = str_nelem(is->energy, MAXPTR, ptr1);
3572 do_numbering(natoms, groups, nenergy, ptr1, grps, gnames, egcENER,
3573 restnm, egrptpALL_GENREST, bVerbose, wi);
3574 add_wall_energrps(groups, ir->nwall, symtab);
3575 ir->opts.ngener = groups->grps[egcENER].nr;
3576 nvcm = str_nelem(is->vcm, MAXPTR, ptr1);
3578 do_numbering(natoms, groups, nvcm, ptr1, grps, gnames, egcVCM,
3579 restnm, nvcm == 0 ? egrptpALL_GENREST : egrptpPART, bVerbose, wi);
3582 warning(wi, "Some atoms are not part of any center of mass motion removal group.\n"
3583 "This may lead to artifacts.\n"
3584 "In most cases one should use one group for the whole system.");
3587 /* Now we have filled the freeze struct, so we can calculate NRDF */
3588 calc_nrdf(mtop, ir, gnames);
3594 /* Must check per group! */
3595 for (i = 0; (i < ir->opts.ngtc); i++)
3597 ntot += ir->opts.nrdf[i];
3599 if (ntot != (DIM*natoms))
3601 fac = sqrt(ntot/(DIM*natoms));
3604 fprintf(stderr, "Scaling velocities by a factor of %.3f to account for constraints\n"
3605 "and removal of center of mass motion\n", fac);
3607 for (i = 0; (i < natoms); i++)
3609 svmul(fac, v[i], v[i]);
3614 nuser = str_nelem(is->user1, MAXPTR, ptr1);
3615 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser1,
3616 restnm, egrptpALL_GENREST, bVerbose, wi);
3617 nuser = str_nelem(is->user2, MAXPTR, ptr1);
3618 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser2,
3619 restnm, egrptpALL_GENREST, bVerbose, wi);
3620 nuser = str_nelem(is->x_compressed_groups, MAXPTR, ptr1);
3621 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcCompressedX,
3622 restnm, egrptpONE, bVerbose, wi);
3623 nofg = str_nelem(is->orirefitgrp, MAXPTR, ptr1);
3624 do_numbering(natoms, groups, nofg, ptr1, grps, gnames, egcORFIT,
3625 restnm, egrptpALL_GENREST, bVerbose, wi);
3627 /* QMMM input processing */
3628 nQMg = str_nelem(is->QMMM, MAXPTR, ptr1);
3629 nQMmethod = str_nelem(is->QMmethod, MAXPTR, ptr2);
3630 nQMbasis = str_nelem(is->QMbasis, MAXPTR, ptr3);
3631 if ((nQMmethod != nQMg) || (nQMbasis != nQMg))
3633 gmx_fatal(FARGS, "Invalid QMMM input: %d groups %d basissets"
3634 " and %d methods\n", nQMg, nQMbasis, nQMmethod);
3636 /* group rest, if any, is always MM! */
3637 do_numbering(natoms, groups, nQMg, ptr1, grps, gnames, egcQMMM,
3638 restnm, egrptpALL_GENREST, bVerbose, wi);
3639 nr = nQMg; /*atoms->grps[egcQMMM].nr;*/
3640 ir->opts.ngQM = nQMg;
3641 snew(ir->opts.QMmethod, nr);
3642 snew(ir->opts.QMbasis, nr);
3643 for (i = 0; i < nr; i++)
3645 /* input consists of strings: RHF CASSCF PM3 .. These need to be
3646 * converted to the corresponding enum in names.c
3648 ir->opts.QMmethod[i] = search_QMstring(ptr2[i], eQMmethodNR,
3650 ir->opts.QMbasis[i] = search_QMstring(ptr3[i], eQMbasisNR,
3654 nQMmult = str_nelem(is->QMmult, MAXPTR, ptr1);
3655 nQMcharge = str_nelem(is->QMcharge, MAXPTR, ptr2);
3656 nbSH = str_nelem(is->bSH, MAXPTR, ptr3);
3657 snew(ir->opts.QMmult, nr);
3658 snew(ir->opts.QMcharge, nr);
3659 snew(ir->opts.bSH, nr);
3661 for (i = 0; i < nr; i++)
3663 ir->opts.QMmult[i] = strtol(ptr1[i], NULL, 10);
3664 ir->opts.QMcharge[i] = strtol(ptr2[i], NULL, 10);
3665 ir->opts.bSH[i] = (gmx_strncasecmp(ptr3[i], "Y", 1) == 0);
3668 nCASelec = str_nelem(is->CASelectrons, MAXPTR, ptr1);
3669 nCASorb = str_nelem(is->CASorbitals, MAXPTR, ptr2);
3670 snew(ir->opts.CASelectrons, nr);
3671 snew(ir->opts.CASorbitals, nr);
3672 for (i = 0; i < nr; i++)
3674 ir->opts.CASelectrons[i] = strtol(ptr1[i], NULL, 10);
3675 ir->opts.CASorbitals[i] = strtol(ptr2[i], NULL, 10);
3677 /* special optimization options */
3679 nbOPT = str_nelem(is->bOPT, MAXPTR, ptr1);
3680 nbTS = str_nelem(is->bTS, MAXPTR, ptr2);
3681 snew(ir->opts.bOPT, nr);
3682 snew(ir->opts.bTS, nr);
3683 for (i = 0; i < nr; i++)
3685 ir->opts.bOPT[i] = (gmx_strncasecmp(ptr1[i], "Y", 1) == 0);
3686 ir->opts.bTS[i] = (gmx_strncasecmp(ptr2[i], "Y", 1) == 0);
3688 nSAon = str_nelem(is->SAon, MAXPTR, ptr1);
3689 nSAoff = str_nelem(is->SAoff, MAXPTR, ptr2);
3690 nSAsteps = str_nelem(is->SAsteps, MAXPTR, ptr3);
3691 snew(ir->opts.SAon, nr);
3692 snew(ir->opts.SAoff, nr);
3693 snew(ir->opts.SAsteps, nr);
3695 for (i = 0; i < nr; i++)
3697 ir->opts.SAon[i] = strtod(ptr1[i], NULL);
3698 ir->opts.SAoff[i] = strtod(ptr2[i], NULL);
3699 ir->opts.SAsteps[i] = strtol(ptr3[i], NULL, 10);
3701 /* end of QMMM input */
3705 for (i = 0; (i < egcNR); i++)
3707 fprintf(stderr, "%-16s has %d element(s):", gtypes[i], groups->grps[i].nr);
3708 for (j = 0; (j < groups->grps[i].nr); j++)
3710 fprintf(stderr, " %s", *(groups->grpname[groups->grps[i].nm_ind[j]]));
3712 fprintf(stderr, "\n");
3716 nr = groups->grps[egcENER].nr;
3717 snew(ir->opts.egp_flags, nr*nr);
3719 bExcl = do_egp_flag(ir, groups, "energygrp-excl", is->egpexcl, EGP_EXCL);
3720 if (bExcl && ir->cutoff_scheme == ecutsVERLET)
3722 warning_error(wi, "Energy group exclusions are not (yet) implemented for the Verlet scheme");
3724 if (bExcl && EEL_FULL(ir->coulombtype))
3726 warning(wi, "Can not exclude the lattice Coulomb energy between energy groups");
3729 bTable = do_egp_flag(ir, groups, "energygrp-table", is->egptable, EGP_TABLE);
3730 if (bTable && !(ir->vdwtype == evdwUSER) &&
3731 !(ir->coulombtype == eelUSER) && !(ir->coulombtype == eelPMEUSER) &&
3732 !(ir->coulombtype == eelPMEUSERSWITCH))
3734 gmx_fatal(FARGS, "Can only have energy group pair tables in combination with user tables for VdW and/or Coulomb");
3737 decode_cos(is->efield_x, &(ir->ex[XX]));
3738 decode_cos(is->efield_xt, &(ir->et[XX]));
3739 decode_cos(is->efield_y, &(ir->ex[YY]));
3740 decode_cos(is->efield_yt, &(ir->et[YY]));
3741 decode_cos(is->efield_z, &(ir->ex[ZZ]));
3742 decode_cos(is->efield_zt, &(ir->et[ZZ]));
3746 do_adress_index(ir->adress, groups, gnames, &(ir->opts), wi);
3749 for (i = 0; (i < grps->nr); i++)
3761 static void check_disre(gmx_mtop_t *mtop)
3763 gmx_ffparams_t *ffparams;
3764 t_functype *functype;
3766 int i, ndouble, ftype;
3767 int label, old_label;
3769 if (gmx_mtop_ftype_count(mtop, F_DISRES) > 0)
3771 ffparams = &mtop->ffparams;
3772 functype = ffparams->functype;
3773 ip = ffparams->iparams;
3776 for (i = 0; i < ffparams->ntypes; i++)
3778 ftype = functype[i];
3779 if (ftype == F_DISRES)
3781 label = ip[i].disres.label;
3782 if (label == old_label)
3784 fprintf(stderr, "Distance restraint index %d occurs twice\n", label);
3792 gmx_fatal(FARGS, "Found %d double distance restraint indices,\n"
3793 "probably the parameters for multiple pairs in one restraint "
3794 "are not identical\n", ndouble);
3799 static gmx_bool absolute_reference(t_inputrec *ir, gmx_mtop_t *sys,
3800 gmx_bool posres_only,
3804 gmx_mtop_ilistloop_t iloop;
3814 for (d = 0; d < DIM; d++)
3816 AbsRef[d] = (d < ndof_com(ir) ? 0 : 1);
3818 /* Check for freeze groups */
3819 for (g = 0; g < ir->opts.ngfrz; g++)
3821 for (d = 0; d < DIM; d++)
3823 if (ir->opts.nFreeze[g][d] != 0)
3831 /* Check for position restraints */
3832 iloop = gmx_mtop_ilistloop_init(sys);
3833 while (gmx_mtop_ilistloop_next(iloop, &ilist, &nmol))
3836 (AbsRef[XX] == 0 || AbsRef[YY] == 0 || AbsRef[ZZ] == 0))
3838 for (i = 0; i < ilist[F_POSRES].nr; i += 2)
3840 pr = &sys->ffparams.iparams[ilist[F_POSRES].iatoms[i]];
3841 for (d = 0; d < DIM; d++)
3843 if (pr->posres.fcA[d] != 0)
3849 for (i = 0; i < ilist[F_FBPOSRES].nr; i += 2)
3851 /* Check for flat-bottom posres */
3852 pr = &sys->ffparams.iparams[ilist[F_FBPOSRES].iatoms[i]];
3853 if (pr->fbposres.k != 0)
3855 switch (pr->fbposres.geom)
3857 case efbposresSPHERE:
3858 AbsRef[XX] = AbsRef[YY] = AbsRef[ZZ] = 1;
3860 case efbposresCYLINDERX:
3861 AbsRef[YY] = AbsRef[ZZ] = 1;
3863 case efbposresCYLINDERY:
3864 AbsRef[XX] = AbsRef[ZZ] = 1;
3866 case efbposresCYLINDER:
3867 /* efbposres is a synonym for efbposresCYLINDERZ for backwards compatibility */
3868 case efbposresCYLINDERZ:
3869 AbsRef[XX] = AbsRef[YY] = 1;
3871 case efbposresX: /* d=XX */
3872 case efbposresY: /* d=YY */
3873 case efbposresZ: /* d=ZZ */
3874 d = pr->fbposres.geom - efbposresX;
3878 gmx_fatal(FARGS, " Invalid geometry for flat-bottom position restraint.\n"
3879 "Expected nr between 1 and %d. Found %d\n", efbposresNR-1,
3887 return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
3891 check_combination_rule_differences(const gmx_mtop_t *mtop, int state,
3892 gmx_bool *bC6ParametersWorkWithGeometricRules,
3893 gmx_bool *bC6ParametersWorkWithLBRules,
3894 gmx_bool *bLBRulesPossible)
3896 int ntypes, tpi, tpj, thisLBdiff, thisgeomdiff;
3899 double geometricdiff, LBdiff;
3900 double c6i, c6j, c12i, c12j;
3901 double c6, c6_geometric, c6_LB;
3902 double sigmai, sigmaj, epsi, epsj;
3903 gmx_bool bCanDoLBRules, bCanDoGeometricRules;
3906 /* A tolerance of 1e-5 seems reasonable for (possibly hand-typed)
3907 * force-field floating point parameters.
3910 ptr = getenv("GMX_LJCOMB_TOL");
3915 sscanf(ptr, "%lf", &dbl);
3919 *bC6ParametersWorkWithLBRules = TRUE;
3920 *bC6ParametersWorkWithGeometricRules = TRUE;
3921 bCanDoLBRules = TRUE;
3922 bCanDoGeometricRules = TRUE;
3923 ntypes = mtop->ffparams.atnr;
3924 snew(typecount, ntypes);
3925 gmx_mtop_count_atomtypes(mtop, state, typecount);
3926 geometricdiff = LBdiff = 0.0;
3927 *bLBRulesPossible = TRUE;
3928 for (tpi = 0; tpi < ntypes; ++tpi)
3930 c6i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c6;
3931 c12i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c12;
3932 for (tpj = tpi; tpj < ntypes; ++tpj)
3934 c6j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c6;
3935 c12j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c12;
3936 c6 = mtop->ffparams.iparams[ntypes * tpi + tpj].lj.c6;
3937 c6_geometric = sqrt(c6i * c6j);
3938 if (!gmx_numzero(c6_geometric))
3940 if (!gmx_numzero(c12i) && !gmx_numzero(c12j))
3942 sigmai = pow(c12i / c6i, 1.0/6.0);
3943 sigmaj = pow(c12j / c6j, 1.0/6.0);
3944 epsi = c6i * c6i /(4.0 * c12i);
3945 epsj = c6j * c6j /(4.0 * c12j);
3946 c6_LB = 4.0 * pow(epsi * epsj, 1.0/2.0) * pow(0.5 * (sigmai + sigmaj), 6);
3950 *bLBRulesPossible = FALSE;
3951 c6_LB = c6_geometric;
3953 bCanDoLBRules = gmx_within_tol(c6_LB, c6, tol);
3956 if (FALSE == bCanDoLBRules)
3958 *bC6ParametersWorkWithLBRules = FALSE;
3961 bCanDoGeometricRules = gmx_within_tol(c6_geometric, c6, tol);
3963 if (FALSE == bCanDoGeometricRules)
3965 *bC6ParametersWorkWithGeometricRules = FALSE;
3973 check_combination_rules(const t_inputrec *ir, const gmx_mtop_t *mtop,
3977 gmx_bool bLBRulesPossible, bC6ParametersWorkWithGeometricRules, bC6ParametersWorkWithLBRules;
3979 check_combination_rule_differences(mtop, 0,
3980 &bC6ParametersWorkWithGeometricRules,
3981 &bC6ParametersWorkWithLBRules,
3983 if (ir->ljpme_combination_rule == eljpmeLB)
3985 if (FALSE == bC6ParametersWorkWithLBRules || FALSE == bLBRulesPossible)
3987 warning(wi, "You are using arithmetic-geometric combination rules "
3988 "in LJ-PME, but your non-bonded C6 parameters do not "
3989 "follow these rules.");
3994 if (FALSE == bC6ParametersWorkWithGeometricRules)
3996 if (ir->eDispCorr != edispcNO)
3998 warning_note(wi, "You are using geometric combination rules in "
3999 "LJ-PME, but your non-bonded C6 parameters do "
4000 "not follow these rules. "
4001 "This will introduce very small errors in the forces and energies in "
4002 "your simulations. Dispersion correction will correct total energy "
4003 "and/or pressure for isotropic systems, but not forces or surface tensions.");
4007 warning_note(wi, "You are using geometric combination rules in "
4008 "LJ-PME, but your non-bonded C6 parameters do "
4009 "not follow these rules. "
4010 "This will introduce very small errors in the forces and energies in "
4011 "your simulations. If your system is homogeneous, consider using dispersion correction "
4012 "for the total energy and pressure.");
4018 void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
4021 char err_buf[STRLEN];
4022 int i, m, c, nmol, npct;
4023 gmx_bool bCharge, bAcc;
4024 real gdt_max, *mgrp, mt;
4026 gmx_mtop_atomloop_block_t aloopb;
4027 gmx_mtop_atomloop_all_t aloop;
4030 char warn_buf[STRLEN];
4032 set_warning_line(wi, mdparin, -1);
4034 if (ir->cutoff_scheme == ecutsVERLET &&
4035 ir->verletbuf_tol > 0 &&
4037 ((EI_MD(ir->eI) || EI_SD(ir->eI)) &&
4038 (ir->etc == etcVRESCALE || ir->etc == etcBERENDSEN)))
4040 /* Check if a too small Verlet buffer might potentially
4041 * cause more drift than the thermostat can couple off.
4043 /* Temperature error fraction for warning and suggestion */
4044 const real T_error_warn = 0.002;
4045 const real T_error_suggest = 0.001;
4046 /* For safety: 2 DOF per atom (typical with constraints) */
4047 const real nrdf_at = 2;
4048 real T, tau, max_T_error;
4053 for (i = 0; i < ir->opts.ngtc; i++)
4055 T = max(T, ir->opts.ref_t[i]);
4056 tau = max(tau, ir->opts.tau_t[i]);
4060 /* This is a worst case estimate of the temperature error,
4061 * assuming perfect buffer estimation and no cancelation
4062 * of errors. The factor 0.5 is because energy distributes
4063 * equally over Ekin and Epot.
4065 max_T_error = 0.5*tau*ir->verletbuf_tol/(nrdf_at*BOLTZ*T);
4066 if (max_T_error > T_error_warn)
4068 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.",
4069 ir->verletbuf_tol, T, tau,
4071 100*T_error_suggest,
4072 ir->verletbuf_tol*T_error_suggest/max_T_error);
4073 warning(wi, warn_buf);
4078 if (ETC_ANDERSEN(ir->etc))
4082 for (i = 0; i < ir->opts.ngtc; i++)
4084 sprintf(err_buf, "all tau_t must currently be equal using Andersen temperature control, violated for group %d", i);
4085 CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
4086 sprintf(err_buf, "all tau_t must be postive using Andersen temperature control, tau_t[%d]=%10.6f",
4087 i, ir->opts.tau_t[i]);
4088 CHECK(ir->opts.tau_t[i] < 0);
4091 for (i = 0; i < ir->opts.ngtc; i++)
4093 int nsteps = (int)(ir->opts.tau_t[i]/ir->delta_t);
4094 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);
4095 CHECK((nsteps % ir->nstcomm) && (ir->etc == etcANDERSENMASSIVE));
4099 if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD &&
4100 ir->comm_mode == ecmNO &&
4101 !(absolute_reference(ir, sys, FALSE, AbsRef) || ir->nsteps <= 10) &&
4102 !ETC_ANDERSEN(ir->etc))
4104 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");
4107 /* Check for pressure coupling with absolute position restraints */
4108 if (ir->epc != epcNO && ir->refcoord_scaling == erscNO)
4110 absolute_reference(ir, sys, TRUE, AbsRef);
4112 for (m = 0; m < DIM; m++)
4114 if (AbsRef[m] && norm2(ir->compress[m]) > 0)
4116 warning(wi, "You are using pressure coupling with absolute position restraints, this will give artifacts. Use the refcoord_scaling option.");
4124 aloopb = gmx_mtop_atomloop_block_init(sys);
4125 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
4127 if (atom->q != 0 || atom->qB != 0)
4135 if (EEL_FULL(ir->coulombtype))
4138 "You are using full electrostatics treatment %s for a system without charges.\n"
4139 "This costs a lot of performance for just processing zeros, consider using %s instead.\n",
4140 EELTYPE(ir->coulombtype), EELTYPE(eelCUT));
4141 warning(wi, err_buf);
4146 if (ir->coulombtype == eelCUT && ir->rcoulomb > 0 && !ir->implicit_solvent)
4149 "You are using a plain Coulomb cut-off, which might produce artifacts.\n"
4150 "You might want to consider using %s electrostatics.\n",
4152 warning_note(wi, err_buf);
4156 /* Check if combination rules used in LJ-PME are the same as in the force field */
4157 if (EVDW_PME(ir->vdwtype))
4159 check_combination_rules(ir, sys, wi);
4162 /* Generalized reaction field */
4163 if (ir->opts.ngtc == 0)
4165 sprintf(err_buf, "No temperature coupling while using coulombtype %s",
4167 CHECK(ir->coulombtype == eelGRF);
4171 sprintf(err_buf, "When using coulombtype = %s"
4172 " ref-t for temperature coupling should be > 0",
4174 CHECK((ir->coulombtype == eelGRF) && (ir->opts.ref_t[0] <= 0));
4177 if (ir->eI == eiSD2)
4179 sprintf(warn_buf, "The stochastic dynamics integrator %s is deprecated, since\n"
4180 "it is slower than integrator %s and is slightly less accurate\n"
4181 "with constraints. Use the %s integrator.",
4182 ei_names[ir->eI], ei_names[eiSD1], ei_names[eiSD1]);
4183 warning_note(wi, warn_buf);
4187 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4189 for (m = 0; (m < DIM); m++)
4191 if (fabs(ir->opts.acc[i][m]) > 1e-6)
4200 snew(mgrp, sys->groups.grps[egcACC].nr);
4201 aloop = gmx_mtop_atomloop_all_init(sys);
4202 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
4204 mgrp[ggrpnr(&sys->groups, egcACC, i)] += atom->m;
4207 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4209 for (m = 0; (m < DIM); m++)
4211 acc[m] += ir->opts.acc[i][m]*mgrp[i];
4215 for (m = 0; (m < DIM); m++)
4217 if (fabs(acc[m]) > 1e-6)
4219 const char *dim[DIM] = { "X", "Y", "Z" };
4221 "Net Acceleration in %s direction, will %s be corrected\n",
4222 dim[m], ir->nstcomm != 0 ? "" : "not");
4223 if (ir->nstcomm != 0 && m < ndof_com(ir))
4226 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4228 ir->opts.acc[i][m] -= acc[m];
4236 if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0 &&
4237 !gmx_within_tol(sys->ffparams.reppow, 12.0, 10*GMX_DOUBLE_EPS))
4239 gmx_fatal(FARGS, "Soft-core interactions are only supported with VdW repulsion power 12");
4247 for (i = 0; i < ir->pull->ncoord && !bWarned; i++)
4249 if (ir->pull->coord[i].group[0] == 0 ||
4250 ir->pull->coord[i].group[1] == 0)
4252 absolute_reference(ir, sys, FALSE, AbsRef);
4253 for (m = 0; m < DIM; m++)
4255 if (ir->pull->coord[i].dim[m] && !AbsRef[m])
4257 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.");
4265 for (i = 0; i < 3; i++)
4267 for (m = 0; m <= i; m++)
4269 if ((ir->epc != epcNO && ir->compress[i][m] != 0) ||
4270 ir->deform[i][m] != 0)
4272 for (c = 0; c < ir->pull->ncoord; c++)
4274 if (ir->pull->coord[c].eGeom == epullgDIRPBC &&
4275 ir->pull->coord[c].vec[m] != 0)
4277 gmx_fatal(FARGS, "Can not have dynamic box while using pull geometry '%s' (dim %c)", EPULLGEOM(ir->pull->coord[c].eGeom), 'x'+m);
4288 void double_check(t_inputrec *ir, matrix box,
4289 gmx_bool bHasNormalConstraints,
4290 gmx_bool bHasAnyConstraints,
4295 char warn_buf[STRLEN];
4298 ptr = check_box(ir->ePBC, box);
4301 warning_error(wi, ptr);
4304 if (bHasNormalConstraints && ir->eConstrAlg == econtSHAKE)
4306 if (ir->shake_tol <= 0.0)
4308 sprintf(warn_buf, "ERROR: shake-tol must be > 0 instead of %g\n",
4310 warning_error(wi, warn_buf);
4313 if (IR_TWINRANGE(*ir) && ir->nstlist > 1)
4315 sprintf(warn_buf, "With twin-range cut-off's and SHAKE the virial and the pressure are incorrect.");
4316 if (ir->epc == epcNO)
4318 warning(wi, warn_buf);
4322 warning_error(wi, warn_buf);
4327 if ( (ir->eConstrAlg == econtLINCS) && bHasNormalConstraints)
4329 /* If we have Lincs constraints: */
4330 if (ir->eI == eiMD && ir->etc == etcNO &&
4331 ir->eConstrAlg == econtLINCS && ir->nLincsIter == 1)
4333 sprintf(warn_buf, "For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
4334 warning_note(wi, warn_buf);
4337 if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder < 8))
4339 sprintf(warn_buf, "For accurate %s with LINCS constraints, lincs-order should be 8 or more.", ei_names[ir->eI]);
4340 warning_note(wi, warn_buf);
4342 if (ir->epc == epcMTTK)
4344 warning_error(wi, "MTTK not compatible with lincs -- use shake instead.");
4348 if (bHasAnyConstraints && ir->epc == epcMTTK)
4350 warning_error(wi, "Constraints are not implemented with MTTK pressure control.");
4353 if (ir->LincsWarnAngle > 90.0)
4355 sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");
4356 warning(wi, warn_buf);
4357 ir->LincsWarnAngle = 90.0;
4360 if (ir->ePBC != epbcNONE)
4362 if (ir->nstlist == 0)
4364 warning(wi, "With nstlist=0 atoms are only put into the box at step 0, therefore drifting atoms might cause the simulation to crash.");
4366 bTWIN = (ir->rlistlong > ir->rlist);
4367 if (ir->ns_type == ensGRID)
4369 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
4371 sprintf(warn_buf, "ERROR: The cut-off length is longer than half the shortest box vector or longer than the smallest box diagonal element. Increase the box size or decrease %s.\n",
4372 bTWIN ? (ir->rcoulomb == ir->rlistlong ? "rcoulomb" : "rvdw") : "rlist");
4373 warning_error(wi, warn_buf);
4378 min_size = min(box[XX][XX], min(box[YY][YY], box[ZZ][ZZ]));
4379 if (2*ir->rlistlong >= min_size)
4381 sprintf(warn_buf, "ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist.");
4382 warning_error(wi, warn_buf);
4385 fprintf(stderr, "Grid search might allow larger cut-off's than simple search with triclinic boxes.");
4392 void check_chargegroup_radii(const gmx_mtop_t *mtop, const t_inputrec *ir,
4396 real rvdw1, rvdw2, rcoul1, rcoul2;
4397 char warn_buf[STRLEN];
4399 calc_chargegroup_radii(mtop, x, &rvdw1, &rvdw2, &rcoul1, &rcoul2);
4403 printf("Largest charge group radii for Van der Waals: %5.3f, %5.3f nm\n",
4408 printf("Largest charge group radii for Coulomb: %5.3f, %5.3f nm\n",
4414 if (rvdw1 + rvdw2 > ir->rlist ||
4415 rcoul1 + rcoul2 > ir->rlist)
4418 "The sum of the two largest charge group radii (%f) "
4419 "is larger than rlist (%f)\n",
4420 max(rvdw1+rvdw2, rcoul1+rcoul2), ir->rlist);
4421 warning(wi, warn_buf);
4425 /* Here we do not use the zero at cut-off macro,
4426 * since user defined interactions might purposely
4427 * not be zero at the cut-off.
4429 if (ir_vdw_is_zero_at_cutoff(ir) &&
4430 rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw)
4432 sprintf(warn_buf, "The sum of the two largest charge group "
4433 "radii (%f) is larger than %s (%f) - rvdw (%f).\n"
4434 "With exact cut-offs, better performance can be "
4435 "obtained with cutoff-scheme = %s, because it "
4436 "does not use charge groups at all.",
4438 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4439 ir->rlistlong, ir->rvdw,
4440 ecutscheme_names[ecutsVERLET]);
4443 warning(wi, warn_buf);
4447 warning_note(wi, warn_buf);
4450 if (ir_coulomb_is_zero_at_cutoff(ir) &&
4451 rcoul1 + rcoul2 > ir->rlistlong - ir->rcoulomb)
4453 sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than %s (%f) - rcoulomb (%f).\n"
4454 "With exact cut-offs, better performance can be obtained with cutoff-scheme = %s, because it does not use charge groups at all.",
4456 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4457 ir->rlistlong, ir->rcoulomb,
4458 ecutscheme_names[ecutsVERLET]);
4461 warning(wi, warn_buf);
4465 warning_note(wi, warn_buf);