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45 #include "gromacs/utility/smalloc.h"
49 #include "gmx_fatal.h"
53 #include "gromacs/utility/cstringutil.h"
62 #include "mtop_util.h"
63 #include "chargegroup.h"
65 #include "calc_verletbuf.h"
70 /* Resource parameters
71 * Do not change any of these until you read the instruction
72 * in readinp.h. Some cpp's do not take spaces after the backslash
73 * (like the c-shell), which will give you a very weird compiler
77 typedef struct t_inputrec_strings
79 char tcgrps[STRLEN], tau_t[STRLEN], ref_t[STRLEN],
80 acc[STRLEN], accgrps[STRLEN], freeze[STRLEN], frdim[STRLEN],
81 energy[STRLEN], user1[STRLEN], user2[STRLEN], vcm[STRLEN], x_compressed_groups[STRLEN],
82 couple_moltype[STRLEN], orirefitgrp[STRLEN], egptable[STRLEN], egpexcl[STRLEN],
83 wall_atomtype[STRLEN], wall_density[STRLEN], deform[STRLEN], QMMM[STRLEN],
85 char fep_lambda[efptNR][STRLEN];
86 char lambda_weights[STRLEN];
89 char anneal[STRLEN], anneal_npoints[STRLEN],
90 anneal_time[STRLEN], anneal_temp[STRLEN];
91 char QMmethod[STRLEN], QMbasis[STRLEN], QMcharge[STRLEN], QMmult[STRLEN],
92 bSH[STRLEN], CASorbitals[STRLEN], CASelectrons[STRLEN], SAon[STRLEN],
93 SAoff[STRLEN], SAsteps[STRLEN], bTS[STRLEN], bOPT[STRLEN];
94 char efield_x[STRLEN], efield_xt[STRLEN], efield_y[STRLEN],
95 efield_yt[STRLEN], efield_z[STRLEN], efield_zt[STRLEN];
97 } gmx_inputrec_strings;
99 static gmx_inputrec_strings *is = NULL;
101 void init_inputrec_strings()
105 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.");
110 void done_inputrec_strings()
116 static char swapgrp[STRLEN], splitgrp0[STRLEN], splitgrp1[STRLEN], solgrp[STRLEN];
119 egrptpALL, /* All particles have to be a member of a group. */
120 egrptpALL_GENREST, /* A rest group with name is generated for particles *
121 * that are not part of any group. */
122 egrptpPART, /* As egrptpALL_GENREST, but no name is generated *
123 * for the rest group. */
124 egrptpONE /* Merge all selected groups into one group, *
125 * make a rest group for the remaining particles. */
128 static const char *constraints[eshNR+1] = {
129 "none", "h-bonds", "all-bonds", "h-angles", "all-angles", NULL
132 static const char *couple_lam[ecouplamNR+1] = {
133 "vdw-q", "vdw", "q", "none", NULL
136 void init_ir(t_inputrec *ir, t_gromppopts *opts)
138 snew(opts->include, STRLEN);
139 snew(opts->define, STRLEN);
140 snew(ir->fepvals, 1);
141 snew(ir->expandedvals, 1);
142 snew(ir->simtempvals, 1);
145 static void GetSimTemps(int ntemps, t_simtemp *simtemp, double *temperature_lambdas)
150 for (i = 0; i < ntemps; i++)
152 /* simple linear scaling -- allows more control */
153 if (simtemp->eSimTempScale == esimtempLINEAR)
155 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*temperature_lambdas[i];
157 else if (simtemp->eSimTempScale == esimtempGEOMETRIC) /* should give roughly equal acceptance for constant heat capacity . . . */
159 simtemp->temperatures[i] = simtemp->simtemp_low * pow(simtemp->simtemp_high/simtemp->simtemp_low, (1.0*i)/(ntemps-1));
161 else if (simtemp->eSimTempScale == esimtempEXPONENTIAL)
163 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*((exp(temperature_lambdas[i])-1)/(exp(1.0)-1));
168 sprintf(errorstr, "eSimTempScale=%d not defined", simtemp->eSimTempScale);
169 gmx_fatal(FARGS, errorstr);
176 static void _low_check(gmx_bool b, char *s, warninp_t wi)
180 warning_error(wi, s);
184 static void check_nst(const char *desc_nst, int nst,
185 const char *desc_p, int *p,
190 if (*p > 0 && *p % nst != 0)
192 /* Round up to the next multiple of nst */
193 *p = ((*p)/nst + 1)*nst;
194 sprintf(buf, "%s should be a multiple of %s, changing %s to %d\n",
195 desc_p, desc_nst, desc_p, *p);
200 static gmx_bool ir_NVE(const t_inputrec *ir)
202 return ((ir->eI == eiMD || EI_VV(ir->eI)) && ir->etc == etcNO);
205 static int lcd(int n1, int n2)
210 for (i = 2; (i <= n1 && i <= n2); i++)
212 if (n1 % i == 0 && n2 % i == 0)
221 static void process_interaction_modifier(const t_inputrec *ir, int *eintmod)
223 if (*eintmod == eintmodPOTSHIFT_VERLET)
225 if (ir->cutoff_scheme == ecutsVERLET)
227 *eintmod = eintmodPOTSHIFT;
231 *eintmod = eintmodNONE;
236 void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
238 /* Check internal consistency.
239 * NOTE: index groups are not set here yet, don't check things
240 * like temperature coupling group options here, but in triple_check
243 /* Strange macro: first one fills the err_buf, and then one can check
244 * the condition, which will print the message and increase the error
247 #define CHECK(b) _low_check(b, err_buf, wi)
248 char err_buf[256], warn_buf[STRLEN];
254 t_lambda *fep = ir->fepvals;
255 t_expanded *expand = ir->expandedvals;
257 set_warning_line(wi, mdparin, -1);
259 /* BASIC CUT-OFF STUFF */
260 if (ir->rcoulomb < 0)
262 warning_error(wi, "rcoulomb should be >= 0");
266 warning_error(wi, "rvdw should be >= 0");
269 !(ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0))
271 warning_error(wi, "rlist should be >= 0");
274 process_interaction_modifier(ir, &ir->coulomb_modifier);
275 process_interaction_modifier(ir, &ir->vdw_modifier);
277 if (ir->cutoff_scheme == ecutsGROUP)
280 "The group cutoff scheme is deprecated in Gromacs 5.0 and will be removed in a future "
281 "release when all interaction forms are supported for the verlet scheme. The verlet "
282 "scheme already scales better, and it is compatible with GPUs and other accelerators.");
284 /* BASIC CUT-OFF STUFF */
285 if (ir->rlist == 0 ||
286 !((ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > ir->rlist) ||
287 (ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > ir->rlist)))
289 /* No switched potential and/or no twin-range:
290 * we can set the long-range cut-off to the maximum of the other cut-offs.
292 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
294 else if (ir->rlistlong < 0)
296 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
297 sprintf(warn_buf, "rlistlong was not set, setting it to %g (no buffer)",
299 warning(wi, warn_buf);
301 if (ir->rlistlong == 0 && ir->ePBC != epbcNONE)
303 warning_error(wi, "Can not have an infinite cut-off with PBC");
305 if (ir->rlistlong > 0 && (ir->rlist == 0 || ir->rlistlong < ir->rlist))
307 warning_error(wi, "rlistlong can not be shorter than rlist");
309 if (IR_TWINRANGE(*ir) && ir->nstlist <= 0)
311 warning_error(wi, "Can not have nstlist<=0 with twin-range interactions");
315 if (ir->rlistlong == ir->rlist)
319 else if (ir->rlistlong > ir->rlist && ir->nstcalclr == 0)
321 warning_error(wi, "With different cutoffs for electrostatics and VdW, nstcalclr must be -1 or a positive number");
324 if (ir->cutoff_scheme == ecutsVERLET)
328 /* Normal Verlet type neighbor-list, currently only limited feature support */
329 if (inputrec2nboundeddim(ir) < 3)
331 warning_error(wi, "With Verlet lists only full pbc or pbc=xy with walls is supported");
333 if (ir->rcoulomb != ir->rvdw)
335 warning_error(wi, "With Verlet lists rcoulomb!=rvdw is not supported");
337 if (ir->vdwtype == evdwSHIFT || ir->vdwtype == evdwSWITCH)
339 if (ir->vdw_modifier == eintmodNONE ||
340 ir->vdw_modifier == eintmodPOTSHIFT)
342 ir->vdw_modifier = (ir->vdwtype == evdwSHIFT ? eintmodFORCESWITCH : eintmodPOTSWITCH);
344 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]);
345 warning_note(wi, warn_buf);
347 ir->vdwtype = evdwCUT;
351 sprintf(warn_buf, "Unsupported combination of vdwtype=%s and vdw_modifier=%s", evdw_names[ir->vdwtype], eintmod_names[ir->vdw_modifier]);
352 warning_error(wi, warn_buf);
356 if (!(ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME))
358 warning_error(wi, "With Verlet lists only cut-off and PME LJ interactions are supported");
360 if (!(ir->coulombtype == eelCUT ||
361 (EEL_RF(ir->coulombtype) && ir->coulombtype != eelRF_NEC) ||
362 EEL_PME(ir->coulombtype) || ir->coulombtype == eelEWALD))
364 warning_error(wi, "With Verlet lists only cut-off, reaction-field, PME and Ewald electrostatics are supported");
366 if (!(ir->coulomb_modifier == eintmodNONE ||
367 ir->coulomb_modifier == eintmodPOTSHIFT))
369 sprintf(warn_buf, "coulomb_modifier=%s is not supported with the Verlet cut-off scheme", eintmod_names[ir->coulomb_modifier]);
370 warning_error(wi, warn_buf);
373 if (ir->nstlist <= 0)
375 warning_error(wi, "With Verlet lists nstlist should be larger than 0");
378 if (ir->nstlist < 10)
380 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.");
383 rc_max = max(ir->rvdw, ir->rcoulomb);
385 if (ir->verletbuf_tol <= 0)
387 if (ir->verletbuf_tol == 0)
389 warning_error(wi, "Can not have Verlet buffer tolerance of exactly 0");
392 if (ir->rlist < rc_max)
394 warning_error(wi, "With verlet lists rlist can not be smaller than rvdw or rcoulomb");
397 if (ir->rlist == rc_max && ir->nstlist > 1)
399 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.");
404 if (ir->rlist > rc_max)
406 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.");
409 if (ir->nstlist == 1)
411 /* No buffer required */
416 if (EI_DYNAMICS(ir->eI))
418 if (inputrec2nboundeddim(ir) < 3)
420 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.");
422 /* Set rlist temporarily so we can continue processing */
427 /* Set the buffer to 5% of the cut-off */
428 ir->rlist = (1.0 + verlet_buffer_ratio_nodynamics)*rc_max;
433 /* No twin-range calculations with Verlet lists */
434 ir->rlistlong = ir->rlist;
437 if (ir->nstcalclr == -1)
439 /* if rlist=rlistlong, this will later be changed to nstcalclr=0 */
440 ir->nstcalclr = ir->nstlist;
442 else if (ir->nstcalclr > 0)
444 if (ir->nstlist > 0 && (ir->nstlist % ir->nstcalclr != 0))
446 warning_error(wi, "nstlist must be evenly divisible by nstcalclr. Use nstcalclr = -1 to automatically follow nstlist");
449 else if (ir->nstcalclr < -1)
451 warning_error(wi, "nstcalclr must be a positive number (divisor of nstcalclr), or -1 to follow nstlist.");
454 if (EEL_PME(ir->coulombtype) && ir->rcoulomb > ir->rvdw && ir->nstcalclr > 1)
456 warning_error(wi, "When used with PME, the long-range component of twin-range interactions must be updated every step (nstcalclr)");
459 /* GENERAL INTEGRATOR STUFF */
460 if (!(ir->eI == eiMD || EI_VV(ir->eI)))
464 if (ir->eI == eiVVAK)
466 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]);
467 warning_note(wi, warn_buf);
469 if (!EI_DYNAMICS(ir->eI))
473 if (EI_DYNAMICS(ir->eI))
475 if (ir->nstcalcenergy < 0)
477 ir->nstcalcenergy = ir_optimal_nstcalcenergy(ir);
478 if (ir->nstenergy != 0 && ir->nstenergy < ir->nstcalcenergy)
480 /* nstcalcenergy larger than nstener does not make sense.
481 * We ideally want nstcalcenergy=nstener.
485 ir->nstcalcenergy = lcd(ir->nstenergy, ir->nstlist);
489 ir->nstcalcenergy = ir->nstenergy;
493 else if ( (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy) ||
494 (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
495 (ir->nstcalcenergy > ir->fepvals->nstdhdl) ) )
498 const char *nsten = "nstenergy";
499 const char *nstdh = "nstdhdl";
500 const char *min_name = nsten;
501 int min_nst = ir->nstenergy;
503 /* find the smallest of ( nstenergy, nstdhdl ) */
504 if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
505 (ir->nstenergy == 0 || ir->fepvals->nstdhdl < ir->nstenergy))
507 min_nst = ir->fepvals->nstdhdl;
510 /* If the user sets nstenergy small, we should respect that */
512 "Setting nstcalcenergy (%d) equal to %s (%d)",
513 ir->nstcalcenergy, min_name, min_nst);
514 warning_note(wi, warn_buf);
515 ir->nstcalcenergy = min_nst;
518 if (ir->epc != epcNO)
520 if (ir->nstpcouple < 0)
522 ir->nstpcouple = ir_optimal_nstpcouple(ir);
525 if (IR_TWINRANGE(*ir))
527 check_nst("nstlist", ir->nstlist,
528 "nstcalcenergy", &ir->nstcalcenergy, wi);
529 if (ir->epc != epcNO)
531 check_nst("nstlist", ir->nstlist,
532 "nstpcouple", &ir->nstpcouple, wi);
536 if (ir->nstcalcenergy > 0)
538 if (ir->efep != efepNO)
540 /* nstdhdl should be a multiple of nstcalcenergy */
541 check_nst("nstcalcenergy", ir->nstcalcenergy,
542 "nstdhdl", &ir->fepvals->nstdhdl, wi);
543 /* nstexpanded should be a multiple of nstcalcenergy */
544 check_nst("nstcalcenergy", ir->nstcalcenergy,
545 "nstexpanded", &ir->expandedvals->nstexpanded, wi);
547 /* for storing exact averages nstenergy should be
548 * a multiple of nstcalcenergy
550 check_nst("nstcalcenergy", ir->nstcalcenergy,
551 "nstenergy", &ir->nstenergy, wi);
556 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
557 ir->bContinuation && ir->ld_seed != -1)
559 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)");
565 sprintf(err_buf, "TPI only works with pbc = %s", epbc_names[epbcXYZ]);
566 CHECK(ir->ePBC != epbcXYZ);
567 sprintf(err_buf, "TPI only works with ns = %s", ens_names[ensGRID]);
568 CHECK(ir->ns_type != ensGRID);
569 sprintf(err_buf, "with TPI nstlist should be larger than zero");
570 CHECK(ir->nstlist <= 0);
571 sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
572 CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
576 if ( (opts->nshake > 0) && (opts->bMorse) )
579 "Using morse bond-potentials while constraining bonds is useless");
580 warning(wi, warn_buf);
583 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
584 ir->bContinuation && ir->ld_seed != -1)
586 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)");
588 /* verify simulated tempering options */
592 gmx_bool bAllTempZero = TRUE;
593 for (i = 0; i < fep->n_lambda; i++)
595 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]);
596 CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
597 if (fep->all_lambda[efptTEMPERATURE][i] > 0)
599 bAllTempZero = FALSE;
602 sprintf(err_buf, "if simulated tempering is on, temperature-lambdas may not be all zero");
603 CHECK(bAllTempZero == TRUE);
605 sprintf(err_buf, "Simulated tempering is currently only compatible with md-vv");
606 CHECK(ir->eI != eiVV);
608 /* check compatability of the temperature coupling with simulated tempering */
610 if (ir->etc == etcNOSEHOOVER)
612 sprintf(warn_buf, "Nose-Hoover based temperature control such as [%s] my not be entirelyconsistent with simulated tempering", etcoupl_names[ir->etc]);
613 warning_note(wi, warn_buf);
616 /* check that the temperatures make sense */
618 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);
619 CHECK(ir->simtempvals->simtemp_high <= ir->simtempvals->simtemp_low);
621 sprintf(err_buf, "Higher simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_high);
622 CHECK(ir->simtempvals->simtemp_high <= 0);
624 sprintf(err_buf, "Lower simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_low);
625 CHECK(ir->simtempvals->simtemp_low <= 0);
628 /* verify free energy options */
630 if (ir->efep != efepNO)
633 sprintf(err_buf, "The soft-core power is %d and can only be 1 or 2",
635 CHECK(fep->sc_alpha != 0 && fep->sc_power != 1 && fep->sc_power != 2);
637 sprintf(err_buf, "The soft-core sc-r-power is %d and can only be 6 or 48",
638 (int)fep->sc_r_power);
639 CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0 && fep->sc_r_power != 48.0);
641 sprintf(err_buf, "Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero", fep->delta_lambda);
642 CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
644 sprintf(err_buf, "Can't use postive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
645 CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
647 sprintf(err_buf, "Can only use expanded ensemble with md-vv for now; should be supported for other integrators in 5.0");
648 CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
650 sprintf(err_buf, "Free-energy not implemented for Ewald");
651 CHECK(ir->coulombtype == eelEWALD);
653 /* check validty of lambda inputs */
654 if (fep->n_lambda == 0)
656 /* Clear output in case of no states:*/
657 sprintf(err_buf, "init-lambda-state set to %d: no lambda states are defined.", fep->init_fep_state);
658 CHECK((fep->init_fep_state >= 0) && (fep->n_lambda == 0));
662 sprintf(err_buf, "initial thermodynamic state %d does not exist, only goes to %d", fep->init_fep_state, fep->n_lambda-1);
663 CHECK((fep->init_fep_state >= fep->n_lambda));
666 sprintf(err_buf, "Lambda state must be set, either with init-lambda-state or with init-lambda");
667 CHECK((fep->init_fep_state < 0) && (fep->init_lambda < 0));
669 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",
670 fep->init_lambda, fep->init_fep_state);
671 CHECK((fep->init_fep_state >= 0) && (fep->init_lambda >= 0));
675 if ((fep->init_lambda >= 0) && (fep->delta_lambda == 0))
679 for (i = 0; i < efptNR; i++)
681 if (fep->separate_dvdl[i])
686 if (n_lambda_terms > 1)
688 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.");
689 warning(wi, warn_buf);
692 if (n_lambda_terms < 2 && fep->n_lambda > 0)
695 "init-lambda is deprecated for setting lambda state (except for slow growth). Use init-lambda-state instead.");
699 for (j = 0; j < efptNR; j++)
701 for (i = 0; i < fep->n_lambda; i++)
703 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]);
704 CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
708 if ((fep->sc_alpha > 0) && (!fep->bScCoul))
710 for (i = 0; i < fep->n_lambda; i++)
712 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],
713 fep->all_lambda[efptCOUL][i]);
714 CHECK((fep->sc_alpha > 0) &&
715 (((fep->all_lambda[efptCOUL][i] > 0.0) &&
716 (fep->all_lambda[efptCOUL][i] < 1.0)) &&
717 ((fep->all_lambda[efptVDW][i] > 0.0) &&
718 (fep->all_lambda[efptVDW][i] < 1.0))));
722 if ((fep->bScCoul) && (EEL_PME(ir->coulombtype)))
724 real sigma, lambda, r_sc;
727 /* Maximum estimate for A and B charges equal with lambda power 1 */
729 r_sc = pow(lambda*fep->sc_alpha*pow(sigma/ir->rcoulomb, fep->sc_r_power) + 1.0, 1.0/fep->sc_r_power);
730 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.",
732 sigma, lambda, r_sc - 1.0, ir->ewald_rtol);
733 warning_note(wi, warn_buf);
736 /* Free Energy Checks -- In an ideal world, slow growth and FEP would
737 be treated differently, but that's the next step */
739 for (i = 0; i < efptNR; i++)
741 for (j = 0; j < fep->n_lambda; j++)
743 sprintf(err_buf, "%s[%d] must be between 0 and 1", efpt_names[i], j);
744 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
749 if ((ir->bSimTemp) || (ir->efep == efepEXPANDED))
752 expand = ir->expandedvals;
754 /* checking equilibration of weights inputs for validity */
756 sprintf(err_buf, "weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal to %s",
757 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
758 CHECK((expand->equil_n_at_lam > 0) && (expand->elmceq != elmceqNUMATLAM));
760 sprintf(err_buf, "weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to %s",
761 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
762 CHECK((expand->equil_samples > 0) && (expand->elmceq != elmceqSAMPLES));
764 sprintf(err_buf, "weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
765 expand->equil_steps, elmceq_names[elmceqSTEPS]);
766 CHECK((expand->equil_steps > 0) && (expand->elmceq != elmceqSTEPS));
768 sprintf(err_buf, "weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
769 expand->equil_samples, elmceq_names[elmceqWLDELTA]);
770 CHECK((expand->equil_wl_delta > 0) && (expand->elmceq != elmceqWLDELTA));
772 sprintf(err_buf, "weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
773 expand->equil_ratio, elmceq_names[elmceqRATIO]);
774 CHECK((expand->equil_ratio > 0) && (expand->elmceq != elmceqRATIO));
776 sprintf(err_buf, "weight-equil-number-all-lambda (%d) must be a positive integer if lmc-weights-equil=%s",
777 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
778 CHECK((expand->equil_n_at_lam <= 0) && (expand->elmceq == elmceqNUMATLAM));
780 sprintf(err_buf, "weight-equil-number-samples (%d) must be a positive integer if lmc-weights-equil=%s",
781 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
782 CHECK((expand->equil_samples <= 0) && (expand->elmceq == elmceqSAMPLES));
784 sprintf(err_buf, "weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
785 expand->equil_steps, elmceq_names[elmceqSTEPS]);
786 CHECK((expand->equil_steps <= 0) && (expand->elmceq == elmceqSTEPS));
788 sprintf(err_buf, "weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
789 expand->equil_wl_delta, elmceq_names[elmceqWLDELTA]);
790 CHECK((expand->equil_wl_delta <= 0) && (expand->elmceq == elmceqWLDELTA));
792 sprintf(err_buf, "weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
793 expand->equil_ratio, elmceq_names[elmceqRATIO]);
794 CHECK((expand->equil_ratio <= 0) && (expand->elmceq == elmceqRATIO));
796 sprintf(err_buf, "lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
797 elmceq_names[elmceqWLDELTA], elamstats_names[elamstatsWL], elamstats_names[elamstatsWWL]);
798 CHECK((expand->elmceq == elmceqWLDELTA) && (!EWL(expand->elamstats)));
800 sprintf(err_buf, "lmc-repeats (%d) must be greater than 0", expand->lmc_repeats);
801 CHECK((expand->lmc_repeats <= 0));
802 sprintf(err_buf, "minimum-var-min (%d) must be greater than 0", expand->minvarmin);
803 CHECK((expand->minvarmin <= 0));
804 sprintf(err_buf, "weight-c-range (%d) must be greater or equal to 0", expand->c_range);
805 CHECK((expand->c_range < 0));
806 sprintf(err_buf, "init-lambda-state (%d) must be zero if lmc-forced-nstart (%d)> 0 and lmc-move != 'no'",
807 fep->init_fep_state, expand->lmc_forced_nstart);
808 CHECK((fep->init_fep_state != 0) && (expand->lmc_forced_nstart > 0) && (expand->elmcmove != elmcmoveNO));
809 sprintf(err_buf, "lmc-forced-nstart (%d) must not be negative", expand->lmc_forced_nstart);
810 CHECK((expand->lmc_forced_nstart < 0));
811 sprintf(err_buf, "init-lambda-state (%d) must be in the interval [0,number of lambdas)", fep->init_fep_state);
812 CHECK((fep->init_fep_state < 0) || (fep->init_fep_state >= fep->n_lambda));
814 sprintf(err_buf, "init-wl-delta (%f) must be greater than or equal to 0", expand->init_wl_delta);
815 CHECK((expand->init_wl_delta < 0));
816 sprintf(err_buf, "wl-ratio (%f) must be between 0 and 1", expand->wl_ratio);
817 CHECK((expand->wl_ratio <= 0) || (expand->wl_ratio >= 1));
818 sprintf(err_buf, "wl-scale (%f) must be between 0 and 1", expand->wl_scale);
819 CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
821 /* if there is no temperature control, we need to specify an MC temperature */
822 sprintf(err_buf, "If there is no temperature control, and lmc-mcmove!= 'no',mc_temperature must be set to a positive number");
823 if (expand->nstTij > 0)
825 sprintf(err_buf, "nst-transition-matrix (%d) must be an integer multiple of nstlog (%d)",
826 expand->nstTij, ir->nstlog);
827 CHECK((mod(expand->nstTij, ir->nstlog) != 0));
832 sprintf(err_buf, "walls only work with pbc=%s", epbc_names[epbcXY]);
833 CHECK(ir->nwall && ir->ePBC != epbcXY);
836 if (ir->ePBC != epbcXYZ && ir->nwall != 2)
838 if (ir->ePBC == epbcNONE)
840 if (ir->epc != epcNO)
842 warning(wi, "Turning off pressure coupling for vacuum system");
848 sprintf(err_buf, "Can not have pressure coupling with pbc=%s",
849 epbc_names[ir->ePBC]);
850 CHECK(ir->epc != epcNO);
852 sprintf(err_buf, "Can not have Ewald with pbc=%s", epbc_names[ir->ePBC]);
853 CHECK(EEL_FULL(ir->coulombtype));
855 sprintf(err_buf, "Can not have dispersion correction with pbc=%s",
856 epbc_names[ir->ePBC]);
857 CHECK(ir->eDispCorr != edispcNO);
860 if (ir->rlist == 0.0)
862 sprintf(err_buf, "can only have neighborlist cut-off zero (=infinite)\n"
863 "with coulombtype = %s or coulombtype = %s\n"
864 "without periodic boundary conditions (pbc = %s) and\n"
865 "rcoulomb and rvdw set to zero",
866 eel_names[eelCUT], eel_names[eelUSER], epbc_names[epbcNONE]);
867 CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER)) ||
868 (ir->ePBC != epbcNONE) ||
869 (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
873 warning_error(wi, "Can not have heuristic neighborlist updates without cut-off");
877 warning_note(wi, "Simulating without cut-offs can be (slightly) faster with nstlist=0, nstype=simple and only one MPI rank");
882 if (ir->nstcomm == 0)
884 ir->comm_mode = ecmNO;
886 if (ir->comm_mode != ecmNO)
890 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");
891 ir->nstcomm = abs(ir->nstcomm);
894 if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy)
896 warning_note(wi, "nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy");
897 ir->nstcomm = ir->nstcalcenergy;
900 if (ir->comm_mode == ecmANGULAR)
902 sprintf(err_buf, "Can not remove the rotation around the center of mass with periodic molecules");
903 CHECK(ir->bPeriodicMols);
904 if (ir->ePBC != epbcNONE)
906 warning(wi, "Removing the rotation around the center of mass in a periodic system (this is not a problem when you have only one molecule).");
911 if (EI_STATE_VELOCITY(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR)
913 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.");
916 sprintf(err_buf, "Twin-range neighbour searching (NS) with simple NS"
917 " algorithm not implemented");
918 CHECK(((ir->rcoulomb > ir->rlist) || (ir->rvdw > ir->rlist))
919 && (ir->ns_type == ensSIMPLE));
921 /* TEMPERATURE COUPLING */
922 if (ir->etc == etcYES)
924 ir->etc = etcBERENDSEN;
925 warning_note(wi, "Old option for temperature coupling given: "
926 "changing \"yes\" to \"Berendsen\"\n");
929 if ((ir->etc == etcNOSEHOOVER) || (ir->epc == epcMTTK))
931 if (ir->opts.nhchainlength < 1)
933 sprintf(warn_buf, "number of Nose-Hoover chains (currently %d) cannot be less than 1,reset to 1\n", ir->opts.nhchainlength);
934 ir->opts.nhchainlength = 1;
935 warning(wi, warn_buf);
938 if (ir->etc == etcNOSEHOOVER && !EI_VV(ir->eI) && ir->opts.nhchainlength > 1)
940 warning_note(wi, "leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1");
941 ir->opts.nhchainlength = 1;
946 ir->opts.nhchainlength = 0;
949 if (ir->eI == eiVVAK)
951 sprintf(err_buf, "%s implemented primarily for validation, and requires nsttcouple = 1 and nstpcouple = 1.",
953 CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
956 if (ETC_ANDERSEN(ir->etc))
958 sprintf(err_buf, "%s temperature control not supported for integrator %s.", etcoupl_names[ir->etc], ei_names[ir->eI]);
959 CHECK(!(EI_VV(ir->eI)));
961 if (ir->nstcomm > 0 && (ir->etc == etcANDERSEN))
963 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]);
964 warning_note(wi, warn_buf);
967 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]);
968 CHECK(ir->nstcomm > 1 && (ir->etc == etcANDERSEN));
971 if (ir->etc == etcBERENDSEN)
973 sprintf(warn_buf, "The %s thermostat does not generate the correct kinetic energy distribution. You might want to consider using the %s thermostat.",
974 ETCOUPLTYPE(ir->etc), ETCOUPLTYPE(etcVRESCALE));
975 warning_note(wi, warn_buf);
978 if ((ir->etc == etcNOSEHOOVER || ETC_ANDERSEN(ir->etc))
979 && ir->epc == epcBERENDSEN)
981 sprintf(warn_buf, "Using Berendsen pressure coupling invalidates the "
982 "true ensemble for the thermostat");
983 warning(wi, warn_buf);
986 /* PRESSURE COUPLING */
987 if (ir->epc == epcISOTROPIC)
989 ir->epc = epcBERENDSEN;
990 warning_note(wi, "Old option for pressure coupling given: "
991 "changing \"Isotropic\" to \"Berendsen\"\n");
994 if (ir->epc != epcNO)
996 dt_pcoupl = ir->nstpcouple*ir->delta_t;
998 sprintf(err_buf, "tau-p must be > 0 instead of %g\n", ir->tau_p);
999 CHECK(ir->tau_p <= 0);
1001 if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc))
1003 sprintf(warn_buf, "For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
1004 EPCOUPLTYPE(ir->epc), ir->tau_p, pcouple_min_integration_steps(ir->epc), dt_pcoupl);
1005 warning(wi, warn_buf);
1008 sprintf(err_buf, "compressibility must be > 0 when using pressure"
1009 " coupling %s\n", EPCOUPLTYPE(ir->epc));
1010 CHECK(ir->compress[XX][XX] < 0 || ir->compress[YY][YY] < 0 ||
1011 ir->compress[ZZ][ZZ] < 0 ||
1012 (trace(ir->compress) == 0 && ir->compress[YY][XX] <= 0 &&
1013 ir->compress[ZZ][XX] <= 0 && ir->compress[ZZ][YY] <= 0));
1015 if (epcPARRINELLORAHMAN == ir->epc && opts->bGenVel)
1018 "You are generating velocities so I am assuming you "
1019 "are equilibrating a system. You are using "
1020 "%s pressure coupling, but this can be "
1021 "unstable for equilibration. If your system crashes, try "
1022 "equilibrating first with Berendsen pressure coupling. If "
1023 "you are not equilibrating the system, you can probably "
1024 "ignore this warning.",
1025 epcoupl_names[ir->epc]);
1026 warning(wi, warn_buf);
1032 if (ir->epc > epcNO)
1034 if ((ir->epc != epcBERENDSEN) && (ir->epc != epcMTTK))
1036 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.");
1042 if (ir->epc == epcMTTK)
1044 warning_error(wi, "MTTK pressure coupling requires a Velocity-verlet integrator");
1048 /* ELECTROSTATICS */
1049 /* More checks are in triple check (grompp.c) */
1051 if (ir->coulombtype == eelSWITCH)
1053 sprintf(warn_buf, "coulombtype = %s is only for testing purposes and can lead to serious "
1054 "artifacts, advice: use coulombtype = %s",
1055 eel_names[ir->coulombtype],
1056 eel_names[eelRF_ZERO]);
1057 warning(wi, warn_buf);
1060 if (ir->epsilon_r != 1 && ir->implicit_solvent == eisGBSA)
1062 sprintf(warn_buf, "epsilon-r = %g with GB implicit solvent, will use this value for inner dielectric", ir->epsilon_r);
1063 warning_note(wi, warn_buf);
1066 if (EEL_RF(ir->coulombtype) && ir->epsilon_rf == 1 && ir->epsilon_r != 1)
1068 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);
1069 warning(wi, warn_buf);
1070 ir->epsilon_rf = ir->epsilon_r;
1071 ir->epsilon_r = 1.0;
1074 if (getenv("GMX_DO_GALACTIC_DYNAMICS") == NULL)
1076 sprintf(err_buf, "epsilon-r must be >= 0 instead of %g\n", ir->epsilon_r);
1077 CHECK(ir->epsilon_r < 0);
1080 if (EEL_RF(ir->coulombtype))
1082 /* reaction field (at the cut-off) */
1084 if (ir->coulombtype == eelRF_ZERO)
1086 sprintf(warn_buf, "With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
1087 eel_names[ir->coulombtype]);
1088 CHECK(ir->epsilon_rf != 0);
1089 ir->epsilon_rf = 0.0;
1092 sprintf(err_buf, "epsilon-rf must be >= epsilon-r");
1093 CHECK((ir->epsilon_rf < ir->epsilon_r && ir->epsilon_rf != 0) ||
1094 (ir->epsilon_r == 0));
1095 if (ir->epsilon_rf == ir->epsilon_r)
1097 sprintf(warn_buf, "Using epsilon-rf = epsilon-r with %s does not make sense",
1098 eel_names[ir->coulombtype]);
1099 warning(wi, warn_buf);
1102 /* Allow rlist>rcoulomb for tabulated long range stuff. This just
1103 * means the interaction is zero outside rcoulomb, but it helps to
1104 * provide accurate energy conservation.
1106 if (ir_coulomb_might_be_zero_at_cutoff(ir))
1108 if (ir_coulomb_switched(ir))
1111 "With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the potential modifier options!",
1112 eel_names[ir->coulombtype]);
1113 CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
1116 else if (ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype))
1118 if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1120 sprintf(err_buf, "With coulombtype = %s, rcoulomb should be >= rlist unless you use a potential modifier",
1121 eel_names[ir->coulombtype]);
1122 CHECK(ir->rlist > ir->rcoulomb);
1126 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT ||
1127 ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1130 "The switch/shift interaction settings are just for compatibility; you will get better "
1131 "performance from applying potential modifiers to your interactions!\n");
1132 warning_note(wi, warn_buf);
1135 if (ir->coulombtype == eelPMESWITCH || ir->coulomb_modifier == eintmodPOTSWITCH)
1137 if (ir->rcoulomb_switch/ir->rcoulomb < 0.9499)
1139 real percentage = 100*(ir->rcoulomb-ir->rcoulomb_switch)/ir->rcoulomb;
1140 sprintf(warn_buf, "The switching range for 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.",
1141 percentage, ir->rcoulomb_switch, ir->rcoulomb, ir->ewald_rtol);
1142 warning(wi, warn_buf);
1146 if (ir->vdwtype == evdwSWITCH || ir->vdw_modifier == eintmodPOTSWITCH)
1148 if (ir->rvdw_switch == 0)
1150 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.");
1151 warning(wi, warn_buf);
1155 if (EEL_FULL(ir->coulombtype))
1157 if (ir->coulombtype == eelPMESWITCH || ir->coulombtype == eelPMEUSER ||
1158 ir->coulombtype == eelPMEUSERSWITCH)
1160 sprintf(err_buf, "With coulombtype = %s, rcoulomb must be <= rlist",
1161 eel_names[ir->coulombtype]);
1162 CHECK(ir->rcoulomb > ir->rlist);
1164 else if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1166 if (ir->coulombtype == eelPME || ir->coulombtype == eelP3M_AD)
1169 "With coulombtype = %s (without modifier), rcoulomb must be equal to rlist,\n"
1170 "or rlistlong if nstcalclr=1. For optimal energy conservation,consider using\n"
1171 "a potential modifier.", eel_names[ir->coulombtype]);
1172 if (ir->nstcalclr == 1)
1174 CHECK(ir->rcoulomb != ir->rlist && ir->rcoulomb != ir->rlistlong);
1178 CHECK(ir->rcoulomb != ir->rlist);
1184 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1186 if (ir->pme_order < 3)
1188 warning_error(wi, "pme-order can not be smaller than 3");
1192 if (ir->nwall == 2 && EEL_FULL(ir->coulombtype))
1194 if (ir->ewald_geometry == eewg3D)
1196 sprintf(warn_buf, "With pbc=%s you should use ewald-geometry=%s",
1197 epbc_names[ir->ePBC], eewg_names[eewg3DC]);
1198 warning(wi, warn_buf);
1200 /* This check avoids extra pbc coding for exclusion corrections */
1201 sprintf(err_buf, "wall-ewald-zfac should be >= 2");
1202 CHECK(ir->wall_ewald_zfac < 2);
1205 if (ir_vdw_switched(ir))
1207 sprintf(err_buf, "With switched vdw forces or potentials, rvdw-switch must be < rvdw");
1208 CHECK(ir->rvdw_switch >= ir->rvdw);
1210 if (ir->rvdw_switch < 0.5*ir->rvdw)
1212 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.",
1213 ir->rvdw_switch, ir->rvdw);
1214 warning_note(wi, warn_buf);
1217 else if (ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME)
1219 if (ir->cutoff_scheme == ecutsGROUP && ir->vdw_modifier == eintmodNONE)
1221 sprintf(err_buf, "With vdwtype = %s, rvdw must be >= rlist unless you use a potential modifier", evdw_names[ir->vdwtype]);
1222 CHECK(ir->rlist > ir->rvdw);
1226 if (ir->vdwtype == evdwPME)
1228 if (!(ir->vdw_modifier == eintmodNONE || ir->vdw_modifier == eintmodPOTSHIFT))
1230 sprintf(err_buf, "With vdwtype = %s, the only supported modifiers are %s a\
1232 evdw_names[ir->vdwtype],
1233 eintmod_names[eintmodPOTSHIFT],
1234 eintmod_names[eintmodNONE]);
1238 if (ir->cutoff_scheme == ecutsGROUP)
1240 if (((ir->coulomb_modifier != eintmodNONE && ir->rcoulomb == ir->rlist) ||
1241 (ir->vdw_modifier != eintmodNONE && ir->rvdw == ir->rlist)) &&
1244 warning_note(wi, "With exact cut-offs, rlist should be "
1245 "larger than rcoulomb and rvdw, so that there "
1246 "is a buffer region for particle motion "
1247 "between neighborsearch steps");
1250 if (ir_coulomb_is_zero_at_cutoff(ir) && ir->rlistlong <= ir->rcoulomb)
1252 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rcoulomb.",
1253 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1254 warning_note(wi, warn_buf);
1256 if (ir_vdw_switched(ir) && (ir->rlistlong <= ir->rvdw))
1258 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rvdw.",
1259 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1260 warning_note(wi, warn_buf);
1264 if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO)
1266 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.");
1269 if (ir->nstlist == -1)
1271 sprintf(err_buf, "With nstlist=-1 rvdw and rcoulomb should be smaller than rlist to account for diffusion and possibly charge-group radii");
1272 CHECK(ir->rvdw >= ir->rlist || ir->rcoulomb >= ir->rlist);
1274 sprintf(err_buf, "nstlist can not be smaller than -1");
1275 CHECK(ir->nstlist < -1);
1277 if (ir->eI == eiLBFGS && (ir->coulombtype == eelCUT || ir->vdwtype == evdwCUT)
1280 warning(wi, "For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
1283 if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0)
1285 warning(wi, "Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
1288 /* ENERGY CONSERVATION */
1289 if (ir_NVE(ir) && ir->cutoff_scheme == ecutsGROUP)
1291 if (!ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > 0 && ir->vdw_modifier == eintmodNONE)
1293 sprintf(warn_buf, "You are using a cut-off for VdW interactions with NVE, for good energy conservation use vdwtype = %s (possibly with DispCorr)",
1294 evdw_names[evdwSHIFT]);
1295 warning_note(wi, warn_buf);
1297 if (!ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > 0)
1299 sprintf(warn_buf, "You are using a cut-off for electrostatics with NVE, for good energy conservation use coulombtype = %s or %s",
1300 eel_names[eelPMESWITCH], eel_names[eelRF_ZERO]);
1301 warning_note(wi, warn_buf);
1305 if (EI_VV(ir->eI) && IR_TWINRANGE(*ir) && ir->nstlist > 1)
1307 sprintf(warn_buf, "Twin-range multiple time stepping does not work with integrator %s.", ei_names[ir->eI]);
1308 warning_error(wi, warn_buf);
1311 /* IMPLICIT SOLVENT */
1312 if (ir->coulombtype == eelGB_NOTUSED)
1314 ir->coulombtype = eelCUT;
1315 ir->implicit_solvent = eisGBSA;
1316 fprintf(stderr, "Note: Old option for generalized born electrostatics given:\n"
1317 "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n"
1318 "setting implicit-solvent value to \"GBSA\" in input section.\n");
1321 if (ir->sa_algorithm == esaSTILL)
1323 sprintf(err_buf, "Still SA algorithm not available yet, use %s or %s instead\n", esa_names[esaAPPROX], esa_names[esaNO]);
1324 CHECK(ir->sa_algorithm == esaSTILL);
1327 if (ir->implicit_solvent == eisGBSA)
1329 sprintf(err_buf, "With GBSA implicit solvent, rgbradii must be equal to rlist.");
1330 CHECK(ir->rgbradii != ir->rlist);
1332 if (ir->coulombtype != eelCUT)
1334 sprintf(err_buf, "With GBSA, coulombtype must be equal to %s\n", eel_names[eelCUT]);
1335 CHECK(ir->coulombtype != eelCUT);
1337 if (ir->vdwtype != evdwCUT)
1339 sprintf(err_buf, "With GBSA, vdw-type must be equal to %s\n", evdw_names[evdwCUT]);
1340 CHECK(ir->vdwtype != evdwCUT);
1342 if (ir->nstgbradii < 1)
1344 sprintf(warn_buf, "Using GBSA with nstgbradii<1, setting nstgbradii=1");
1345 warning_note(wi, warn_buf);
1348 if (ir->sa_algorithm == esaNO)
1350 sprintf(warn_buf, "No SA (non-polar) calculation requested together with GB. Are you sure this is what you want?\n");
1351 warning_note(wi, warn_buf);
1353 if (ir->sa_surface_tension < 0 && ir->sa_algorithm != esaNO)
1355 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");
1356 warning_note(wi, warn_buf);
1358 if (ir->gb_algorithm == egbSTILL)
1360 ir->sa_surface_tension = 0.0049 * CAL2JOULE * 100;
1364 ir->sa_surface_tension = 0.0054 * CAL2JOULE * 100;
1367 if (ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO)
1369 sprintf(err_buf, "Surface tension set to 0 while SA-calculation requested\n");
1370 CHECK(ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO);
1377 if (ir->cutoff_scheme != ecutsGROUP)
1379 warning_error(wi, "AdresS simulation supports only cutoff-scheme=group");
1383 warning_error(wi, "AdresS simulation supports only stochastic dynamics");
1385 if (ir->epc != epcNO)
1387 warning_error(wi, "AdresS simulation does not support pressure coupling");
1389 if (EEL_FULL(ir->coulombtype))
1391 warning_error(wi, "AdresS simulation does not support long-range electrostatics");
1396 /* count the number of text elemets separated by whitespace in a string.
1397 str = the input string
1398 maxptr = the maximum number of allowed elements
1399 ptr = the output array of pointers to the first character of each element
1400 returns: the number of elements. */
1401 int str_nelem(const char *str, int maxptr, char *ptr[])
1406 copy0 = strdup(str);
1409 while (*copy != '\0')
1413 gmx_fatal(FARGS, "Too many groups on line: '%s' (max is %d)",
1421 while ((*copy != '\0') && !isspace(*copy))
1440 /* interpret a number of doubles from a string and put them in an array,
1441 after allocating space for them.
1442 str = the input string
1443 n = the (pre-allocated) number of doubles read
1444 r = the output array of doubles. */
1445 static void parse_n_real(char *str, int *n, real **r)
1450 *n = str_nelem(str, MAXPTR, ptr);
1453 for (i = 0; i < *n; i++)
1455 (*r)[i] = strtod(ptr[i], NULL);
1459 static void do_fep_params(t_inputrec *ir, char fep_lambda[][STRLEN], char weights[STRLEN])
1462 int i, j, max_n_lambda, nweights, nfep[efptNR];
1463 t_lambda *fep = ir->fepvals;
1464 t_expanded *expand = ir->expandedvals;
1465 real **count_fep_lambdas;
1466 gmx_bool bOneLambda = TRUE;
1468 snew(count_fep_lambdas, efptNR);
1470 /* FEP input processing */
1471 /* first, identify the number of lambda values for each type.
1472 All that are nonzero must have the same number */
1474 for (i = 0; i < efptNR; i++)
1476 parse_n_real(fep_lambda[i], &(nfep[i]), &(count_fep_lambdas[i]));
1479 /* now, determine the number of components. All must be either zero, or equal. */
1482 for (i = 0; i < efptNR; i++)
1484 if (nfep[i] > max_n_lambda)
1486 max_n_lambda = nfep[i]; /* here's a nonzero one. All of them
1487 must have the same number if its not zero.*/
1492 for (i = 0; i < efptNR; i++)
1496 ir->fepvals->separate_dvdl[i] = FALSE;
1498 else if (nfep[i] == max_n_lambda)
1500 if (i != efptTEMPERATURE) /* we treat this differently -- not really a reason to compute the derivative with
1501 respect to the temperature currently */
1503 ir->fepvals->separate_dvdl[i] = TRUE;
1508 gmx_fatal(FARGS, "Number of lambdas (%d) for FEP type %s not equal to number of other types (%d)",
1509 nfep[i], efpt_names[i], max_n_lambda);
1512 /* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
1513 ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
1515 /* the number of lambdas is the number we've read in, which is either zero
1516 or the same for all */
1517 fep->n_lambda = max_n_lambda;
1519 /* allocate space for the array of lambda values */
1520 snew(fep->all_lambda, efptNR);
1521 /* if init_lambda is defined, we need to set lambda */
1522 if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
1524 ir->fepvals->separate_dvdl[efptFEP] = TRUE;
1526 /* otherwise allocate the space for all of the lambdas, and transfer the data */
1527 for (i = 0; i < efptNR; i++)
1529 snew(fep->all_lambda[i], fep->n_lambda);
1530 if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
1533 for (j = 0; j < fep->n_lambda; j++)
1535 fep->all_lambda[i][j] = (double)count_fep_lambdas[i][j];
1537 sfree(count_fep_lambdas[i]);
1540 sfree(count_fep_lambdas);
1542 /* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
1543 bookkeeping -- for now, init_lambda */
1545 if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
1547 for (i = 0; i < fep->n_lambda; i++)
1549 fep->all_lambda[efptFEP][i] = fep->init_lambda;
1553 /* check to see if only a single component lambda is defined, and soft core is defined.
1554 In this case, turn on coulomb soft core */
1556 if (max_n_lambda == 0)
1562 for (i = 0; i < efptNR; i++)
1564 if ((nfep[i] != 0) && (i != efptFEP))
1570 if ((bOneLambda) && (fep->sc_alpha > 0))
1572 fep->bScCoul = TRUE;
1575 /* Fill in the others with the efptFEP if they are not explicitly
1576 specified (i.e. nfep[i] == 0). This means if fep is not defined,
1577 they are all zero. */
1579 for (i = 0; i < efptNR; i++)
1581 if ((nfep[i] == 0) && (i != efptFEP))
1583 for (j = 0; j < fep->n_lambda; j++)
1585 fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
1591 /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
1592 if (fep->sc_r_power == 48)
1594 if (fep->sc_alpha > 0.1)
1596 gmx_fatal(FARGS, "sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004", fep->sc_alpha);
1600 expand = ir->expandedvals;
1601 /* now read in the weights */
1602 parse_n_real(weights, &nweights, &(expand->init_lambda_weights));
1605 snew(expand->init_lambda_weights, fep->n_lambda); /* initialize to zero */
1607 else if (nweights != fep->n_lambda)
1609 gmx_fatal(FARGS, "Number of weights (%d) is not equal to number of lambda values (%d)",
1610 nweights, fep->n_lambda);
1612 if ((expand->nstexpanded < 0) && (ir->efep != efepNO))
1614 expand->nstexpanded = fep->nstdhdl;
1615 /* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
1617 if ((expand->nstexpanded < 0) && ir->bSimTemp)
1619 expand->nstexpanded = 2*(int)(ir->opts.tau_t[0]/ir->delta_t);
1620 /* if you don't specify nstexpanded when doing expanded ensemble simulated tempering, it is set to
1621 2*tau_t just to be careful so it's not to frequent */
1626 static void do_simtemp_params(t_inputrec *ir)
1629 snew(ir->simtempvals->temperatures, ir->fepvals->n_lambda);
1630 GetSimTemps(ir->fepvals->n_lambda, ir->simtempvals, ir->fepvals->all_lambda[efptTEMPERATURE]);
1635 static void do_wall_params(t_inputrec *ir,
1636 char *wall_atomtype, char *wall_density,
1640 char *names[MAXPTR];
1643 opts->wall_atomtype[0] = NULL;
1644 opts->wall_atomtype[1] = NULL;
1646 ir->wall_atomtype[0] = -1;
1647 ir->wall_atomtype[1] = -1;
1648 ir->wall_density[0] = 0;
1649 ir->wall_density[1] = 0;
1653 nstr = str_nelem(wall_atomtype, MAXPTR, names);
1654 if (nstr != ir->nwall)
1656 gmx_fatal(FARGS, "Expected %d elements for wall_atomtype, found %d",
1659 for (i = 0; i < ir->nwall; i++)
1661 opts->wall_atomtype[i] = strdup(names[i]);
1664 if (ir->wall_type == ewt93 || ir->wall_type == ewt104)
1666 nstr = str_nelem(wall_density, MAXPTR, names);
1667 if (nstr != ir->nwall)
1669 gmx_fatal(FARGS, "Expected %d elements for wall-density, found %d", ir->nwall, nstr);
1671 for (i = 0; i < ir->nwall; i++)
1673 sscanf(names[i], "%lf", &dbl);
1676 gmx_fatal(FARGS, "wall-density[%d] = %f\n", i, dbl);
1678 ir->wall_density[i] = dbl;
1684 static void add_wall_energrps(gmx_groups_t *groups, int nwall, t_symtab *symtab)
1692 srenew(groups->grpname, groups->ngrpname+nwall);
1693 grps = &(groups->grps[egcENER]);
1694 srenew(grps->nm_ind, grps->nr+nwall);
1695 for (i = 0; i < nwall; i++)
1697 sprintf(str, "wall%d", i);
1698 groups->grpname[groups->ngrpname] = put_symtab(symtab, str);
1699 grps->nm_ind[grps->nr++] = groups->ngrpname++;
1704 void read_expandedparams(int *ninp_p, t_inpfile **inp_p,
1705 t_expanded *expand, warninp_t wi)
1707 int ninp, nerror = 0;
1713 /* read expanded ensemble parameters */
1714 CCTYPE ("expanded ensemble variables");
1715 ITYPE ("nstexpanded", expand->nstexpanded, -1);
1716 EETYPE("lmc-stats", expand->elamstats, elamstats_names);
1717 EETYPE("lmc-move", expand->elmcmove, elmcmove_names);
1718 EETYPE("lmc-weights-equil", expand->elmceq, elmceq_names);
1719 ITYPE ("weight-equil-number-all-lambda", expand->equil_n_at_lam, -1);
1720 ITYPE ("weight-equil-number-samples", expand->equil_samples, -1);
1721 ITYPE ("weight-equil-number-steps", expand->equil_steps, -1);
1722 RTYPE ("weight-equil-wl-delta", expand->equil_wl_delta, -1);
1723 RTYPE ("weight-equil-count-ratio", expand->equil_ratio, -1);
1724 CCTYPE("Seed for Monte Carlo in lambda space");
1725 ITYPE ("lmc-seed", expand->lmc_seed, -1);
1726 RTYPE ("mc-temperature", expand->mc_temp, -1);
1727 ITYPE ("lmc-repeats", expand->lmc_repeats, 1);
1728 ITYPE ("lmc-gibbsdelta", expand->gibbsdeltalam, -1);
1729 ITYPE ("lmc-forced-nstart", expand->lmc_forced_nstart, 0);
1730 EETYPE("symmetrized-transition-matrix", expand->bSymmetrizedTMatrix, yesno_names);
1731 ITYPE("nst-transition-matrix", expand->nstTij, -1);
1732 ITYPE ("mininum-var-min", expand->minvarmin, 100); /*default is reasonable */
1733 ITYPE ("weight-c-range", expand->c_range, 0); /* default is just C=0 */
1734 RTYPE ("wl-scale", expand->wl_scale, 0.8);
1735 RTYPE ("wl-ratio", expand->wl_ratio, 0.8);
1736 RTYPE ("init-wl-delta", expand->init_wl_delta, 1.0);
1737 EETYPE("wl-oneovert", expand->bWLoneovert, yesno_names);
1745 void get_ir(const char *mdparin, const char *mdparout,
1746 t_inputrec *ir, t_gromppopts *opts,
1750 double dumdub[2][6];
1754 char warn_buf[STRLEN];
1755 t_lambda *fep = ir->fepvals;
1756 t_expanded *expand = ir->expandedvals;
1758 init_inputrec_strings();
1759 inp = read_inpfile(mdparin, &ninp, wi);
1761 snew(dumstr[0], STRLEN);
1762 snew(dumstr[1], STRLEN);
1764 if (-1 == search_einp(ninp, inp, "cutoff-scheme"))
1767 "%s did not specify a value for the .mdp option "
1768 "\"cutoff-scheme\". Probably it was first intended for use "
1769 "with GROMACS before 4.6. In 4.6, the Verlet scheme was "
1770 "introduced, but the group scheme was still the default. "
1771 "The default is now the Verlet scheme, so you will observe "
1772 "different behaviour.", mdparin);
1773 warning_note(wi, warn_buf);
1776 /* ignore the following deprecated commands */
1779 REM_TYPE("domain-decomposition");
1780 REM_TYPE("andersen-seed");
1782 REM_TYPE("dihre-fc");
1783 REM_TYPE("dihre-tau");
1784 REM_TYPE("nstdihreout");
1785 REM_TYPE("nstcheckpoint");
1786 REM_TYPE("optimize-fft");
1788 /* replace the following commands with the clearer new versions*/
1789 REPL_TYPE("unconstrained-start", "continuation");
1790 REPL_TYPE("foreign-lambda", "fep-lambdas");
1791 REPL_TYPE("verlet-buffer-drift", "verlet-buffer-tolerance");
1792 REPL_TYPE("nstxtcout", "nstxout-compressed");
1793 REPL_TYPE("xtc-grps", "compressed-x-grps");
1794 REPL_TYPE("xtc-precision", "compressed-x-precision");
1796 CCTYPE ("VARIOUS PREPROCESSING OPTIONS");
1797 CTYPE ("Preprocessor information: use cpp syntax.");
1798 CTYPE ("e.g.: -I/home/joe/doe -I/home/mary/roe");
1799 STYPE ("include", opts->include, NULL);
1800 CTYPE ("e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)");
1801 STYPE ("define", opts->define, NULL);
1803 CCTYPE ("RUN CONTROL PARAMETERS");
1804 EETYPE("integrator", ir->eI, ei_names);
1805 CTYPE ("Start time and timestep in ps");
1806 RTYPE ("tinit", ir->init_t, 0.0);
1807 RTYPE ("dt", ir->delta_t, 0.001);
1808 STEPTYPE ("nsteps", ir->nsteps, 0);
1809 CTYPE ("For exact run continuation or redoing part of a run");
1810 STEPTYPE ("init-step", ir->init_step, 0);
1811 CTYPE ("Part index is updated automatically on checkpointing (keeps files separate)");
1812 ITYPE ("simulation-part", ir->simulation_part, 1);
1813 CTYPE ("mode for center of mass motion removal");
1814 EETYPE("comm-mode", ir->comm_mode, ecm_names);
1815 CTYPE ("number of steps for center of mass motion removal");
1816 ITYPE ("nstcomm", ir->nstcomm, 100);
1817 CTYPE ("group(s) for center of mass motion removal");
1818 STYPE ("comm-grps", is->vcm, NULL);
1820 CCTYPE ("LANGEVIN DYNAMICS OPTIONS");
1821 CTYPE ("Friction coefficient (amu/ps) and random seed");
1822 RTYPE ("bd-fric", ir->bd_fric, 0.0);
1823 STEPTYPE ("ld-seed", ir->ld_seed, -1);
1826 CCTYPE ("ENERGY MINIMIZATION OPTIONS");
1827 CTYPE ("Force tolerance and initial step-size");
1828 RTYPE ("emtol", ir->em_tol, 10.0);
1829 RTYPE ("emstep", ir->em_stepsize, 0.01);
1830 CTYPE ("Max number of iterations in relax-shells");
1831 ITYPE ("niter", ir->niter, 20);
1832 CTYPE ("Step size (ps^2) for minimization of flexible constraints");
1833 RTYPE ("fcstep", ir->fc_stepsize, 0);
1834 CTYPE ("Frequency of steepest descents steps when doing CG");
1835 ITYPE ("nstcgsteep", ir->nstcgsteep, 1000);
1836 ITYPE ("nbfgscorr", ir->nbfgscorr, 10);
1838 CCTYPE ("TEST PARTICLE INSERTION OPTIONS");
1839 RTYPE ("rtpi", ir->rtpi, 0.05);
1841 /* Output options */
1842 CCTYPE ("OUTPUT CONTROL OPTIONS");
1843 CTYPE ("Output frequency for coords (x), velocities (v) and forces (f)");
1844 ITYPE ("nstxout", ir->nstxout, 0);
1845 ITYPE ("nstvout", ir->nstvout, 0);
1846 ITYPE ("nstfout", ir->nstfout, 0);
1847 CTYPE ("Output frequency for energies to log file and energy file");
1848 ITYPE ("nstlog", ir->nstlog, 1000);
1849 ITYPE ("nstcalcenergy", ir->nstcalcenergy, 100);
1850 ITYPE ("nstenergy", ir->nstenergy, 1000);
1851 CTYPE ("Output frequency and precision for .xtc file");
1852 ITYPE ("nstxout-compressed", ir->nstxout_compressed, 0);
1853 RTYPE ("compressed-x-precision", ir->x_compression_precision, 1000.0);
1854 CTYPE ("This selects the subset of atoms for the compressed");
1855 CTYPE ("trajectory file. You can select multiple groups. By");
1856 CTYPE ("default, all atoms will be written.");
1857 STYPE ("compressed-x-grps", is->x_compressed_groups, NULL);
1858 CTYPE ("Selection of energy groups");
1859 STYPE ("energygrps", is->energy, NULL);
1861 /* Neighbor searching */
1862 CCTYPE ("NEIGHBORSEARCHING PARAMETERS");
1863 CTYPE ("cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)");
1864 EETYPE("cutoff-scheme", ir->cutoff_scheme, ecutscheme_names);
1865 CTYPE ("nblist update frequency");
1866 ITYPE ("nstlist", ir->nstlist, 10);
1867 CTYPE ("ns algorithm (simple or grid)");
1868 EETYPE("ns-type", ir->ns_type, ens_names);
1869 /* set ndelta to the optimal value of 2 */
1871 CTYPE ("Periodic boundary conditions: xyz, no, xy");
1872 EETYPE("pbc", ir->ePBC, epbc_names);
1873 EETYPE("periodic-molecules", ir->bPeriodicMols, yesno_names);
1874 CTYPE ("Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,");
1875 CTYPE ("a value of -1 means: use rlist");
1876 RTYPE("verlet-buffer-tolerance", ir->verletbuf_tol, 0.005);
1877 CTYPE ("nblist cut-off");
1878 RTYPE ("rlist", ir->rlist, 1.0);
1879 CTYPE ("long-range cut-off for switched potentials");
1880 RTYPE ("rlistlong", ir->rlistlong, -1);
1881 ITYPE ("nstcalclr", ir->nstcalclr, -1);
1883 /* Electrostatics */
1884 CCTYPE ("OPTIONS FOR ELECTROSTATICS AND VDW");
1885 CTYPE ("Method for doing electrostatics");
1886 EETYPE("coulombtype", ir->coulombtype, eel_names);
1887 EETYPE("coulomb-modifier", ir->coulomb_modifier, eintmod_names);
1888 CTYPE ("cut-off lengths");
1889 RTYPE ("rcoulomb-switch", ir->rcoulomb_switch, 0.0);
1890 RTYPE ("rcoulomb", ir->rcoulomb, 1.0);
1891 CTYPE ("Relative dielectric constant for the medium and the reaction field");
1892 RTYPE ("epsilon-r", ir->epsilon_r, 1.0);
1893 RTYPE ("epsilon-rf", ir->epsilon_rf, 0.0);
1894 CTYPE ("Method for doing Van der Waals");
1895 EETYPE("vdw-type", ir->vdwtype, evdw_names);
1896 EETYPE("vdw-modifier", ir->vdw_modifier, eintmod_names);
1897 CTYPE ("cut-off lengths");
1898 RTYPE ("rvdw-switch", ir->rvdw_switch, 0.0);
1899 RTYPE ("rvdw", ir->rvdw, 1.0);
1900 CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
1901 EETYPE("DispCorr", ir->eDispCorr, edispc_names);
1902 CTYPE ("Extension of the potential lookup tables beyond the cut-off");
1903 RTYPE ("table-extension", ir->tabext, 1.0);
1904 CTYPE ("Separate tables between energy group pairs");
1905 STYPE ("energygrp-table", is->egptable, NULL);
1906 CTYPE ("Spacing for the PME/PPPM FFT grid");
1907 RTYPE ("fourierspacing", ir->fourier_spacing, 0.12);
1908 CTYPE ("FFT grid size, when a value is 0 fourierspacing will be used");
1909 ITYPE ("fourier-nx", ir->nkx, 0);
1910 ITYPE ("fourier-ny", ir->nky, 0);
1911 ITYPE ("fourier-nz", ir->nkz, 0);
1912 CTYPE ("EWALD/PME/PPPM parameters");
1913 ITYPE ("pme-order", ir->pme_order, 4);
1914 RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
1915 RTYPE ("ewald-rtol-lj", ir->ewald_rtol_lj, 0.001);
1916 EETYPE("lj-pme-comb-rule", ir->ljpme_combination_rule, eljpme_names);
1917 EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
1918 RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
1920 CCTYPE("IMPLICIT SOLVENT ALGORITHM");
1921 EETYPE("implicit-solvent", ir->implicit_solvent, eis_names);
1923 CCTYPE ("GENERALIZED BORN ELECTROSTATICS");
1924 CTYPE ("Algorithm for calculating Born radii");
1925 EETYPE("gb-algorithm", ir->gb_algorithm, egb_names);
1926 CTYPE ("Frequency of calculating the Born radii inside rlist");
1927 ITYPE ("nstgbradii", ir->nstgbradii, 1);
1928 CTYPE ("Cutoff for Born radii calculation; the contribution from atoms");
1929 CTYPE ("between rlist and rgbradii is updated every nstlist steps");
1930 RTYPE ("rgbradii", ir->rgbradii, 1.0);
1931 CTYPE ("Dielectric coefficient of the implicit solvent");
1932 RTYPE ("gb-epsilon-solvent", ir->gb_epsilon_solvent, 80.0);
1933 CTYPE ("Salt concentration in M for Generalized Born models");
1934 RTYPE ("gb-saltconc", ir->gb_saltconc, 0.0);
1935 CTYPE ("Scaling factors used in the OBC GB model. Default values are OBC(II)");
1936 RTYPE ("gb-obc-alpha", ir->gb_obc_alpha, 1.0);
1937 RTYPE ("gb-obc-beta", ir->gb_obc_beta, 0.8);
1938 RTYPE ("gb-obc-gamma", ir->gb_obc_gamma, 4.85);
1939 RTYPE ("gb-dielectric-offset", ir->gb_dielectric_offset, 0.009);
1940 EETYPE("sa-algorithm", ir->sa_algorithm, esa_names);
1941 CTYPE ("Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA");
1942 CTYPE ("The value -1 will set default value for Still/HCT/OBC GB-models.");
1943 RTYPE ("sa-surface-tension", ir->sa_surface_tension, -1);
1945 /* Coupling stuff */
1946 CCTYPE ("OPTIONS FOR WEAK COUPLING ALGORITHMS");
1947 CTYPE ("Temperature coupling");
1948 EETYPE("tcoupl", ir->etc, etcoupl_names);
1949 ITYPE ("nsttcouple", ir->nsttcouple, -1);
1950 ITYPE("nh-chain-length", ir->opts.nhchainlength, 10);
1951 EETYPE("print-nose-hoover-chain-variables", ir->bPrintNHChains, yesno_names);
1952 CTYPE ("Groups to couple separately");
1953 STYPE ("tc-grps", is->tcgrps, NULL);
1954 CTYPE ("Time constant (ps) and reference temperature (K)");
1955 STYPE ("tau-t", is->tau_t, NULL);
1956 STYPE ("ref-t", is->ref_t, NULL);
1957 CTYPE ("pressure coupling");
1958 EETYPE("pcoupl", ir->epc, epcoupl_names);
1959 EETYPE("pcoupltype", ir->epct, epcoupltype_names);
1960 ITYPE ("nstpcouple", ir->nstpcouple, -1);
1961 CTYPE ("Time constant (ps), compressibility (1/bar) and reference P (bar)");
1962 RTYPE ("tau-p", ir->tau_p, 1.0);
1963 STYPE ("compressibility", dumstr[0], NULL);
1964 STYPE ("ref-p", dumstr[1], NULL);
1965 CTYPE ("Scaling of reference coordinates, No, All or COM");
1966 EETYPE ("refcoord-scaling", ir->refcoord_scaling, erefscaling_names);
1969 CCTYPE ("OPTIONS FOR QMMM calculations");
1970 EETYPE("QMMM", ir->bQMMM, yesno_names);
1971 CTYPE ("Groups treated Quantum Mechanically");
1972 STYPE ("QMMM-grps", is->QMMM, NULL);
1973 CTYPE ("QM method");
1974 STYPE("QMmethod", is->QMmethod, NULL);
1975 CTYPE ("QMMM scheme");
1976 EETYPE("QMMMscheme", ir->QMMMscheme, eQMMMscheme_names);
1977 CTYPE ("QM basisset");
1978 STYPE("QMbasis", is->QMbasis, NULL);
1979 CTYPE ("QM charge");
1980 STYPE ("QMcharge", is->QMcharge, NULL);
1981 CTYPE ("QM multiplicity");
1982 STYPE ("QMmult", is->QMmult, NULL);
1983 CTYPE ("Surface Hopping");
1984 STYPE ("SH", is->bSH, NULL);
1985 CTYPE ("CAS space options");
1986 STYPE ("CASorbitals", is->CASorbitals, NULL);
1987 STYPE ("CASelectrons", is->CASelectrons, NULL);
1988 STYPE ("SAon", is->SAon, NULL);
1989 STYPE ("SAoff", is->SAoff, NULL);
1990 STYPE ("SAsteps", is->SAsteps, NULL);
1991 CTYPE ("Scale factor for MM charges");
1992 RTYPE ("MMChargeScaleFactor", ir->scalefactor, 1.0);
1993 CTYPE ("Optimization of QM subsystem");
1994 STYPE ("bOPT", is->bOPT, NULL);
1995 STYPE ("bTS", is->bTS, NULL);
1997 /* Simulated annealing */
1998 CCTYPE("SIMULATED ANNEALING");
1999 CTYPE ("Type of annealing for each temperature group (no/single/periodic)");
2000 STYPE ("annealing", is->anneal, NULL);
2001 CTYPE ("Number of time points to use for specifying annealing in each group");
2002 STYPE ("annealing-npoints", is->anneal_npoints, NULL);
2003 CTYPE ("List of times at the annealing points for each group");
2004 STYPE ("annealing-time", is->anneal_time, NULL);
2005 CTYPE ("Temp. at each annealing point, for each group.");
2006 STYPE ("annealing-temp", is->anneal_temp, NULL);
2009 CCTYPE ("GENERATE VELOCITIES FOR STARTUP RUN");
2010 EETYPE("gen-vel", opts->bGenVel, yesno_names);
2011 RTYPE ("gen-temp", opts->tempi, 300.0);
2012 ITYPE ("gen-seed", opts->seed, -1);
2015 CCTYPE ("OPTIONS FOR BONDS");
2016 EETYPE("constraints", opts->nshake, constraints);
2017 CTYPE ("Type of constraint algorithm");
2018 EETYPE("constraint-algorithm", ir->eConstrAlg, econstr_names);
2019 CTYPE ("Do not constrain the start configuration");
2020 EETYPE("continuation", ir->bContinuation, yesno_names);
2021 CTYPE ("Use successive overrelaxation to reduce the number of shake iterations");
2022 EETYPE("Shake-SOR", ir->bShakeSOR, yesno_names);
2023 CTYPE ("Relative tolerance of shake");
2024 RTYPE ("shake-tol", ir->shake_tol, 0.0001);
2025 CTYPE ("Highest order in the expansion of the constraint coupling matrix");
2026 ITYPE ("lincs-order", ir->nProjOrder, 4);
2027 CTYPE ("Number of iterations in the final step of LINCS. 1 is fine for");
2028 CTYPE ("normal simulations, but use 2 to conserve energy in NVE runs.");
2029 CTYPE ("For energy minimization with constraints it should be 4 to 8.");
2030 ITYPE ("lincs-iter", ir->nLincsIter, 1);
2031 CTYPE ("Lincs will write a warning to the stderr if in one step a bond");
2032 CTYPE ("rotates over more degrees than");
2033 RTYPE ("lincs-warnangle", ir->LincsWarnAngle, 30.0);
2034 CTYPE ("Convert harmonic bonds to morse potentials");
2035 EETYPE("morse", opts->bMorse, yesno_names);
2037 /* Energy group exclusions */
2038 CCTYPE ("ENERGY GROUP EXCLUSIONS");
2039 CTYPE ("Pairs of energy groups for which all non-bonded interactions are excluded");
2040 STYPE ("energygrp-excl", is->egpexcl, NULL);
2044 CTYPE ("Number of walls, type, atom types, densities and box-z scale factor for Ewald");
2045 ITYPE ("nwall", ir->nwall, 0);
2046 EETYPE("wall-type", ir->wall_type, ewt_names);
2047 RTYPE ("wall-r-linpot", ir->wall_r_linpot, -1);
2048 STYPE ("wall-atomtype", is->wall_atomtype, NULL);
2049 STYPE ("wall-density", is->wall_density, NULL);
2050 RTYPE ("wall-ewald-zfac", ir->wall_ewald_zfac, 3);
2053 CCTYPE("COM PULLING");
2054 CTYPE("Pull type: no, umbrella, constraint or constant-force");
2055 EETYPE("pull", ir->ePull, epull_names);
2056 if (ir->ePull != epullNO)
2059 is->pull_grp = read_pullparams(&ninp, &inp, ir->pull, &opts->pull_start, wi);
2062 /* Enforced rotation */
2063 CCTYPE("ENFORCED ROTATION");
2064 CTYPE("Enforced rotation: No or Yes");
2065 EETYPE("rotation", ir->bRot, yesno_names);
2069 is->rot_grp = read_rotparams(&ninp, &inp, ir->rot, wi);
2072 /* Interactive MD */
2074 CCTYPE("Group to display and/or manipulate in interactive MD session");
2075 STYPE ("IMD-group", is->imd_grp, NULL);
2076 if (is->imd_grp[0] != '\0')
2083 CCTYPE("NMR refinement stuff");
2084 CTYPE ("Distance restraints type: No, Simple or Ensemble");
2085 EETYPE("disre", ir->eDisre, edisre_names);
2086 CTYPE ("Force weighting of pairs in one distance restraint: Conservative or Equal");
2087 EETYPE("disre-weighting", ir->eDisreWeighting, edisreweighting_names);
2088 CTYPE ("Use sqrt of the time averaged times the instantaneous violation");
2089 EETYPE("disre-mixed", ir->bDisreMixed, yesno_names);
2090 RTYPE ("disre-fc", ir->dr_fc, 1000.0);
2091 RTYPE ("disre-tau", ir->dr_tau, 0.0);
2092 CTYPE ("Output frequency for pair distances to energy file");
2093 ITYPE ("nstdisreout", ir->nstdisreout, 100);
2094 CTYPE ("Orientation restraints: No or Yes");
2095 EETYPE("orire", opts->bOrire, yesno_names);
2096 CTYPE ("Orientation restraints force constant and tau for time averaging");
2097 RTYPE ("orire-fc", ir->orires_fc, 0.0);
2098 RTYPE ("orire-tau", ir->orires_tau, 0.0);
2099 STYPE ("orire-fitgrp", is->orirefitgrp, NULL);
2100 CTYPE ("Output frequency for trace(SD) and S to energy file");
2101 ITYPE ("nstorireout", ir->nstorireout, 100);
2103 /* free energy variables */
2104 CCTYPE ("Free energy variables");
2105 EETYPE("free-energy", ir->efep, efep_names);
2106 STYPE ("couple-moltype", is->couple_moltype, NULL);
2107 EETYPE("couple-lambda0", opts->couple_lam0, couple_lam);
2108 EETYPE("couple-lambda1", opts->couple_lam1, couple_lam);
2109 EETYPE("couple-intramol", opts->bCoupleIntra, yesno_names);
2111 RTYPE ("init-lambda", fep->init_lambda, -1); /* start with -1 so
2113 it was not entered */
2114 ITYPE ("init-lambda-state", fep->init_fep_state, -1);
2115 RTYPE ("delta-lambda", fep->delta_lambda, 0.0);
2116 ITYPE ("nstdhdl", fep->nstdhdl, 50);
2117 STYPE ("fep-lambdas", is->fep_lambda[efptFEP], NULL);
2118 STYPE ("mass-lambdas", is->fep_lambda[efptMASS], NULL);
2119 STYPE ("coul-lambdas", is->fep_lambda[efptCOUL], NULL);
2120 STYPE ("vdw-lambdas", is->fep_lambda[efptVDW], NULL);
2121 STYPE ("bonded-lambdas", is->fep_lambda[efptBONDED], NULL);
2122 STYPE ("restraint-lambdas", is->fep_lambda[efptRESTRAINT], NULL);
2123 STYPE ("temperature-lambdas", is->fep_lambda[efptTEMPERATURE], NULL);
2124 ITYPE ("calc-lambda-neighbors", fep->lambda_neighbors, 1);
2125 STYPE ("init-lambda-weights", is->lambda_weights, NULL);
2126 EETYPE("dhdl-print-energy", fep->bPrintEnergy, yesno_names);
2127 RTYPE ("sc-alpha", fep->sc_alpha, 0.0);
2128 ITYPE ("sc-power", fep->sc_power, 1);
2129 RTYPE ("sc-r-power", fep->sc_r_power, 6.0);
2130 RTYPE ("sc-sigma", fep->sc_sigma, 0.3);
2131 EETYPE("sc-coul", fep->bScCoul, yesno_names);
2132 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2133 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2134 EETYPE("separate-dhdl-file", fep->separate_dhdl_file,
2135 separate_dhdl_file_names);
2136 EETYPE("dhdl-derivatives", fep->dhdl_derivatives, dhdl_derivatives_names);
2137 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2138 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2140 /* Non-equilibrium MD stuff */
2141 CCTYPE("Non-equilibrium MD stuff");
2142 STYPE ("acc-grps", is->accgrps, NULL);
2143 STYPE ("accelerate", is->acc, NULL);
2144 STYPE ("freezegrps", is->freeze, NULL);
2145 STYPE ("freezedim", is->frdim, NULL);
2146 RTYPE ("cos-acceleration", ir->cos_accel, 0);
2147 STYPE ("deform", is->deform, NULL);
2149 /* simulated tempering variables */
2150 CCTYPE("simulated tempering variables");
2151 EETYPE("simulated-tempering", ir->bSimTemp, yesno_names);
2152 EETYPE("simulated-tempering-scaling", ir->simtempvals->eSimTempScale, esimtemp_names);
2153 RTYPE("sim-temp-low", ir->simtempvals->simtemp_low, 300.0);
2154 RTYPE("sim-temp-high", ir->simtempvals->simtemp_high, 300.0);
2156 /* expanded ensemble variables */
2157 if (ir->efep == efepEXPANDED || ir->bSimTemp)
2159 read_expandedparams(&ninp, &inp, expand, wi);
2162 /* Electric fields */
2163 CCTYPE("Electric fields");
2164 CTYPE ("Format is number of terms (int) and for all terms an amplitude (real)");
2165 CTYPE ("and a phase angle (real)");
2166 STYPE ("E-x", is->efield_x, NULL);
2167 STYPE ("E-xt", is->efield_xt, NULL);
2168 STYPE ("E-y", is->efield_y, NULL);
2169 STYPE ("E-yt", is->efield_yt, NULL);
2170 STYPE ("E-z", is->efield_z, NULL);
2171 STYPE ("E-zt", is->efield_zt, NULL);
2173 CCTYPE("Ion/water position swapping for computational electrophysiology setups");
2174 CTYPE("Swap positions along direction: no, X, Y, Z");
2175 EETYPE("swapcoords", ir->eSwapCoords, eSwapTypes_names);
2176 if (ir->eSwapCoords != eswapNO)
2179 CTYPE("Swap attempt frequency");
2180 ITYPE("swap-frequency", ir->swap->nstswap, 1);
2181 CTYPE("Two index groups that contain the compartment-partitioning atoms");
2182 STYPE("split-group0", splitgrp0, NULL);
2183 STYPE("split-group1", splitgrp1, NULL);
2184 CTYPE("Use center of mass of split groups (yes/no), otherwise center of geometry is used");
2185 EETYPE("massw-split0", ir->swap->massw_split[0], yesno_names);
2186 EETYPE("massw-split1", ir->swap->massw_split[1], yesno_names);
2188 CTYPE("Group name of ions that can be exchanged with solvent molecules");
2189 STYPE("swap-group", swapgrp, NULL);
2190 CTYPE("Group name of solvent molecules");
2191 STYPE("solvent-group", solgrp, NULL);
2193 CTYPE("Split cylinder: radius, upper and lower extension (nm) (this will define the channels)");
2194 CTYPE("Note that the split cylinder settings do not have an influence on the swapping protocol,");
2195 CTYPE("however, if correctly defined, the ion permeation events are counted per channel");
2196 RTYPE("cyl0-r", ir->swap->cyl0r, 2.0);
2197 RTYPE("cyl0-up", ir->swap->cyl0u, 1.0);
2198 RTYPE("cyl0-down", ir->swap->cyl0l, 1.0);
2199 RTYPE("cyl1-r", ir->swap->cyl1r, 2.0);
2200 RTYPE("cyl1-up", ir->swap->cyl1u, 1.0);
2201 RTYPE("cyl1-down", ir->swap->cyl1l, 1.0);
2203 CTYPE("Average the number of ions per compartment over these many swap attempt steps");
2204 ITYPE("coupl-steps", ir->swap->nAverage, 10);
2205 CTYPE("Requested number of anions and cations for each of the two compartments");
2206 CTYPE("-1 means fix the numbers as found in time step 0");
2207 ITYPE("anionsA", ir->swap->nanions[0], -1);
2208 ITYPE("cationsA", ir->swap->ncations[0], -1);
2209 ITYPE("anionsB", ir->swap->nanions[1], -1);
2210 ITYPE("cationsB", ir->swap->ncations[1], -1);
2211 CTYPE("Start to swap ions if threshold difference to requested count is reached");
2212 RTYPE("threshold", ir->swap->threshold, 1.0);
2215 /* AdResS defined thingies */
2216 CCTYPE ("AdResS parameters");
2217 EETYPE("adress", ir->bAdress, yesno_names);
2220 snew(ir->adress, 1);
2221 read_adressparams(&ninp, &inp, ir->adress, wi);
2224 /* User defined thingies */
2225 CCTYPE ("User defined thingies");
2226 STYPE ("user1-grps", is->user1, NULL);
2227 STYPE ("user2-grps", is->user2, NULL);
2228 ITYPE ("userint1", ir->userint1, 0);
2229 ITYPE ("userint2", ir->userint2, 0);
2230 ITYPE ("userint3", ir->userint3, 0);
2231 ITYPE ("userint4", ir->userint4, 0);
2232 RTYPE ("userreal1", ir->userreal1, 0);
2233 RTYPE ("userreal2", ir->userreal2, 0);
2234 RTYPE ("userreal3", ir->userreal3, 0);
2235 RTYPE ("userreal4", ir->userreal4, 0);
2238 write_inpfile(mdparout, ninp, inp, FALSE, wi);
2239 for (i = 0; (i < ninp); i++)
2242 sfree(inp[i].value);
2246 /* Process options if necessary */
2247 for (m = 0; m < 2; m++)
2249 for (i = 0; i < 2*DIM; i++)
2258 if (sscanf(dumstr[m], "%lf", &(dumdub[m][XX])) != 1)
2260 warning_error(wi, "Pressure coupling not enough values (I need 1)");
2262 dumdub[m][YY] = dumdub[m][ZZ] = dumdub[m][XX];
2264 case epctSEMIISOTROPIC:
2265 case epctSURFACETENSION:
2266 if (sscanf(dumstr[m], "%lf%lf",
2267 &(dumdub[m][XX]), &(dumdub[m][ZZ])) != 2)
2269 warning_error(wi, "Pressure coupling not enough values (I need 2)");
2271 dumdub[m][YY] = dumdub[m][XX];
2273 case epctANISOTROPIC:
2274 if (sscanf(dumstr[m], "%lf%lf%lf%lf%lf%lf",
2275 &(dumdub[m][XX]), &(dumdub[m][YY]), &(dumdub[m][ZZ]),
2276 &(dumdub[m][3]), &(dumdub[m][4]), &(dumdub[m][5])) != 6)
2278 warning_error(wi, "Pressure coupling not enough values (I need 6)");
2282 gmx_fatal(FARGS, "Pressure coupling type %s not implemented yet",
2283 epcoupltype_names[ir->epct]);
2287 clear_mat(ir->ref_p);
2288 clear_mat(ir->compress);
2289 for (i = 0; i < DIM; i++)
2291 ir->ref_p[i][i] = dumdub[1][i];
2292 ir->compress[i][i] = dumdub[0][i];
2294 if (ir->epct == epctANISOTROPIC)
2296 ir->ref_p[XX][YY] = dumdub[1][3];
2297 ir->ref_p[XX][ZZ] = dumdub[1][4];
2298 ir->ref_p[YY][ZZ] = dumdub[1][5];
2299 if (ir->ref_p[XX][YY] != 0 && ir->ref_p[XX][ZZ] != 0 && ir->ref_p[YY][ZZ] != 0)
2301 warning(wi, "All off-diagonal reference pressures are non-zero. Are you sure you want to apply a threefold shear stress?\n");
2303 ir->compress[XX][YY] = dumdub[0][3];
2304 ir->compress[XX][ZZ] = dumdub[0][4];
2305 ir->compress[YY][ZZ] = dumdub[0][5];
2306 for (i = 0; i < DIM; i++)
2308 for (m = 0; m < i; m++)
2310 ir->ref_p[i][m] = ir->ref_p[m][i];
2311 ir->compress[i][m] = ir->compress[m][i];
2316 if (ir->comm_mode == ecmNO)
2321 opts->couple_moltype = NULL;
2322 if (strlen(is->couple_moltype) > 0)
2324 if (ir->efep != efepNO)
2326 opts->couple_moltype = strdup(is->couple_moltype);
2327 if (opts->couple_lam0 == opts->couple_lam1)
2329 warning(wi, "The lambda=0 and lambda=1 states for coupling are identical");
2331 if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE ||
2332 opts->couple_lam1 == ecouplamNONE))
2334 warning(wi, "For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used");
2339 warning(wi, "Can not couple a molecule with free_energy = no");
2342 /* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
2343 if (ir->efep != efepNO)
2345 if (fep->delta_lambda > 0)
2347 ir->efep = efepSLOWGROWTH;
2353 fep->bPrintEnergy = TRUE;
2354 /* always print out the energy to dhdl if we are doing expanded ensemble, since we need the total energy
2355 if the temperature is changing. */
2358 if ((ir->efep != efepNO) || ir->bSimTemp)
2360 ir->bExpanded = FALSE;
2361 if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
2363 ir->bExpanded = TRUE;
2365 do_fep_params(ir, is->fep_lambda, is->lambda_weights);
2366 if (ir->bSimTemp) /* done after fep params */
2368 do_simtemp_params(ir);
2373 ir->fepvals->n_lambda = 0;
2376 /* WALL PARAMETERS */
2378 do_wall_params(ir, is->wall_atomtype, is->wall_density, opts);
2380 /* ORIENTATION RESTRAINT PARAMETERS */
2382 if (opts->bOrire && str_nelem(is->orirefitgrp, MAXPTR, NULL) != 1)
2384 warning_error(wi, "ERROR: Need one orientation restraint fit group\n");
2387 /* DEFORMATION PARAMETERS */
2389 clear_mat(ir->deform);
2390 for (i = 0; i < 6; i++)
2394 m = sscanf(is->deform, "%lf %lf %lf %lf %lf %lf",
2395 &(dumdub[0][0]), &(dumdub[0][1]), &(dumdub[0][2]),
2396 &(dumdub[0][3]), &(dumdub[0][4]), &(dumdub[0][5]));
2397 for (i = 0; i < 3; i++)
2399 ir->deform[i][i] = dumdub[0][i];
2401 ir->deform[YY][XX] = dumdub[0][3];
2402 ir->deform[ZZ][XX] = dumdub[0][4];
2403 ir->deform[ZZ][YY] = dumdub[0][5];
2404 if (ir->epc != epcNO)
2406 for (i = 0; i < 3; i++)
2408 for (j = 0; j <= i; j++)
2410 if (ir->deform[i][j] != 0 && ir->compress[i][j] != 0)
2412 warning_error(wi, "A box element has deform set and compressibility > 0");
2416 for (i = 0; i < 3; i++)
2418 for (j = 0; j < i; j++)
2420 if (ir->deform[i][j] != 0)
2422 for (m = j; m < DIM; m++)
2424 if (ir->compress[m][j] != 0)
2426 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.");
2427 warning(wi, warn_buf);
2435 /* Ion/water position swapping checks */
2436 if (ir->eSwapCoords != eswapNO)
2438 if (ir->swap->nstswap < 1)
2440 warning_error(wi, "swap_frequency must be 1 or larger when ion swapping is requested");
2442 if (ir->swap->nAverage < 1)
2444 warning_error(wi, "coupl_steps must be 1 or larger.\n");
2446 if (ir->swap->threshold < 1.0)
2448 warning_error(wi, "Ion count threshold must be at least 1.\n");
2456 static int search_QMstring(const char *s, int ng, const char *gn[])
2458 /* same as normal search_string, but this one searches QM strings */
2461 for (i = 0; (i < ng); i++)
2463 if (gmx_strcasecmp(s, gn[i]) == 0)
2469 gmx_fatal(FARGS, "this QM method or basisset (%s) is not implemented\n!", s);
2473 } /* search_QMstring */
2475 /* We would like gn to be const as well, but C doesn't allow this */
2476 int search_string(const char *s, int ng, char *gn[])
2480 for (i = 0; (i < ng); i++)
2482 if (gmx_strcasecmp(s, gn[i]) == 0)
2489 "Group %s referenced in the .mdp file was not found in the index file.\n"
2490 "Group names must match either [moleculetype] names or custom index group\n"
2491 "names, in which case you must supply an index file to the '-n' option\n"
2498 static gmx_bool do_numbering(int natoms, gmx_groups_t *groups, int ng, char *ptrs[],
2499 t_blocka *block, char *gnames[],
2500 int gtype, int restnm,
2501 int grptp, gmx_bool bVerbose,
2504 unsigned short *cbuf;
2505 t_grps *grps = &(groups->grps[gtype]);
2506 int i, j, gid, aj, ognr, ntot = 0;
2509 char warn_buf[STRLEN];
2513 fprintf(debug, "Starting numbering %d groups of type %d\n", ng, gtype);
2516 title = gtypes[gtype];
2519 /* Mark all id's as not set */
2520 for (i = 0; (i < natoms); i++)
2525 snew(grps->nm_ind, ng+1); /* +1 for possible rest group */
2526 for (i = 0; (i < ng); i++)
2528 /* Lookup the group name in the block structure */
2529 gid = search_string(ptrs[i], block->nr, gnames);
2530 if ((grptp != egrptpONE) || (i == 0))
2532 grps->nm_ind[grps->nr++] = gid;
2536 fprintf(debug, "Found gid %d for group %s\n", gid, ptrs[i]);
2539 /* Now go over the atoms in the group */
2540 for (j = block->index[gid]; (j < block->index[gid+1]); j++)
2545 /* Range checking */
2546 if ((aj < 0) || (aj >= natoms))
2548 gmx_fatal(FARGS, "Invalid atom number %d in indexfile", aj);
2550 /* Lookup up the old group number */
2554 gmx_fatal(FARGS, "Atom %d in multiple %s groups (%d and %d)",
2555 aj+1, title, ognr+1, i+1);
2559 /* Store the group number in buffer */
2560 if (grptp == egrptpONE)
2573 /* Now check whether we have done all atoms */
2577 if (grptp == egrptpALL)
2579 gmx_fatal(FARGS, "%d atoms are not part of any of the %s groups",
2580 natoms-ntot, title);
2582 else if (grptp == egrptpPART)
2584 sprintf(warn_buf, "%d atoms are not part of any of the %s groups",
2585 natoms-ntot, title);
2586 warning_note(wi, warn_buf);
2588 /* Assign all atoms currently unassigned to a rest group */
2589 for (j = 0; (j < natoms); j++)
2591 if (cbuf[j] == NOGID)
2597 if (grptp != egrptpPART)
2602 "Making dummy/rest group for %s containing %d elements\n",
2603 title, natoms-ntot);
2605 /* Add group name "rest" */
2606 grps->nm_ind[grps->nr] = restnm;
2608 /* Assign the rest name to all atoms not currently assigned to a group */
2609 for (j = 0; (j < natoms); j++)
2611 if (cbuf[j] == NOGID)
2620 if (grps->nr == 1 && (ntot == 0 || ntot == natoms))
2622 /* All atoms are part of one (or no) group, no index required */
2623 groups->ngrpnr[gtype] = 0;
2624 groups->grpnr[gtype] = NULL;
2628 groups->ngrpnr[gtype] = natoms;
2629 snew(groups->grpnr[gtype], natoms);
2630 for (j = 0; (j < natoms); j++)
2632 groups->grpnr[gtype][j] = cbuf[j];
2638 return (bRest && grptp == egrptpPART);
2641 static void calc_nrdf(gmx_mtop_t *mtop, t_inputrec *ir, char **gnames)
2644 gmx_groups_t *groups;
2646 int natoms, ai, aj, i, j, d, g, imin, jmin;
2648 int *nrdf2, *na_vcm, na_tot;
2649 double *nrdf_tc, *nrdf_vcm, nrdf_uc, n_sub = 0;
2650 gmx_mtop_atomloop_all_t aloop;
2652 int mb, mol, ftype, as;
2653 gmx_molblock_t *molb;
2654 gmx_moltype_t *molt;
2657 * First calc 3xnr-atoms for each group
2658 * then subtract half a degree of freedom for each constraint
2660 * Only atoms and nuclei contribute to the degrees of freedom...
2665 groups = &mtop->groups;
2666 natoms = mtop->natoms;
2668 /* Allocate one more for a possible rest group */
2669 /* We need to sum degrees of freedom into doubles,
2670 * since floats give too low nrdf's above 3 million atoms.
2672 snew(nrdf_tc, groups->grps[egcTC].nr+1);
2673 snew(nrdf_vcm, groups->grps[egcVCM].nr+1);
2674 snew(na_vcm, groups->grps[egcVCM].nr+1);
2676 for (i = 0; i < groups->grps[egcTC].nr; i++)
2680 for (i = 0; i < groups->grps[egcVCM].nr+1; i++)
2685 snew(nrdf2, natoms);
2686 aloop = gmx_mtop_atomloop_all_init(mtop);
2687 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
2690 if (atom->ptype == eptAtom || atom->ptype == eptNucleus)
2692 g = ggrpnr(groups, egcFREEZE, i);
2693 /* Double count nrdf for particle i */
2694 for (d = 0; d < DIM; d++)
2696 if (opts->nFreeze[g][d] == 0)
2701 nrdf_tc [ggrpnr(groups, egcTC, i)] += 0.5*nrdf2[i];
2702 nrdf_vcm[ggrpnr(groups, egcVCM, i)] += 0.5*nrdf2[i];
2707 for (mb = 0; mb < mtop->nmolblock; mb++)
2709 molb = &mtop->molblock[mb];
2710 molt = &mtop->moltype[molb->type];
2711 atom = molt->atoms.atom;
2712 for (mol = 0; mol < molb->nmol; mol++)
2714 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
2716 ia = molt->ilist[ftype].iatoms;
2717 for (i = 0; i < molt->ilist[ftype].nr; )
2719 /* Subtract degrees of freedom for the constraints,
2720 * if the particles still have degrees of freedom left.
2721 * If one of the particles is a vsite or a shell, then all
2722 * constraint motion will go there, but since they do not
2723 * contribute to the constraints the degrees of freedom do not
2728 if (((atom[ia[1]].ptype == eptNucleus) ||
2729 (atom[ia[1]].ptype == eptAtom)) &&
2730 ((atom[ia[2]].ptype == eptNucleus) ||
2731 (atom[ia[2]].ptype == eptAtom)))
2749 imin = min(imin, nrdf2[ai]);
2750 jmin = min(jmin, nrdf2[aj]);
2753 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2754 nrdf_tc [ggrpnr(groups, egcTC, aj)] -= 0.5*jmin;
2755 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2756 nrdf_vcm[ggrpnr(groups, egcVCM, aj)] -= 0.5*jmin;
2758 ia += interaction_function[ftype].nratoms+1;
2759 i += interaction_function[ftype].nratoms+1;
2762 ia = molt->ilist[F_SETTLE].iatoms;
2763 for (i = 0; i < molt->ilist[F_SETTLE].nr; )
2765 /* Subtract 1 dof from every atom in the SETTLE */
2766 for (j = 0; j < 3; j++)
2769 imin = min(2, nrdf2[ai]);
2771 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2772 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2777 as += molt->atoms.nr;
2781 if (ir->ePull == epullCONSTRAINT)
2783 /* Correct nrdf for the COM constraints.
2784 * We correct using the TC and VCM group of the first atom
2785 * in the reference and pull group. If atoms in one pull group
2786 * belong to different TC or VCM groups it is anyhow difficult
2787 * to determine the optimal nrdf assignment.
2791 for (i = 0; i < pull->ncoord; i++)
2795 for (j = 0; j < 2; j++)
2797 const t_pull_group *pgrp;
2799 pgrp = &pull->group[pull->coord[i].group[j]];
2803 /* Subtract 1/2 dof from each group */
2805 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2806 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2807 if (nrdf_tc[ggrpnr(groups, egcTC, ai)] < 0)
2809 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)]]);
2814 /* We need to subtract the whole DOF from group j=1 */
2821 if (ir->nstcomm != 0)
2823 /* Subtract 3 from the number of degrees of freedom in each vcm group
2824 * when com translation is removed and 6 when rotation is removed
2827 switch (ir->comm_mode)
2830 n_sub = ndof_com(ir);
2837 gmx_incons("Checking comm_mode");
2840 for (i = 0; i < groups->grps[egcTC].nr; i++)
2842 /* Count the number of atoms of TC group i for every VCM group */
2843 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2848 for (ai = 0; ai < natoms; ai++)
2850 if (ggrpnr(groups, egcTC, ai) == i)
2852 na_vcm[ggrpnr(groups, egcVCM, ai)]++;
2856 /* Correct for VCM removal according to the fraction of each VCM
2857 * group present in this TC group.
2859 nrdf_uc = nrdf_tc[i];
2862 fprintf(debug, "T-group[%d] nrdf_uc = %g, n_sub = %g\n",
2866 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2868 if (nrdf_vcm[j] > n_sub)
2870 nrdf_tc[i] += nrdf_uc*((double)na_vcm[j]/(double)na_tot)*
2871 (nrdf_vcm[j] - n_sub)/nrdf_vcm[j];
2875 fprintf(debug, " nrdf_vcm[%d] = %g, nrdf = %g\n",
2876 j, nrdf_vcm[j], nrdf_tc[i]);
2881 for (i = 0; (i < groups->grps[egcTC].nr); i++)
2883 opts->nrdf[i] = nrdf_tc[i];
2884 if (opts->nrdf[i] < 0)
2889 "Number of degrees of freedom in T-Coupling group %s is %.2f\n",
2890 gnames[groups->grps[egcTC].nm_ind[i]], opts->nrdf[i]);
2899 static void decode_cos(char *s, t_cosines *cosine)
2902 char format[STRLEN], f1[STRLEN];
2914 sscanf(t, "%d", &(cosine->n));
2921 snew(cosine->a, cosine->n);
2922 snew(cosine->phi, cosine->n);
2924 sprintf(format, "%%*d");
2925 for (i = 0; (i < cosine->n); i++)
2928 strcat(f1, "%lf%lf");
2929 if (sscanf(t, f1, &a, &phi) < 2)
2931 gmx_fatal(FARGS, "Invalid input for electric field shift: '%s'", t);
2934 cosine->phi[i] = phi;
2935 strcat(format, "%*lf%*lf");
2942 static gmx_bool do_egp_flag(t_inputrec *ir, gmx_groups_t *groups,
2943 const char *option, const char *val, int flag)
2945 /* The maximum number of energy group pairs would be MAXPTR*(MAXPTR+1)/2.
2946 * But since this is much larger than STRLEN, such a line can not be parsed.
2947 * The real maximum is the number of names that fit in a string: STRLEN/2.
2949 #define EGP_MAX (STRLEN/2)
2950 int nelem, i, j, k, nr;
2951 char *names[EGP_MAX];
2955 gnames = groups->grpname;
2957 nelem = str_nelem(val, EGP_MAX, names);
2960 gmx_fatal(FARGS, "The number of groups for %s is odd", option);
2962 nr = groups->grps[egcENER].nr;
2964 for (i = 0; i < nelem/2; i++)
2968 gmx_strcasecmp(names[2*i], *(gnames[groups->grps[egcENER].nm_ind[j]])))
2974 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
2975 names[2*i], option);
2979 gmx_strcasecmp(names[2*i+1], *(gnames[groups->grps[egcENER].nm_ind[k]])))
2985 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
2986 names[2*i+1], option);
2988 if ((j < nr) && (k < nr))
2990 ir->opts.egp_flags[nr*j+k] |= flag;
2991 ir->opts.egp_flags[nr*k+j] |= flag;
3000 static void make_swap_groups(
3009 int ig = -1, i = 0, j;
3013 /* Just a quick check here, more thorough checks are in mdrun */
3014 if (strcmp(splitg0name, splitg1name) == 0)
3016 gmx_fatal(FARGS, "The split groups can not both be '%s'.", splitg0name);
3019 /* First get the swap group index atoms */
3020 ig = search_string(swapgname, grps->nr, gnames);
3021 swap->nat = grps->index[ig+1] - grps->index[ig];
3024 fprintf(stderr, "Swap group '%s' contains %d atoms.\n", swapgname, swap->nat);
3025 snew(swap->ind, swap->nat);
3026 for (i = 0; i < swap->nat; i++)
3028 swap->ind[i] = grps->a[grps->index[ig]+i];
3033 gmx_fatal(FARGS, "You defined an empty group of atoms for swapping.");
3036 /* Now do so for the split groups */
3037 for (j = 0; j < 2; j++)
3041 splitg = splitg0name;
3045 splitg = splitg1name;
3048 ig = search_string(splitg, grps->nr, gnames);
3049 swap->nat_split[j] = grps->index[ig+1] - grps->index[ig];
3050 if (swap->nat_split[j] > 0)
3052 fprintf(stderr, "Split group %d '%s' contains %d atom%s.\n",
3053 j, splitg, swap->nat_split[j], (swap->nat_split[j] > 1) ? "s" : "");
3054 snew(swap->ind_split[j], swap->nat_split[j]);
3055 for (i = 0; i < swap->nat_split[j]; i++)
3057 swap->ind_split[j][i] = grps->a[grps->index[ig]+i];
3062 gmx_fatal(FARGS, "Split group %d has to contain at least 1 atom!", j);
3066 /* Now get the solvent group index atoms */
3067 ig = search_string(solgname, grps->nr, gnames);
3068 swap->nat_sol = grps->index[ig+1] - grps->index[ig];
3069 if (swap->nat_sol > 0)
3071 fprintf(stderr, "Solvent group '%s' contains %d atoms.\n", solgname, swap->nat_sol);
3072 snew(swap->ind_sol, swap->nat_sol);
3073 for (i = 0; i < swap->nat_sol; i++)
3075 swap->ind_sol[i] = grps->a[grps->index[ig]+i];
3080 gmx_fatal(FARGS, "You defined an empty group of solvent. Cannot exchange ions.");
3085 void make_IMD_group(t_IMD *IMDgroup, char *IMDgname, t_blocka *grps, char **gnames)
3090 ig = search_string(IMDgname, grps->nr, gnames);
3091 IMDgroup->nat = grps->index[ig+1] - grps->index[ig];
3093 if (IMDgroup->nat > 0)
3095 fprintf(stderr, "Group '%s' with %d atoms can be activated for interactive molecular dynamics (IMD).\n",
3096 IMDgname, IMDgroup->nat);
3097 snew(IMDgroup->ind, IMDgroup->nat);
3098 for (i = 0; i < IMDgroup->nat; i++)
3100 IMDgroup->ind[i] = grps->a[grps->index[ig]+i];
3106 void do_index(const char* mdparin, const char *ndx,
3109 t_inputrec *ir, rvec *v,
3113 gmx_groups_t *groups;
3117 char warnbuf[STRLEN], **gnames;
3118 int nr, ntcg, ntau_t, nref_t, nacc, nofg, nSA, nSA_points, nSA_time, nSA_temp;
3121 int nacg, nfreeze, nfrdim, nenergy, nvcm, nuser;
3122 char *ptr1[MAXPTR], *ptr2[MAXPTR], *ptr3[MAXPTR];
3123 int i, j, k, restnm;
3125 gmx_bool bExcl, bTable, bSetTCpar, bAnneal, bRest;
3126 int nQMmethod, nQMbasis, nQMcharge, nQMmult, nbSH, nCASorb, nCASelec,
3127 nSAon, nSAoff, nSAsteps, nQMg, nbOPT, nbTS;
3128 char warn_buf[STRLEN];
3132 fprintf(stderr, "processing index file...\n");
3138 snew(grps->index, 1);
3140 atoms_all = gmx_mtop_global_atoms(mtop);
3141 analyse(&atoms_all, grps, &gnames, FALSE, TRUE);
3142 free_t_atoms(&atoms_all, FALSE);
3146 grps = init_index(ndx, &gnames);
3149 groups = &mtop->groups;
3150 natoms = mtop->natoms;
3151 symtab = &mtop->symtab;
3153 snew(groups->grpname, grps->nr+1);
3155 for (i = 0; (i < grps->nr); i++)
3157 groups->grpname[i] = put_symtab(symtab, gnames[i]);
3159 groups->grpname[i] = put_symtab(symtab, "rest");
3161 srenew(gnames, grps->nr+1);
3162 gnames[restnm] = *(groups->grpname[i]);
3163 groups->ngrpname = grps->nr+1;
3165 set_warning_line(wi, mdparin, -1);
3167 ntau_t = str_nelem(is->tau_t, MAXPTR, ptr1);
3168 nref_t = str_nelem(is->ref_t, MAXPTR, ptr2);
3169 ntcg = str_nelem(is->tcgrps, MAXPTR, ptr3);
3170 if ((ntau_t != ntcg) || (nref_t != ntcg))
3172 gmx_fatal(FARGS, "Invalid T coupling input: %d groups, %d ref-t values and "
3173 "%d tau-t values", ntcg, nref_t, ntau_t);
3176 bSetTCpar = (ir->etc || EI_SD(ir->eI) || ir->eI == eiBD || EI_TPI(ir->eI));
3177 do_numbering(natoms, groups, ntcg, ptr3, grps, gnames, egcTC,
3178 restnm, bSetTCpar ? egrptpALL : egrptpALL_GENREST, bVerbose, wi);
3179 nr = groups->grps[egcTC].nr;
3181 snew(ir->opts.nrdf, nr);
3182 snew(ir->opts.tau_t, nr);
3183 snew(ir->opts.ref_t, nr);
3184 if (ir->eI == eiBD && ir->bd_fric == 0)
3186 fprintf(stderr, "bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
3193 gmx_fatal(FARGS, "Not enough ref-t and tau-t values!");
3197 for (i = 0; (i < nr); i++)
3199 ir->opts.tau_t[i] = strtod(ptr1[i], NULL);
3200 if ((ir->eI == eiBD || ir->eI == eiSD2) && ir->opts.tau_t[i] <= 0)
3202 sprintf(warn_buf, "With integrator %s tau-t should be larger than 0", ei_names[ir->eI]);
3203 warning_error(wi, warn_buf);
3206 if (ir->etc != etcVRESCALE && ir->opts.tau_t[i] == 0)
3208 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.");
3211 if (ir->opts.tau_t[i] >= 0)
3213 tau_min = min(tau_min, ir->opts.tau_t[i]);
3216 if (ir->etc != etcNO && ir->nsttcouple == -1)
3218 ir->nsttcouple = ir_optimal_nsttcouple(ir);
3223 if ((ir->etc == etcNOSEHOOVER) && (ir->epc == epcBERENDSEN))
3225 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");
3227 if ((ir->epc == epcMTTK) && (ir->etc > etcNO))
3229 if (ir->nstpcouple != ir->nsttcouple)
3231 int mincouple = min(ir->nstpcouple, ir->nsttcouple);
3232 ir->nstpcouple = ir->nsttcouple = mincouple;
3233 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);
3234 warning_note(wi, warn_buf);
3238 /* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
3239 primarily for testing purposes, and does not work with temperature coupling other than 1 */
3241 if (ETC_ANDERSEN(ir->etc))
3243 if (ir->nsttcouple != 1)
3246 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");
3247 warning_note(wi, warn_buf);
3250 nstcmin = tcouple_min_integration_steps(ir->etc);
3253 if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin)
3255 sprintf(warn_buf, "For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
3256 ETCOUPLTYPE(ir->etc),
3258 ir->nsttcouple*ir->delta_t);
3259 warning(wi, warn_buf);
3262 for (i = 0; (i < nr); i++)
3264 ir->opts.ref_t[i] = strtod(ptr2[i], NULL);
3265 if (ir->opts.ref_t[i] < 0)
3267 gmx_fatal(FARGS, "ref-t for group %d negative", i);
3270 /* set the lambda mc temperature to the md integrator temperature (which should be defined
3271 if we are in this conditional) if mc_temp is negative */
3272 if (ir->expandedvals->mc_temp < 0)
3274 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */
3278 /* Simulated annealing for each group. There are nr groups */
3279 nSA = str_nelem(is->anneal, MAXPTR, ptr1);
3280 if (nSA == 1 && (ptr1[0][0] == 'n' || ptr1[0][0] == 'N'))
3284 if (nSA > 0 && nSA != nr)
3286 gmx_fatal(FARGS, "Not enough annealing values: %d (for %d groups)\n", nSA, nr);
3290 snew(ir->opts.annealing, nr);
3291 snew(ir->opts.anneal_npoints, nr);
3292 snew(ir->opts.anneal_time, nr);
3293 snew(ir->opts.anneal_temp, nr);
3294 for (i = 0; i < nr; i++)
3296 ir->opts.annealing[i] = eannNO;
3297 ir->opts.anneal_npoints[i] = 0;
3298 ir->opts.anneal_time[i] = NULL;
3299 ir->opts.anneal_temp[i] = NULL;
3304 for (i = 0; i < nr; i++)
3306 if (ptr1[i][0] == 'n' || ptr1[i][0] == 'N')
3308 ir->opts.annealing[i] = eannNO;
3310 else if (ptr1[i][0] == 's' || ptr1[i][0] == 'S')
3312 ir->opts.annealing[i] = eannSINGLE;
3315 else if (ptr1[i][0] == 'p' || ptr1[i][0] == 'P')
3317 ir->opts.annealing[i] = eannPERIODIC;
3323 /* Read the other fields too */
3324 nSA_points = str_nelem(is->anneal_npoints, MAXPTR, ptr1);
3325 if (nSA_points != nSA)
3327 gmx_fatal(FARGS, "Found %d annealing-npoints values for %d groups\n", nSA_points, nSA);
3329 for (k = 0, i = 0; i < nr; i++)
3331 ir->opts.anneal_npoints[i] = strtol(ptr1[i], NULL, 10);
3332 if (ir->opts.anneal_npoints[i] == 1)
3334 gmx_fatal(FARGS, "Please specify at least a start and an end point for annealing\n");
3336 snew(ir->opts.anneal_time[i], ir->opts.anneal_npoints[i]);
3337 snew(ir->opts.anneal_temp[i], ir->opts.anneal_npoints[i]);
3338 k += ir->opts.anneal_npoints[i];
3341 nSA_time = str_nelem(is->anneal_time, MAXPTR, ptr1);
3344 gmx_fatal(FARGS, "Found %d annealing-time values, wanter %d\n", nSA_time, k);
3346 nSA_temp = str_nelem(is->anneal_temp, MAXPTR, ptr2);
3349 gmx_fatal(FARGS, "Found %d annealing-temp values, wanted %d\n", nSA_temp, k);
3352 for (i = 0, k = 0; i < nr; i++)
3355 for (j = 0; j < ir->opts.anneal_npoints[i]; j++)
3357 ir->opts.anneal_time[i][j] = strtod(ptr1[k], NULL);
3358 ir->opts.anneal_temp[i][j] = strtod(ptr2[k], NULL);
3361 if (ir->opts.anneal_time[i][0] > (ir->init_t+GMX_REAL_EPS))
3363 gmx_fatal(FARGS, "First time point for annealing > init_t.\n");
3369 if (ir->opts.anneal_time[i][j] < ir->opts.anneal_time[i][j-1])
3371 gmx_fatal(FARGS, "Annealing timepoints out of order: t=%f comes after t=%f\n",
3372 ir->opts.anneal_time[i][j], ir->opts.anneal_time[i][j-1]);
3375 if (ir->opts.anneal_temp[i][j] < 0)
3377 gmx_fatal(FARGS, "Found negative temperature in annealing: %f\n", ir->opts.anneal_temp[i][j]);
3382 /* Print out some summary information, to make sure we got it right */
3383 for (i = 0, k = 0; i < nr; i++)
3385 if (ir->opts.annealing[i] != eannNO)
3387 j = groups->grps[egcTC].nm_ind[i];
3388 fprintf(stderr, "Simulated annealing for group %s: %s, %d timepoints\n",
3389 *(groups->grpname[j]), eann_names[ir->opts.annealing[i]],
3390 ir->opts.anneal_npoints[i]);
3391 fprintf(stderr, "Time (ps) Temperature (K)\n");
3392 /* All terms except the last one */
3393 for (j = 0; j < (ir->opts.anneal_npoints[i]-1); j++)
3395 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3398 /* Finally the last one */
3399 j = ir->opts.anneal_npoints[i]-1;
3400 if (ir->opts.annealing[i] == eannSINGLE)
3402 fprintf(stderr, "%9.1f- %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3406 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3407 if (fabs(ir->opts.anneal_temp[i][j]-ir->opts.anneal_temp[i][0]) > GMX_REAL_EPS)
3409 warning_note(wi, "There is a temperature jump when your annealing loops back.\n");
3418 if (ir->ePull != epullNO)
3420 make_pull_groups(ir->pull, is->pull_grp, grps, gnames);
3422 make_pull_coords(ir->pull);
3427 make_rotation_groups(ir->rot, is->rot_grp, grps, gnames);
3430 if (ir->eSwapCoords != eswapNO)
3432 make_swap_groups(ir->swap, swapgrp, splitgrp0, splitgrp1, solgrp, grps, gnames);
3435 /* Make indices for IMD session */
3438 make_IMD_group(ir->imd, is->imd_grp, grps, gnames);
3441 nacc = str_nelem(is->acc, MAXPTR, ptr1);
3442 nacg = str_nelem(is->accgrps, MAXPTR, ptr2);
3443 if (nacg*DIM != nacc)
3445 gmx_fatal(FARGS, "Invalid Acceleration input: %d groups and %d acc. values",
3448 do_numbering(natoms, groups, nacg, ptr2, grps, gnames, egcACC,
3449 restnm, egrptpALL_GENREST, bVerbose, wi);
3450 nr = groups->grps[egcACC].nr;
3451 snew(ir->opts.acc, nr);
3452 ir->opts.ngacc = nr;
3454 for (i = k = 0; (i < nacg); i++)
3456 for (j = 0; (j < DIM); j++, k++)
3458 ir->opts.acc[i][j] = strtod(ptr1[k], NULL);
3461 for (; (i < nr); i++)
3463 for (j = 0; (j < DIM); j++)
3465 ir->opts.acc[i][j] = 0;
3469 nfrdim = str_nelem(is->frdim, MAXPTR, ptr1);
3470 nfreeze = str_nelem(is->freeze, MAXPTR, ptr2);
3471 if (nfrdim != DIM*nfreeze)
3473 gmx_fatal(FARGS, "Invalid Freezing input: %d groups and %d freeze values",
3476 do_numbering(natoms, groups, nfreeze, ptr2, grps, gnames, egcFREEZE,
3477 restnm, egrptpALL_GENREST, bVerbose, wi);
3478 nr = groups->grps[egcFREEZE].nr;
3479 ir->opts.ngfrz = nr;
3480 snew(ir->opts.nFreeze, nr);
3481 for (i = k = 0; (i < nfreeze); i++)
3483 for (j = 0; (j < DIM); j++, k++)
3485 ir->opts.nFreeze[i][j] = (gmx_strncasecmp(ptr1[k], "Y", 1) == 0);
3486 if (!ir->opts.nFreeze[i][j])
3488 if (gmx_strncasecmp(ptr1[k], "N", 1) != 0)
3490 sprintf(warnbuf, "Please use Y(ES) or N(O) for freezedim only "
3491 "(not %s)", ptr1[k]);
3492 warning(wi, warn_buf);
3497 for (; (i < nr); i++)
3499 for (j = 0; (j < DIM); j++)
3501 ir->opts.nFreeze[i][j] = 0;
3505 nenergy = str_nelem(is->energy, MAXPTR, ptr1);
3506 do_numbering(natoms, groups, nenergy, ptr1, grps, gnames, egcENER,
3507 restnm, egrptpALL_GENREST, bVerbose, wi);
3508 add_wall_energrps(groups, ir->nwall, symtab);
3509 ir->opts.ngener = groups->grps[egcENER].nr;
3510 nvcm = str_nelem(is->vcm, MAXPTR, ptr1);
3512 do_numbering(natoms, groups, nvcm, ptr1, grps, gnames, egcVCM,
3513 restnm, nvcm == 0 ? egrptpALL_GENREST : egrptpPART, bVerbose, wi);
3516 warning(wi, "Some atoms are not part of any center of mass motion removal group.\n"
3517 "This may lead to artifacts.\n"
3518 "In most cases one should use one group for the whole system.");
3521 /* Now we have filled the freeze struct, so we can calculate NRDF */
3522 calc_nrdf(mtop, ir, gnames);
3528 /* Must check per group! */
3529 for (i = 0; (i < ir->opts.ngtc); i++)
3531 ntot += ir->opts.nrdf[i];
3533 if (ntot != (DIM*natoms))
3535 fac = sqrt(ntot/(DIM*natoms));
3538 fprintf(stderr, "Scaling velocities by a factor of %.3f to account for constraints\n"
3539 "and removal of center of mass motion\n", fac);
3541 for (i = 0; (i < natoms); i++)
3543 svmul(fac, v[i], v[i]);
3548 nuser = str_nelem(is->user1, MAXPTR, ptr1);
3549 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser1,
3550 restnm, egrptpALL_GENREST, bVerbose, wi);
3551 nuser = str_nelem(is->user2, MAXPTR, ptr1);
3552 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser2,
3553 restnm, egrptpALL_GENREST, bVerbose, wi);
3554 nuser = str_nelem(is->x_compressed_groups, MAXPTR, ptr1);
3555 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcCompressedX,
3556 restnm, egrptpONE, bVerbose, wi);
3557 nofg = str_nelem(is->orirefitgrp, MAXPTR, ptr1);
3558 do_numbering(natoms, groups, nofg, ptr1, grps, gnames, egcORFIT,
3559 restnm, egrptpALL_GENREST, bVerbose, wi);
3561 /* QMMM input processing */
3562 nQMg = str_nelem(is->QMMM, MAXPTR, ptr1);
3563 nQMmethod = str_nelem(is->QMmethod, MAXPTR, ptr2);
3564 nQMbasis = str_nelem(is->QMbasis, MAXPTR, ptr3);
3565 if ((nQMmethod != nQMg) || (nQMbasis != nQMg))
3567 gmx_fatal(FARGS, "Invalid QMMM input: %d groups %d basissets"
3568 " and %d methods\n", nQMg, nQMbasis, nQMmethod);
3570 /* group rest, if any, is always MM! */
3571 do_numbering(natoms, groups, nQMg, ptr1, grps, gnames, egcQMMM,
3572 restnm, egrptpALL_GENREST, bVerbose, wi);
3573 nr = nQMg; /*atoms->grps[egcQMMM].nr;*/
3574 ir->opts.ngQM = nQMg;
3575 snew(ir->opts.QMmethod, nr);
3576 snew(ir->opts.QMbasis, nr);
3577 for (i = 0; i < nr; i++)
3579 /* input consists of strings: RHF CASSCF PM3 .. These need to be
3580 * converted to the corresponding enum in names.c
3582 ir->opts.QMmethod[i] = search_QMstring(ptr2[i], eQMmethodNR,
3584 ir->opts.QMbasis[i] = search_QMstring(ptr3[i], eQMbasisNR,
3588 nQMmult = str_nelem(is->QMmult, MAXPTR, ptr1);
3589 nQMcharge = str_nelem(is->QMcharge, MAXPTR, ptr2);
3590 nbSH = str_nelem(is->bSH, MAXPTR, ptr3);
3591 snew(ir->opts.QMmult, nr);
3592 snew(ir->opts.QMcharge, nr);
3593 snew(ir->opts.bSH, nr);
3595 for (i = 0; i < nr; i++)
3597 ir->opts.QMmult[i] = strtol(ptr1[i], NULL, 10);
3598 ir->opts.QMcharge[i] = strtol(ptr2[i], NULL, 10);
3599 ir->opts.bSH[i] = (gmx_strncasecmp(ptr3[i], "Y", 1) == 0);
3602 nCASelec = str_nelem(is->CASelectrons, MAXPTR, ptr1);
3603 nCASorb = str_nelem(is->CASorbitals, MAXPTR, ptr2);
3604 snew(ir->opts.CASelectrons, nr);
3605 snew(ir->opts.CASorbitals, nr);
3606 for (i = 0; i < nr; i++)
3608 ir->opts.CASelectrons[i] = strtol(ptr1[i], NULL, 10);
3609 ir->opts.CASorbitals[i] = strtol(ptr2[i], NULL, 10);
3611 /* special optimization options */
3613 nbOPT = str_nelem(is->bOPT, MAXPTR, ptr1);
3614 nbTS = str_nelem(is->bTS, MAXPTR, ptr2);
3615 snew(ir->opts.bOPT, nr);
3616 snew(ir->opts.bTS, nr);
3617 for (i = 0; i < nr; i++)
3619 ir->opts.bOPT[i] = (gmx_strncasecmp(ptr1[i], "Y", 1) == 0);
3620 ir->opts.bTS[i] = (gmx_strncasecmp(ptr2[i], "Y", 1) == 0);
3622 nSAon = str_nelem(is->SAon, MAXPTR, ptr1);
3623 nSAoff = str_nelem(is->SAoff, MAXPTR, ptr2);
3624 nSAsteps = str_nelem(is->SAsteps, MAXPTR, ptr3);
3625 snew(ir->opts.SAon, nr);
3626 snew(ir->opts.SAoff, nr);
3627 snew(ir->opts.SAsteps, nr);
3629 for (i = 0; i < nr; i++)
3631 ir->opts.SAon[i] = strtod(ptr1[i], NULL);
3632 ir->opts.SAoff[i] = strtod(ptr2[i], NULL);
3633 ir->opts.SAsteps[i] = strtol(ptr3[i], NULL, 10);
3635 /* end of QMMM input */
3639 for (i = 0; (i < egcNR); i++)
3641 fprintf(stderr, "%-16s has %d element(s):", gtypes[i], groups->grps[i].nr);
3642 for (j = 0; (j < groups->grps[i].nr); j++)
3644 fprintf(stderr, " %s", *(groups->grpname[groups->grps[i].nm_ind[j]]));
3646 fprintf(stderr, "\n");
3650 nr = groups->grps[egcENER].nr;
3651 snew(ir->opts.egp_flags, nr*nr);
3653 bExcl = do_egp_flag(ir, groups, "energygrp-excl", is->egpexcl, EGP_EXCL);
3654 if (bExcl && ir->cutoff_scheme == ecutsVERLET)
3656 warning_error(wi, "Energy group exclusions are not (yet) implemented for the Verlet scheme");
3658 if (bExcl && EEL_FULL(ir->coulombtype))
3660 warning(wi, "Can not exclude the lattice Coulomb energy between energy groups");
3663 bTable = do_egp_flag(ir, groups, "energygrp-table", is->egptable, EGP_TABLE);
3664 if (bTable && !(ir->vdwtype == evdwUSER) &&
3665 !(ir->coulombtype == eelUSER) && !(ir->coulombtype == eelPMEUSER) &&
3666 !(ir->coulombtype == eelPMEUSERSWITCH))
3668 gmx_fatal(FARGS, "Can only have energy group pair tables in combination with user tables for VdW and/or Coulomb");
3671 decode_cos(is->efield_x, &(ir->ex[XX]));
3672 decode_cos(is->efield_xt, &(ir->et[XX]));
3673 decode_cos(is->efield_y, &(ir->ex[YY]));
3674 decode_cos(is->efield_yt, &(ir->et[YY]));
3675 decode_cos(is->efield_z, &(ir->ex[ZZ]));
3676 decode_cos(is->efield_zt, &(ir->et[ZZ]));
3680 do_adress_index(ir->adress, groups, gnames, &(ir->opts), wi);
3683 for (i = 0; (i < grps->nr); i++)
3695 static void check_disre(gmx_mtop_t *mtop)
3697 gmx_ffparams_t *ffparams;
3698 t_functype *functype;
3700 int i, ndouble, ftype;
3701 int label, old_label;
3703 if (gmx_mtop_ftype_count(mtop, F_DISRES) > 0)
3705 ffparams = &mtop->ffparams;
3706 functype = ffparams->functype;
3707 ip = ffparams->iparams;
3710 for (i = 0; i < ffparams->ntypes; i++)
3712 ftype = functype[i];
3713 if (ftype == F_DISRES)
3715 label = ip[i].disres.label;
3716 if (label == old_label)
3718 fprintf(stderr, "Distance restraint index %d occurs twice\n", label);
3726 gmx_fatal(FARGS, "Found %d double distance restraint indices,\n"
3727 "probably the parameters for multiple pairs in one restraint "
3728 "are not identical\n", ndouble);
3733 static gmx_bool absolute_reference(t_inputrec *ir, gmx_mtop_t *sys,
3734 gmx_bool posres_only,
3738 gmx_mtop_ilistloop_t iloop;
3748 for (d = 0; d < DIM; d++)
3750 AbsRef[d] = (d < ndof_com(ir) ? 0 : 1);
3752 /* Check for freeze groups */
3753 for (g = 0; g < ir->opts.ngfrz; g++)
3755 for (d = 0; d < DIM; d++)
3757 if (ir->opts.nFreeze[g][d] != 0)
3765 /* Check for position restraints */
3766 iloop = gmx_mtop_ilistloop_init(sys);
3767 while (gmx_mtop_ilistloop_next(iloop, &ilist, &nmol))
3770 (AbsRef[XX] == 0 || AbsRef[YY] == 0 || AbsRef[ZZ] == 0))
3772 for (i = 0; i < ilist[F_POSRES].nr; i += 2)
3774 pr = &sys->ffparams.iparams[ilist[F_POSRES].iatoms[i]];
3775 for (d = 0; d < DIM; d++)
3777 if (pr->posres.fcA[d] != 0)
3783 for (i = 0; i < ilist[F_FBPOSRES].nr; i += 2)
3785 /* Check for flat-bottom posres */
3786 pr = &sys->ffparams.iparams[ilist[F_FBPOSRES].iatoms[i]];
3787 if (pr->fbposres.k != 0)
3789 switch (pr->fbposres.geom)
3791 case efbposresSPHERE:
3792 AbsRef[XX] = AbsRef[YY] = AbsRef[ZZ] = 1;
3794 case efbposresCYLINDER:
3795 AbsRef[XX] = AbsRef[YY] = 1;
3797 case efbposresX: /* d=XX */
3798 case efbposresY: /* d=YY */
3799 case efbposresZ: /* d=ZZ */
3800 d = pr->fbposres.geom - efbposresX;
3804 gmx_fatal(FARGS, " Invalid geometry for flat-bottom position restraint.\n"
3805 "Expected nr between 1 and %d. Found %d\n", efbposresNR-1,
3813 return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
3817 check_combination_rule_differences(const gmx_mtop_t *mtop, int state,
3818 gmx_bool *bC6ParametersWorkWithGeometricRules,
3819 gmx_bool *bC6ParametersWorkWithLBRules,
3820 gmx_bool *bLBRulesPossible)
3822 int ntypes, tpi, tpj, thisLBdiff, thisgeomdiff;
3825 double geometricdiff, LBdiff;
3826 double c6i, c6j, c12i, c12j;
3827 double c6, c6_geometric, c6_LB;
3828 double sigmai, sigmaj, epsi, epsj;
3829 gmx_bool bCanDoLBRules, bCanDoGeometricRules;
3832 /* A tolerance of 1e-5 seems reasonable for (possibly hand-typed)
3833 * force-field floating point parameters.
3836 ptr = getenv("GMX_LJCOMB_TOL");
3841 sscanf(ptr, "%lf", &dbl);
3845 *bC6ParametersWorkWithLBRules = TRUE;
3846 *bC6ParametersWorkWithGeometricRules = TRUE;
3847 bCanDoLBRules = TRUE;
3848 bCanDoGeometricRules = TRUE;
3849 ntypes = mtop->ffparams.atnr;
3850 snew(typecount, ntypes);
3851 gmx_mtop_count_atomtypes(mtop, state, typecount);
3852 geometricdiff = LBdiff = 0.0;
3853 *bLBRulesPossible = TRUE;
3854 for (tpi = 0; tpi < ntypes; ++tpi)
3856 c6i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c6;
3857 c12i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c12;
3858 for (tpj = tpi; tpj < ntypes; ++tpj)
3860 c6j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c6;
3861 c12j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c12;
3862 c6 = mtop->ffparams.iparams[ntypes * tpi + tpj].lj.c6;
3863 c6_geometric = sqrt(c6i * c6j);
3864 if (!gmx_numzero(c6_geometric))
3866 if (!gmx_numzero(c12i) && !gmx_numzero(c12j))
3868 sigmai = pow(c12i / c6i, 1.0/6.0);
3869 sigmaj = pow(c12j / c6j, 1.0/6.0);
3870 epsi = c6i * c6i /(4.0 * c12i);
3871 epsj = c6j * c6j /(4.0 * c12j);
3872 c6_LB = 4.0 * pow(epsi * epsj, 1.0/2.0) * pow(0.5 * (sigmai + sigmaj), 6);
3876 *bLBRulesPossible = FALSE;
3877 c6_LB = c6_geometric;
3879 bCanDoLBRules = gmx_within_tol(c6_LB, c6, tol);
3882 if (FALSE == bCanDoLBRules)
3884 *bC6ParametersWorkWithLBRules = FALSE;
3887 bCanDoGeometricRules = gmx_within_tol(c6_geometric, c6, tol);
3889 if (FALSE == bCanDoGeometricRules)
3891 *bC6ParametersWorkWithGeometricRules = FALSE;
3899 check_combination_rules(const t_inputrec *ir, const gmx_mtop_t *mtop,
3903 gmx_bool bLBRulesPossible, bC6ParametersWorkWithGeometricRules, bC6ParametersWorkWithLBRules;
3905 check_combination_rule_differences(mtop, 0,
3906 &bC6ParametersWorkWithGeometricRules,
3907 &bC6ParametersWorkWithLBRules,
3909 if (ir->ljpme_combination_rule == eljpmeLB)
3911 if (FALSE == bC6ParametersWorkWithLBRules || FALSE == bLBRulesPossible)
3913 warning(wi, "You are using arithmetic-geometric combination rules "
3914 "in LJ-PME, but your non-bonded C6 parameters do not "
3915 "follow these rules.");
3920 if (FALSE == bC6ParametersWorkWithGeometricRules)
3922 if (ir->eDispCorr != edispcNO)
3924 warning_note(wi, "You are using geometric combination rules in "
3925 "LJ-PME, but your non-bonded C6 parameters do "
3926 "not follow these rules. "
3927 "This will introduce very small errors in the forces and energies in "
3928 "your simulations. Dispersion correction will correct total energy "
3929 "and/or pressure for isotropic systems, but not forces or surface tensions.");
3933 warning_note(wi, "You are using geometric combination rules in "
3934 "LJ-PME, but your non-bonded C6 parameters do "
3935 "not follow these rules. "
3936 "This will introduce very small errors in the forces and energies in "
3937 "your simulations. If your system is homogeneous, consider using dispersion correction "
3938 "for the total energy and pressure.");
3944 void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
3947 char err_buf[STRLEN];
3948 int i, m, c, nmol, npct;
3949 gmx_bool bCharge, bAcc;
3950 real gdt_max, *mgrp, mt;
3952 gmx_mtop_atomloop_block_t aloopb;
3953 gmx_mtop_atomloop_all_t aloop;
3956 char warn_buf[STRLEN];
3958 set_warning_line(wi, mdparin, -1);
3960 if (ir->cutoff_scheme == ecutsVERLET &&
3961 ir->verletbuf_tol > 0 &&
3963 ((EI_MD(ir->eI) || EI_SD(ir->eI)) &&
3964 (ir->etc == etcVRESCALE || ir->etc == etcBERENDSEN)))
3966 /* Check if a too small Verlet buffer might potentially
3967 * cause more drift than the thermostat can couple off.
3969 /* Temperature error fraction for warning and suggestion */
3970 const real T_error_warn = 0.002;
3971 const real T_error_suggest = 0.001;
3972 /* For safety: 2 DOF per atom (typical with constraints) */
3973 const real nrdf_at = 2;
3974 real T, tau, max_T_error;
3979 for (i = 0; i < ir->opts.ngtc; i++)
3981 T = max(T, ir->opts.ref_t[i]);
3982 tau = max(tau, ir->opts.tau_t[i]);
3986 /* This is a worst case estimate of the temperature error,
3987 * assuming perfect buffer estimation and no cancelation
3988 * of errors. The factor 0.5 is because energy distributes
3989 * equally over Ekin and Epot.
3991 max_T_error = 0.5*tau*ir->verletbuf_tol/(nrdf_at*BOLTZ*T);
3992 if (max_T_error > T_error_warn)
3994 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.",
3995 ir->verletbuf_tol, T, tau,
3997 100*T_error_suggest,
3998 ir->verletbuf_tol*T_error_suggest/max_T_error);
3999 warning(wi, warn_buf);
4004 if (ETC_ANDERSEN(ir->etc))
4008 for (i = 0; i < ir->opts.ngtc; i++)
4010 sprintf(err_buf, "all tau_t must currently be equal using Andersen temperature control, violated for group %d", i);
4011 CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
4012 sprintf(err_buf, "all tau_t must be postive using Andersen temperature control, tau_t[%d]=%10.6f",
4013 i, ir->opts.tau_t[i]);
4014 CHECK(ir->opts.tau_t[i] < 0);
4017 for (i = 0; i < ir->opts.ngtc; i++)
4019 int nsteps = (int)(ir->opts.tau_t[i]/ir->delta_t);
4020 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);
4021 CHECK((nsteps % ir->nstcomm) && (ir->etc == etcANDERSENMASSIVE));
4025 if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD &&
4026 ir->comm_mode == ecmNO &&
4027 !(absolute_reference(ir, sys, FALSE, AbsRef) || ir->nsteps <= 10) &&
4028 !ETC_ANDERSEN(ir->etc))
4030 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");
4033 /* Check for pressure coupling with absolute position restraints */
4034 if (ir->epc != epcNO && ir->refcoord_scaling == erscNO)
4036 absolute_reference(ir, sys, TRUE, AbsRef);
4038 for (m = 0; m < DIM; m++)
4040 if (AbsRef[m] && norm2(ir->compress[m]) > 0)
4042 warning(wi, "You are using pressure coupling with absolute position restraints, this will give artifacts. Use the refcoord_scaling option.");
4050 aloopb = gmx_mtop_atomloop_block_init(sys);
4051 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
4053 if (atom->q != 0 || atom->qB != 0)
4061 if (EEL_FULL(ir->coulombtype))
4064 "You are using full electrostatics treatment %s for a system without charges.\n"
4065 "This costs a lot of performance for just processing zeros, consider using %s instead.\n",
4066 EELTYPE(ir->coulombtype), EELTYPE(eelCUT));
4067 warning(wi, err_buf);
4072 if (ir->coulombtype == eelCUT && ir->rcoulomb > 0 && !ir->implicit_solvent)
4075 "You are using a plain Coulomb cut-off, which might produce artifacts.\n"
4076 "You might want to consider using %s electrostatics.\n",
4078 warning_note(wi, err_buf);
4082 /* Check if combination rules used in LJ-PME are the same as in the force field */
4083 if (EVDW_PME(ir->vdwtype))
4085 check_combination_rules(ir, sys, wi);
4088 /* Generalized reaction field */
4089 if (ir->opts.ngtc == 0)
4091 sprintf(err_buf, "No temperature coupling while using coulombtype %s",
4093 CHECK(ir->coulombtype == eelGRF);
4097 sprintf(err_buf, "When using coulombtype = %s"
4098 " ref-t for temperature coupling should be > 0",
4100 CHECK((ir->coulombtype == eelGRF) && (ir->opts.ref_t[0] <= 0));
4103 if (ir->eI == eiSD1 &&
4104 (gmx_mtop_ftype_count(sys, F_CONSTR) > 0 ||
4105 gmx_mtop_ftype_count(sys, F_SETTLE) > 0))
4107 sprintf(warn_buf, "With constraints integrator %s is less accurate, consider using %s instead", ei_names[ir->eI], ei_names[eiSD2]);
4108 warning_note(wi, warn_buf);
4112 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4114 for (m = 0; (m < DIM); m++)
4116 if (fabs(ir->opts.acc[i][m]) > 1e-6)
4125 snew(mgrp, sys->groups.grps[egcACC].nr);
4126 aloop = gmx_mtop_atomloop_all_init(sys);
4127 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
4129 mgrp[ggrpnr(&sys->groups, egcACC, i)] += atom->m;
4132 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4134 for (m = 0; (m < DIM); m++)
4136 acc[m] += ir->opts.acc[i][m]*mgrp[i];
4140 for (m = 0; (m < DIM); m++)
4142 if (fabs(acc[m]) > 1e-6)
4144 const char *dim[DIM] = { "X", "Y", "Z" };
4146 "Net Acceleration in %s direction, will %s be corrected\n",
4147 dim[m], ir->nstcomm != 0 ? "" : "not");
4148 if (ir->nstcomm != 0 && m < ndof_com(ir))
4151 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4153 ir->opts.acc[i][m] -= acc[m];
4161 if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0 &&
4162 !gmx_within_tol(sys->ffparams.reppow, 12.0, 10*GMX_DOUBLE_EPS))
4164 gmx_fatal(FARGS, "Soft-core interactions are only supported with VdW repulsion power 12");
4167 if (ir->ePull != epullNO)
4169 gmx_bool bPullAbsoluteRef;
4171 bPullAbsoluteRef = FALSE;
4172 for (i = 0; i < ir->pull->ncoord; i++)
4174 bPullAbsoluteRef = bPullAbsoluteRef ||
4175 ir->pull->coord[i].group[0] == 0 ||
4176 ir->pull->coord[i].group[1] == 0;
4178 if (bPullAbsoluteRef)
4180 absolute_reference(ir, sys, FALSE, AbsRef);
4181 for (m = 0; m < DIM; m++)
4183 if (ir->pull->dim[m] && !AbsRef[m])
4185 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.");
4191 if (ir->pull->eGeom == epullgDIRPBC)
4193 for (i = 0; i < 3; i++)
4195 for (m = 0; m <= i; m++)
4197 if ((ir->epc != epcNO && ir->compress[i][m] != 0) ||
4198 ir->deform[i][m] != 0)
4200 for (c = 0; c < ir->pull->ncoord; c++)
4202 if (ir->pull->coord[c].vec[m] != 0)
4204 gmx_fatal(FARGS, "Can not have dynamic box while using pull geometry '%s' (dim %c)", EPULLGEOM(ir->pull->eGeom), 'x'+m);
4216 void double_check(t_inputrec *ir, matrix box, gmx_bool bConstr, warninp_t wi)
4220 char warn_buf[STRLEN];
4223 ptr = check_box(ir->ePBC, box);
4226 warning_error(wi, ptr);
4229 if (bConstr && ir->eConstrAlg == econtSHAKE)
4231 if (ir->shake_tol <= 0.0)
4233 sprintf(warn_buf, "ERROR: shake-tol must be > 0 instead of %g\n",
4235 warning_error(wi, warn_buf);
4238 if (IR_TWINRANGE(*ir) && ir->nstlist > 1)
4240 sprintf(warn_buf, "With twin-range cut-off's and SHAKE the virial and the pressure are incorrect.");
4241 if (ir->epc == epcNO)
4243 warning(wi, warn_buf);
4247 warning_error(wi, warn_buf);
4252 if ( (ir->eConstrAlg == econtLINCS) && bConstr)
4254 /* If we have Lincs constraints: */
4255 if (ir->eI == eiMD && ir->etc == etcNO &&
4256 ir->eConstrAlg == econtLINCS && ir->nLincsIter == 1)
4258 sprintf(warn_buf, "For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
4259 warning_note(wi, warn_buf);
4262 if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder < 8))
4264 sprintf(warn_buf, "For accurate %s with LINCS constraints, lincs-order should be 8 or more.", ei_names[ir->eI]);
4265 warning_note(wi, warn_buf);
4267 if (ir->epc == epcMTTK)
4269 warning_error(wi, "MTTK not compatible with lincs -- use shake instead.");
4273 if (bConstr && ir->epc == epcMTTK)
4275 warning_note(wi, "MTTK with constraints is deprecated, and will be removed in GROMACS 5.1");
4278 if (ir->LincsWarnAngle > 90.0)
4280 sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");
4281 warning(wi, warn_buf);
4282 ir->LincsWarnAngle = 90.0;
4285 if (ir->ePBC != epbcNONE)
4287 if (ir->nstlist == 0)
4289 warning(wi, "With nstlist=0 atoms are only put into the box at step 0, therefore drifting atoms might cause the simulation to crash.");
4291 bTWIN = (ir->rlistlong > ir->rlist);
4292 if (ir->ns_type == ensGRID)
4294 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
4296 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",
4297 bTWIN ? (ir->rcoulomb == ir->rlistlong ? "rcoulomb" : "rvdw") : "rlist");
4298 warning_error(wi, warn_buf);
4303 min_size = min(box[XX][XX], min(box[YY][YY], box[ZZ][ZZ]));
4304 if (2*ir->rlistlong >= min_size)
4306 sprintf(warn_buf, "ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist.");
4307 warning_error(wi, warn_buf);
4310 fprintf(stderr, "Grid search might allow larger cut-off's than simple search with triclinic boxes.");
4317 void check_chargegroup_radii(const gmx_mtop_t *mtop, const t_inputrec *ir,
4321 real rvdw1, rvdw2, rcoul1, rcoul2;
4322 char warn_buf[STRLEN];
4324 calc_chargegroup_radii(mtop, x, &rvdw1, &rvdw2, &rcoul1, &rcoul2);
4328 printf("Largest charge group radii for Van der Waals: %5.3f, %5.3f nm\n",
4333 printf("Largest charge group radii for Coulomb: %5.3f, %5.3f nm\n",
4339 if (rvdw1 + rvdw2 > ir->rlist ||
4340 rcoul1 + rcoul2 > ir->rlist)
4343 "The sum of the two largest charge group radii (%f) "
4344 "is larger than rlist (%f)\n",
4345 max(rvdw1+rvdw2, rcoul1+rcoul2), ir->rlist);
4346 warning(wi, warn_buf);
4350 /* Here we do not use the zero at cut-off macro,
4351 * since user defined interactions might purposely
4352 * not be zero at the cut-off.
4354 if (ir_vdw_is_zero_at_cutoff(ir) &&
4355 rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw)
4357 sprintf(warn_buf, "The sum of the two largest charge group "
4358 "radii (%f) is larger than %s (%f) - rvdw (%f).\n"
4359 "With exact cut-offs, better performance can be "
4360 "obtained with cutoff-scheme = %s, because it "
4361 "does not use charge groups at all.",
4363 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4364 ir->rlistlong, ir->rvdw,
4365 ecutscheme_names[ecutsVERLET]);
4368 warning(wi, warn_buf);
4372 warning_note(wi, warn_buf);
4375 if (ir_coulomb_is_zero_at_cutoff(ir) &&
4376 rcoul1 + rcoul2 > ir->rlistlong - ir->rcoulomb)
4378 sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than %s (%f) - rcoulomb (%f).\n"
4379 "With exact cut-offs, better performance can be obtained with cutoff-scheme = %s, because it does not use charge groups at all.",
4381 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4382 ir->rlistlong, ir->rcoulomb,
4383 ecutscheme_names[ecutsVERLET]);
4386 warning(wi, warn_buf);
4390 warning_note(wi, warn_buf);