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46 #include "gromacs/math/units.h"
50 #include "gromacs/utility/cstringutil.h"
57 #include "gromacs/math/vec.h"
58 #include "gromacs/pbcutil/pbc.h"
59 #include "mtop_util.h"
60 #include "chargegroup.h"
62 #include "calc_verletbuf.h"
64 #include "gromacs/topology/symtab.h"
65 #include "gromacs/utility/fatalerror.h"
66 #include "gromacs/utility/smalloc.h"
71 /* Resource parameters
72 * Do not change any of these until you read the instruction
73 * in readinp.h. Some cpp's do not take spaces after the backslash
74 * (like the c-shell), which will give you a very weird compiler
78 typedef struct t_inputrec_strings
80 char tcgrps[STRLEN], tau_t[STRLEN], ref_t[STRLEN],
81 acc[STRLEN], accgrps[STRLEN], freeze[STRLEN], frdim[STRLEN],
82 energy[STRLEN], user1[STRLEN], user2[STRLEN], vcm[STRLEN], x_compressed_groups[STRLEN],
83 couple_moltype[STRLEN], orirefitgrp[STRLEN], egptable[STRLEN], egpexcl[STRLEN],
84 wall_atomtype[STRLEN], wall_density[STRLEN], deform[STRLEN], QMMM[STRLEN],
86 char fep_lambda[efptNR][STRLEN];
87 char lambda_weights[STRLEN];
90 char anneal[STRLEN], anneal_npoints[STRLEN],
91 anneal_time[STRLEN], anneal_temp[STRLEN];
92 char QMmethod[STRLEN], QMbasis[STRLEN], QMcharge[STRLEN], QMmult[STRLEN],
93 bSH[STRLEN], CASorbitals[STRLEN], CASelectrons[STRLEN], SAon[STRLEN],
94 SAoff[STRLEN], SAsteps[STRLEN], bTS[STRLEN], bOPT[STRLEN];
95 char efield_x[STRLEN], efield_xt[STRLEN], efield_y[STRLEN],
96 efield_yt[STRLEN], efield_z[STRLEN], efield_zt[STRLEN];
98 } gmx_inputrec_strings;
100 static gmx_inputrec_strings *is = NULL;
102 void init_inputrec_strings()
106 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.");
111 void done_inputrec_strings()
117 static char swapgrp[STRLEN], splitgrp0[STRLEN], splitgrp1[STRLEN], solgrp[STRLEN];
120 egrptpALL, /* All particles have to be a member of a group. */
121 egrptpALL_GENREST, /* A rest group with name is generated for particles *
122 * that are not part of any group. */
123 egrptpPART, /* As egrptpALL_GENREST, but no name is generated *
124 * for the rest group. */
125 egrptpONE /* Merge all selected groups into one group, *
126 * make a rest group for the remaining particles. */
129 static const char *constraints[eshNR+1] = {
130 "none", "h-bonds", "all-bonds", "h-angles", "all-angles", NULL
133 static const char *couple_lam[ecouplamNR+1] = {
134 "vdw-q", "vdw", "q", "none", NULL
137 void init_ir(t_inputrec *ir, t_gromppopts *opts)
139 snew(opts->include, STRLEN);
140 snew(opts->define, STRLEN);
141 snew(ir->fepvals, 1);
142 snew(ir->expandedvals, 1);
143 snew(ir->simtempvals, 1);
146 static void GetSimTemps(int ntemps, t_simtemp *simtemp, double *temperature_lambdas)
151 for (i = 0; i < ntemps; i++)
153 /* simple linear scaling -- allows more control */
154 if (simtemp->eSimTempScale == esimtempLINEAR)
156 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*temperature_lambdas[i];
158 else if (simtemp->eSimTempScale == esimtempGEOMETRIC) /* should give roughly equal acceptance for constant heat capacity . . . */
160 simtemp->temperatures[i] = simtemp->simtemp_low * pow(simtemp->simtemp_high/simtemp->simtemp_low, (1.0*i)/(ntemps-1));
162 else if (simtemp->eSimTempScale == esimtempEXPONENTIAL)
164 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*((exp(temperature_lambdas[i])-1)/(exp(1.0)-1));
169 sprintf(errorstr, "eSimTempScale=%d not defined", simtemp->eSimTempScale);
170 gmx_fatal(FARGS, errorstr);
177 static void _low_check(gmx_bool b, char *s, warninp_t wi)
181 warning_error(wi, s);
185 static void check_nst(const char *desc_nst, int nst,
186 const char *desc_p, int *p,
191 if (*p > 0 && *p % nst != 0)
193 /* Round up to the next multiple of nst */
194 *p = ((*p)/nst + 1)*nst;
195 sprintf(buf, "%s should be a multiple of %s, changing %s to %d\n",
196 desc_p, desc_nst, desc_p, *p);
201 static gmx_bool ir_NVE(const t_inputrec *ir)
203 return ((ir->eI == eiMD || EI_VV(ir->eI)) && ir->etc == etcNO);
206 static int lcd(int n1, int n2)
211 for (i = 2; (i <= n1 && i <= n2); i++)
213 if (n1 % i == 0 && n2 % i == 0)
222 static void process_interaction_modifier(const t_inputrec *ir, int *eintmod)
224 if (*eintmod == eintmodPOTSHIFT_VERLET)
226 if (ir->cutoff_scheme == ecutsVERLET)
228 *eintmod = eintmodPOTSHIFT;
232 *eintmod = eintmodNONE;
237 void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
239 /* Check internal consistency */
241 /* Strange macro: first one fills the err_buf, and then one can check
242 * the condition, which will print the message and increase the error
245 #define CHECK(b) _low_check(b, err_buf, wi)
246 char err_buf[256], warn_buf[STRLEN];
252 t_lambda *fep = ir->fepvals;
253 t_expanded *expand = ir->expandedvals;
255 set_warning_line(wi, mdparin, -1);
257 /* BASIC CUT-OFF STUFF */
258 if (ir->rcoulomb < 0)
260 warning_error(wi, "rcoulomb should be >= 0");
264 warning_error(wi, "rvdw should be >= 0");
267 !(ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0))
269 warning_error(wi, "rlist should be >= 0");
272 process_interaction_modifier(ir, &ir->coulomb_modifier);
273 process_interaction_modifier(ir, &ir->vdw_modifier);
275 if (ir->cutoff_scheme == ecutsGROUP)
278 "The group cutoff scheme is deprecated in Gromacs 5.0 and will be removed in a future "
279 "release when all interaction forms are supported for the verlet scheme. The verlet "
280 "scheme already scales better, and it is compatible with GPUs and other accelerators.");
282 /* BASIC CUT-OFF STUFF */
283 if (ir->rlist == 0 ||
284 !((ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > ir->rlist) ||
285 (ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > ir->rlist)))
287 /* No switched potential and/or no twin-range:
288 * we can set the long-range cut-off to the maximum of the other cut-offs.
290 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
292 else if (ir->rlistlong < 0)
294 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
295 sprintf(warn_buf, "rlistlong was not set, setting it to %g (no buffer)",
297 warning(wi, warn_buf);
299 if (ir->rlistlong == 0 && ir->ePBC != epbcNONE)
301 warning_error(wi, "Can not have an infinite cut-off with PBC");
303 if (ir->rlistlong > 0 && (ir->rlist == 0 || ir->rlistlong < ir->rlist))
305 warning_error(wi, "rlistlong can not be shorter than rlist");
307 if (IR_TWINRANGE(*ir) && ir->nstlist <= 0)
309 warning_error(wi, "Can not have nstlist<=0 with twin-range interactions");
313 if (ir->rlistlong == ir->rlist)
317 else if (ir->rlistlong > ir->rlist && ir->nstcalclr == 0)
319 warning_error(wi, "With different cutoffs for electrostatics and VdW, nstcalclr must be -1 or a positive number");
322 if (ir->cutoff_scheme == ecutsVERLET)
326 /* Normal Verlet type neighbor-list, currently only limited feature support */
327 if (inputrec2nboundeddim(ir) < 3)
329 warning_error(wi, "With Verlet lists only full pbc or pbc=xy with walls is supported");
331 if (ir->rcoulomb != ir->rvdw)
333 warning_error(wi, "With Verlet lists rcoulomb!=rvdw is not supported");
335 if (ir->vdwtype == evdwSHIFT || ir->vdwtype == evdwSWITCH)
337 if (ir->vdw_modifier == eintmodNONE ||
338 ir->vdw_modifier == eintmodPOTSHIFT)
340 ir->vdw_modifier = (ir->vdwtype == evdwSHIFT ? eintmodFORCESWITCH : eintmodPOTSWITCH);
342 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]);
343 warning_note(wi, warn_buf);
345 ir->vdwtype = evdwCUT;
349 sprintf(warn_buf, "Unsupported combination of vdwtype=%s and vdw_modifier=%s", evdw_names[ir->vdwtype], eintmod_names[ir->vdw_modifier]);
350 warning_error(wi, warn_buf);
354 if (!(ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME))
356 warning_error(wi, "With Verlet lists only cut-off and PME LJ interactions are supported");
358 if (!(ir->coulombtype == eelCUT ||
359 (EEL_RF(ir->coulombtype) && ir->coulombtype != eelRF_NEC) ||
360 EEL_PME(ir->coulombtype) || ir->coulombtype == eelEWALD))
362 warning_error(wi, "With Verlet lists only cut-off, reaction-field, PME and Ewald electrostatics are supported");
364 if (!(ir->coulomb_modifier == eintmodNONE ||
365 ir->coulomb_modifier == eintmodPOTSHIFT))
367 sprintf(warn_buf, "coulomb_modifier=%s is not supported with the Verlet cut-off scheme", eintmod_names[ir->coulomb_modifier]);
368 warning_error(wi, warn_buf);
371 if (ir->nstlist <= 0)
373 warning_error(wi, "With Verlet lists nstlist should be larger than 0");
376 if (ir->nstlist < 10)
378 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.");
381 rc_max = max(ir->rvdw, ir->rcoulomb);
383 if (ir->verletbuf_tol <= 0)
385 if (ir->verletbuf_tol == 0)
387 warning_error(wi, "Can not have Verlet buffer tolerance of exactly 0");
390 if (ir->rlist < rc_max)
392 warning_error(wi, "With verlet lists rlist can not be smaller than rvdw or rcoulomb");
395 if (ir->rlist == rc_max && ir->nstlist > 1)
397 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.");
402 if (ir->rlist > rc_max)
404 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.");
407 if (ir->nstlist == 1)
409 /* No buffer required */
414 if (EI_DYNAMICS(ir->eI))
416 if (inputrec2nboundeddim(ir) < 3)
418 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.");
420 /* Set rlist temporarily so we can continue processing */
425 /* Set the buffer to 5% of the cut-off */
426 ir->rlist = (1.0 + verlet_buffer_ratio_nodynamics)*rc_max;
431 /* No twin-range calculations with Verlet lists */
432 ir->rlistlong = ir->rlist;
435 if (ir->nstcalclr == -1)
437 /* if rlist=rlistlong, this will later be changed to nstcalclr=0 */
438 ir->nstcalclr = ir->nstlist;
440 else if (ir->nstcalclr > 0)
442 if (ir->nstlist > 0 && (ir->nstlist % ir->nstcalclr != 0))
444 warning_error(wi, "nstlist must be evenly divisible by nstcalclr. Use nstcalclr = -1 to automatically follow nstlist");
447 else if (ir->nstcalclr < -1)
449 warning_error(wi, "nstcalclr must be a positive number (divisor of nstcalclr), or -1 to follow nstlist.");
452 if (EEL_PME(ir->coulombtype) && ir->rcoulomb > ir->rvdw && ir->nstcalclr > 1)
454 warning_error(wi, "When used with PME, the long-range component of twin-range interactions must be updated every step (nstcalclr)");
457 /* GENERAL INTEGRATOR STUFF */
458 if (!(ir->eI == eiMD || EI_VV(ir->eI)))
462 if (ir->eI == eiVVAK)
464 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]);
465 warning_note(wi, warn_buf);
467 if (!EI_DYNAMICS(ir->eI))
471 if (EI_DYNAMICS(ir->eI))
473 if (ir->nstcalcenergy < 0)
475 ir->nstcalcenergy = ir_optimal_nstcalcenergy(ir);
476 if (ir->nstenergy != 0 && ir->nstenergy < ir->nstcalcenergy)
478 /* nstcalcenergy larger than nstener does not make sense.
479 * We ideally want nstcalcenergy=nstener.
483 ir->nstcalcenergy = lcd(ir->nstenergy, ir->nstlist);
487 ir->nstcalcenergy = ir->nstenergy;
491 else if ( (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy) ||
492 (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
493 (ir->nstcalcenergy > ir->fepvals->nstdhdl) ) )
496 const char *nsten = "nstenergy";
497 const char *nstdh = "nstdhdl";
498 const char *min_name = nsten;
499 int min_nst = ir->nstenergy;
501 /* find the smallest of ( nstenergy, nstdhdl ) */
502 if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
503 (ir->nstenergy == 0 || ir->fepvals->nstdhdl < ir->nstenergy))
505 min_nst = ir->fepvals->nstdhdl;
508 /* If the user sets nstenergy small, we should respect that */
510 "Setting nstcalcenergy (%d) equal to %s (%d)",
511 ir->nstcalcenergy, min_name, min_nst);
512 warning_note(wi, warn_buf);
513 ir->nstcalcenergy = min_nst;
516 if (ir->epc != epcNO)
518 if (ir->nstpcouple < 0)
520 ir->nstpcouple = ir_optimal_nstpcouple(ir);
523 if (IR_TWINRANGE(*ir))
525 check_nst("nstlist", ir->nstlist,
526 "nstcalcenergy", &ir->nstcalcenergy, wi);
527 if (ir->epc != epcNO)
529 check_nst("nstlist", ir->nstlist,
530 "nstpcouple", &ir->nstpcouple, wi);
534 if (ir->nstcalcenergy > 0)
536 if (ir->efep != efepNO)
538 /* nstdhdl should be a multiple of nstcalcenergy */
539 check_nst("nstcalcenergy", ir->nstcalcenergy,
540 "nstdhdl", &ir->fepvals->nstdhdl, wi);
541 /* nstexpanded should be a multiple of nstcalcenergy */
542 check_nst("nstcalcenergy", ir->nstcalcenergy,
543 "nstexpanded", &ir->expandedvals->nstexpanded, wi);
545 /* for storing exact averages nstenergy should be
546 * a multiple of nstcalcenergy
548 check_nst("nstcalcenergy", ir->nstcalcenergy,
549 "nstenergy", &ir->nstenergy, wi);
554 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
555 ir->bContinuation && ir->ld_seed != -1)
557 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)");
563 sprintf(err_buf, "TPI only works with pbc = %s", epbc_names[epbcXYZ]);
564 CHECK(ir->ePBC != epbcXYZ);
565 sprintf(err_buf, "TPI only works with ns = %s", ens_names[ensGRID]);
566 CHECK(ir->ns_type != ensGRID);
567 sprintf(err_buf, "with TPI nstlist should be larger than zero");
568 CHECK(ir->nstlist <= 0);
569 sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
570 CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
574 if ( (opts->nshake > 0) && (opts->bMorse) )
577 "Using morse bond-potentials while constraining bonds is useless");
578 warning(wi, warn_buf);
581 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
582 ir->bContinuation && ir->ld_seed != -1)
584 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)");
586 /* verify simulated tempering options */
590 gmx_bool bAllTempZero = TRUE;
591 for (i = 0; i < fep->n_lambda; i++)
593 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]);
594 CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
595 if (fep->all_lambda[efptTEMPERATURE][i] > 0)
597 bAllTempZero = FALSE;
600 sprintf(err_buf, "if simulated tempering is on, temperature-lambdas may not be all zero");
601 CHECK(bAllTempZero == TRUE);
603 sprintf(err_buf, "Simulated tempering is currently only compatible with md-vv");
604 CHECK(ir->eI != eiVV);
606 /* check compatability of the temperature coupling with simulated tempering */
608 if (ir->etc == etcNOSEHOOVER)
610 sprintf(warn_buf, "Nose-Hoover based temperature control such as [%s] my not be entirelyconsistent with simulated tempering", etcoupl_names[ir->etc]);
611 warning_note(wi, warn_buf);
614 /* check that the temperatures make sense */
616 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);
617 CHECK(ir->simtempvals->simtemp_high <= ir->simtempvals->simtemp_low);
619 sprintf(err_buf, "Higher simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_high);
620 CHECK(ir->simtempvals->simtemp_high <= 0);
622 sprintf(err_buf, "Lower simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_low);
623 CHECK(ir->simtempvals->simtemp_low <= 0);
626 /* verify free energy options */
628 if (ir->efep != efepNO)
631 sprintf(err_buf, "The soft-core power is %d and can only be 1 or 2",
633 CHECK(fep->sc_alpha != 0 && fep->sc_power != 1 && fep->sc_power != 2);
635 sprintf(err_buf, "The soft-core sc-r-power is %d and can only be 6 or 48",
636 (int)fep->sc_r_power);
637 CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0 && fep->sc_r_power != 48.0);
639 sprintf(err_buf, "Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero", fep->delta_lambda);
640 CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
642 sprintf(err_buf, "Can't use postive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
643 CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
645 sprintf(err_buf, "Can only use expanded ensemble with md-vv for now; should be supported for other integrators in 5.0");
646 CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
648 sprintf(err_buf, "Free-energy not implemented for Ewald");
649 CHECK(ir->coulombtype == eelEWALD);
651 /* check validty of lambda inputs */
652 if (fep->n_lambda == 0)
654 /* Clear output in case of no states:*/
655 sprintf(err_buf, "init-lambda-state set to %d: no lambda states are defined.", fep->init_fep_state);
656 CHECK((fep->init_fep_state >= 0) && (fep->n_lambda == 0));
660 sprintf(err_buf, "initial thermodynamic state %d does not exist, only goes to %d", fep->init_fep_state, fep->n_lambda-1);
661 CHECK((fep->init_fep_state >= fep->n_lambda));
664 sprintf(err_buf, "Lambda state must be set, either with init-lambda-state or with init-lambda");
665 CHECK((fep->init_fep_state < 0) && (fep->init_lambda < 0));
667 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",
668 fep->init_lambda, fep->init_fep_state);
669 CHECK((fep->init_fep_state >= 0) && (fep->init_lambda >= 0));
673 if ((fep->init_lambda >= 0) && (fep->delta_lambda == 0))
677 for (i = 0; i < efptNR; i++)
679 if (fep->separate_dvdl[i])
684 if (n_lambda_terms > 1)
686 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.");
687 warning(wi, warn_buf);
690 if (n_lambda_terms < 2 && fep->n_lambda > 0)
693 "init-lambda is deprecated for setting lambda state (except for slow growth). Use init-lambda-state instead.");
697 for (j = 0; j < efptNR; j++)
699 for (i = 0; i < fep->n_lambda; i++)
701 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]);
702 CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
706 if ((fep->sc_alpha > 0) && (!fep->bScCoul))
708 for (i = 0; i < fep->n_lambda; i++)
710 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],
711 fep->all_lambda[efptCOUL][i]);
712 CHECK((fep->sc_alpha > 0) &&
713 (((fep->all_lambda[efptCOUL][i] > 0.0) &&
714 (fep->all_lambda[efptCOUL][i] < 1.0)) &&
715 ((fep->all_lambda[efptVDW][i] > 0.0) &&
716 (fep->all_lambda[efptVDW][i] < 1.0))));
720 if ((fep->bScCoul) && (EEL_PME(ir->coulombtype)))
722 real sigma, lambda, r_sc;
725 /* Maximum estimate for A and B charges equal with lambda power 1 */
727 r_sc = pow(lambda*fep->sc_alpha*pow(sigma/ir->rcoulomb, fep->sc_r_power) + 1.0, 1.0/fep->sc_r_power);
728 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.",
730 sigma, lambda, r_sc - 1.0, ir->ewald_rtol);
731 warning_note(wi, warn_buf);
734 /* Free Energy Checks -- In an ideal world, slow growth and FEP would
735 be treated differently, but that's the next step */
737 for (i = 0; i < efptNR; i++)
739 for (j = 0; j < fep->n_lambda; j++)
741 sprintf(err_buf, "%s[%d] must be between 0 and 1", efpt_names[i], j);
742 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
747 if ((ir->bSimTemp) || (ir->efep == efepEXPANDED))
750 expand = ir->expandedvals;
752 /* checking equilibration of weights inputs for validity */
754 sprintf(err_buf, "weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal to %s",
755 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
756 CHECK((expand->equil_n_at_lam > 0) && (expand->elmceq != elmceqNUMATLAM));
758 sprintf(err_buf, "weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to %s",
759 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
760 CHECK((expand->equil_samples > 0) && (expand->elmceq != elmceqSAMPLES));
762 sprintf(err_buf, "weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
763 expand->equil_steps, elmceq_names[elmceqSTEPS]);
764 CHECK((expand->equil_steps > 0) && (expand->elmceq != elmceqSTEPS));
766 sprintf(err_buf, "weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
767 expand->equil_samples, elmceq_names[elmceqWLDELTA]);
768 CHECK((expand->equil_wl_delta > 0) && (expand->elmceq != elmceqWLDELTA));
770 sprintf(err_buf, "weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
771 expand->equil_ratio, elmceq_names[elmceqRATIO]);
772 CHECK((expand->equil_ratio > 0) && (expand->elmceq != elmceqRATIO));
774 sprintf(err_buf, "weight-equil-number-all-lambda (%d) must be a positive integer if lmc-weights-equil=%s",
775 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
776 CHECK((expand->equil_n_at_lam <= 0) && (expand->elmceq == elmceqNUMATLAM));
778 sprintf(err_buf, "weight-equil-number-samples (%d) must be a positive integer if lmc-weights-equil=%s",
779 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
780 CHECK((expand->equil_samples <= 0) && (expand->elmceq == elmceqSAMPLES));
782 sprintf(err_buf, "weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
783 expand->equil_steps, elmceq_names[elmceqSTEPS]);
784 CHECK((expand->equil_steps <= 0) && (expand->elmceq == elmceqSTEPS));
786 sprintf(err_buf, "weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
787 expand->equil_wl_delta, elmceq_names[elmceqWLDELTA]);
788 CHECK((expand->equil_wl_delta <= 0) && (expand->elmceq == elmceqWLDELTA));
790 sprintf(err_buf, "weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
791 expand->equil_ratio, elmceq_names[elmceqRATIO]);
792 CHECK((expand->equil_ratio <= 0) && (expand->elmceq == elmceqRATIO));
794 sprintf(err_buf, "lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
795 elmceq_names[elmceqWLDELTA], elamstats_names[elamstatsWL], elamstats_names[elamstatsWWL]);
796 CHECK((expand->elmceq == elmceqWLDELTA) && (!EWL(expand->elamstats)));
798 sprintf(err_buf, "lmc-repeats (%d) must be greater than 0", expand->lmc_repeats);
799 CHECK((expand->lmc_repeats <= 0));
800 sprintf(err_buf, "minimum-var-min (%d) must be greater than 0", expand->minvarmin);
801 CHECK((expand->minvarmin <= 0));
802 sprintf(err_buf, "weight-c-range (%d) must be greater or equal to 0", expand->c_range);
803 CHECK((expand->c_range < 0));
804 sprintf(err_buf, "init-lambda-state (%d) must be zero if lmc-forced-nstart (%d)> 0 and lmc-move != 'no'",
805 fep->init_fep_state, expand->lmc_forced_nstart);
806 CHECK((fep->init_fep_state != 0) && (expand->lmc_forced_nstart > 0) && (expand->elmcmove != elmcmoveNO));
807 sprintf(err_buf, "lmc-forced-nstart (%d) must not be negative", expand->lmc_forced_nstart);
808 CHECK((expand->lmc_forced_nstart < 0));
809 sprintf(err_buf, "init-lambda-state (%d) must be in the interval [0,number of lambdas)", fep->init_fep_state);
810 CHECK((fep->init_fep_state < 0) || (fep->init_fep_state >= fep->n_lambda));
812 sprintf(err_buf, "init-wl-delta (%f) must be greater than or equal to 0", expand->init_wl_delta);
813 CHECK((expand->init_wl_delta < 0));
814 sprintf(err_buf, "wl-ratio (%f) must be between 0 and 1", expand->wl_ratio);
815 CHECK((expand->wl_ratio <= 0) || (expand->wl_ratio >= 1));
816 sprintf(err_buf, "wl-scale (%f) must be between 0 and 1", expand->wl_scale);
817 CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
819 /* if there is no temperature control, we need to specify an MC temperature */
820 sprintf(err_buf, "If there is no temperature control, and lmc-mcmove!= 'no',mc_temperature must be set to a positive number");
821 if (expand->nstTij > 0)
823 sprintf(err_buf, "nst-transition-matrix (%d) must be an integer multiple of nstlog (%d)",
824 expand->nstTij, ir->nstlog);
825 CHECK((mod(expand->nstTij, ir->nstlog) != 0));
830 sprintf(err_buf, "walls only work with pbc=%s", epbc_names[epbcXY]);
831 CHECK(ir->nwall && ir->ePBC != epbcXY);
834 if (ir->ePBC != epbcXYZ && ir->nwall != 2)
836 if (ir->ePBC == epbcNONE)
838 if (ir->epc != epcNO)
840 warning(wi, "Turning off pressure coupling for vacuum system");
846 sprintf(err_buf, "Can not have pressure coupling with pbc=%s",
847 epbc_names[ir->ePBC]);
848 CHECK(ir->epc != epcNO);
850 sprintf(err_buf, "Can not have Ewald with pbc=%s", epbc_names[ir->ePBC]);
851 CHECK(EEL_FULL(ir->coulombtype));
853 sprintf(err_buf, "Can not have dispersion correction with pbc=%s",
854 epbc_names[ir->ePBC]);
855 CHECK(ir->eDispCorr != edispcNO);
858 if (ir->rlist == 0.0)
860 sprintf(err_buf, "can only have neighborlist cut-off zero (=infinite)\n"
861 "with coulombtype = %s or coulombtype = %s\n"
862 "without periodic boundary conditions (pbc = %s) and\n"
863 "rcoulomb and rvdw set to zero",
864 eel_names[eelCUT], eel_names[eelUSER], epbc_names[epbcNONE]);
865 CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER)) ||
866 (ir->ePBC != epbcNONE) ||
867 (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
871 warning_error(wi, "Can not have heuristic neighborlist updates without cut-off");
875 warning_note(wi, "Simulating without cut-offs can be (slightly) faster with nstlist=0, nstype=simple and only one MPI rank");
880 if (ir->nstcomm == 0)
882 ir->comm_mode = ecmNO;
884 if (ir->comm_mode != ecmNO)
888 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");
889 ir->nstcomm = abs(ir->nstcomm);
892 if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy)
894 warning_note(wi, "nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy");
895 ir->nstcomm = ir->nstcalcenergy;
898 if (ir->comm_mode == ecmANGULAR)
900 sprintf(err_buf, "Can not remove the rotation around the center of mass with periodic molecules");
901 CHECK(ir->bPeriodicMols);
902 if (ir->ePBC != epbcNONE)
904 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).");
909 if (EI_STATE_VELOCITY(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR)
911 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.");
914 sprintf(err_buf, "Twin-range neighbour searching (NS) with simple NS"
915 " algorithm not implemented");
916 CHECK(((ir->rcoulomb > ir->rlist) || (ir->rvdw > ir->rlist))
917 && (ir->ns_type == ensSIMPLE));
919 /* TEMPERATURE COUPLING */
920 if (ir->etc == etcYES)
922 ir->etc = etcBERENDSEN;
923 warning_note(wi, "Old option for temperature coupling given: "
924 "changing \"yes\" to \"Berendsen\"\n");
927 if ((ir->etc == etcNOSEHOOVER) || (ir->epc == epcMTTK))
929 if (ir->opts.nhchainlength < 1)
931 sprintf(warn_buf, "number of Nose-Hoover chains (currently %d) cannot be less than 1,reset to 1\n", ir->opts.nhchainlength);
932 ir->opts.nhchainlength = 1;
933 warning(wi, warn_buf);
936 if (ir->etc == etcNOSEHOOVER && !EI_VV(ir->eI) && ir->opts.nhchainlength > 1)
938 warning_note(wi, "leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1");
939 ir->opts.nhchainlength = 1;
944 ir->opts.nhchainlength = 0;
947 if (ir->eI == eiVVAK)
949 sprintf(err_buf, "%s implemented primarily for validation, and requires nsttcouple = 1 and nstpcouple = 1.",
951 CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
954 if (ETC_ANDERSEN(ir->etc))
956 sprintf(err_buf, "%s temperature control not supported for integrator %s.", etcoupl_names[ir->etc], ei_names[ir->eI]);
957 CHECK(!(EI_VV(ir->eI)));
959 for (i = 0; i < ir->opts.ngtc; i++)
961 sprintf(err_buf, "all tau_t must currently be equal using Andersen temperature control, violated for group %d", i);
962 CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
963 sprintf(err_buf, "all tau_t must be postive using Andersen temperature control, tau_t[%d]=%10.6f",
964 i, ir->opts.tau_t[i]);
965 CHECK(ir->opts.tau_t[i] < 0);
967 if (ir->nstcomm > 0 && (ir->etc == etcANDERSEN))
969 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]);
970 warning_note(wi, warn_buf);
973 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]);
974 CHECK(ir->nstcomm > 1 && (ir->etc == etcANDERSEN));
976 for (i = 0; i < ir->opts.ngtc; i++)
978 int nsteps = (int)(ir->opts.tau_t[i]/ir->delta_t);
979 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);
980 CHECK((nsteps % ir->nstcomm) && (ir->etc == etcANDERSENMASSIVE));
983 if (ir->etc == etcBERENDSEN)
985 sprintf(warn_buf, "The %s thermostat does not generate the correct kinetic energy distribution. You might want to consider using the %s thermostat.",
986 ETCOUPLTYPE(ir->etc), ETCOUPLTYPE(etcVRESCALE));
987 warning_note(wi, warn_buf);
990 if ((ir->etc == etcNOSEHOOVER || ETC_ANDERSEN(ir->etc))
991 && ir->epc == epcBERENDSEN)
993 sprintf(warn_buf, "Using Berendsen pressure coupling invalidates the "
994 "true ensemble for the thermostat");
995 warning(wi, warn_buf);
998 /* PRESSURE COUPLING */
999 if (ir->epc == epcISOTROPIC)
1001 ir->epc = epcBERENDSEN;
1002 warning_note(wi, "Old option for pressure coupling given: "
1003 "changing \"Isotropic\" to \"Berendsen\"\n");
1006 if (ir->epc != epcNO)
1008 dt_pcoupl = ir->nstpcouple*ir->delta_t;
1010 sprintf(err_buf, "tau-p must be > 0 instead of %g\n", ir->tau_p);
1011 CHECK(ir->tau_p <= 0);
1013 if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc))
1015 sprintf(warn_buf, "For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
1016 EPCOUPLTYPE(ir->epc), ir->tau_p, pcouple_min_integration_steps(ir->epc), dt_pcoupl);
1017 warning(wi, warn_buf);
1020 sprintf(err_buf, "compressibility must be > 0 when using pressure"
1021 " coupling %s\n", EPCOUPLTYPE(ir->epc));
1022 CHECK(ir->compress[XX][XX] < 0 || ir->compress[YY][YY] < 0 ||
1023 ir->compress[ZZ][ZZ] < 0 ||
1024 (trace(ir->compress) == 0 && ir->compress[YY][XX] <= 0 &&
1025 ir->compress[ZZ][XX] <= 0 && ir->compress[ZZ][YY] <= 0));
1027 if (epcPARRINELLORAHMAN == ir->epc && opts->bGenVel)
1030 "You are generating velocities so I am assuming you "
1031 "are equilibrating a system. You are using "
1032 "%s pressure coupling, but this can be "
1033 "unstable for equilibration. If your system crashes, try "
1034 "equilibrating first with Berendsen pressure coupling. If "
1035 "you are not equilibrating the system, you can probably "
1036 "ignore this warning.",
1037 epcoupl_names[ir->epc]);
1038 warning(wi, warn_buf);
1044 if (ir->epc > epcNO)
1046 if ((ir->epc != epcBERENDSEN) && (ir->epc != epcMTTK))
1048 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.");
1054 if (ir->epc == epcMTTK)
1056 warning_error(wi, "MTTK pressure coupling requires a Velocity-verlet integrator");
1060 /* ELECTROSTATICS */
1061 /* More checks are in triple check (grompp.c) */
1063 if (ir->coulombtype == eelSWITCH)
1065 sprintf(warn_buf, "coulombtype = %s is only for testing purposes and can lead to serious "
1066 "artifacts, advice: use coulombtype = %s",
1067 eel_names[ir->coulombtype],
1068 eel_names[eelRF_ZERO]);
1069 warning(wi, warn_buf);
1072 if (ir->epsilon_r != 1 && ir->implicit_solvent == eisGBSA)
1074 sprintf(warn_buf, "epsilon-r = %g with GB implicit solvent, will use this value for inner dielectric", ir->epsilon_r);
1075 warning_note(wi, warn_buf);
1078 if (EEL_RF(ir->coulombtype) && ir->epsilon_rf == 1 && ir->epsilon_r != 1)
1080 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);
1081 warning(wi, warn_buf);
1082 ir->epsilon_rf = ir->epsilon_r;
1083 ir->epsilon_r = 1.0;
1086 if (getenv("GALACTIC_DYNAMICS") == NULL)
1088 sprintf(err_buf, "epsilon-r must be >= 0 instead of %g\n", ir->epsilon_r);
1089 CHECK(ir->epsilon_r < 0);
1092 if (EEL_RF(ir->coulombtype))
1094 /* reaction field (at the cut-off) */
1096 if (ir->coulombtype == eelRF_ZERO)
1098 sprintf(warn_buf, "With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
1099 eel_names[ir->coulombtype]);
1100 CHECK(ir->epsilon_rf != 0);
1101 ir->epsilon_rf = 0.0;
1104 sprintf(err_buf, "epsilon-rf must be >= epsilon-r");
1105 CHECK((ir->epsilon_rf < ir->epsilon_r && ir->epsilon_rf != 0) ||
1106 (ir->epsilon_r == 0));
1107 if (ir->epsilon_rf == ir->epsilon_r)
1109 sprintf(warn_buf, "Using epsilon-rf = epsilon-r with %s does not make sense",
1110 eel_names[ir->coulombtype]);
1111 warning(wi, warn_buf);
1114 /* Allow rlist>rcoulomb for tabulated long range stuff. This just
1115 * means the interaction is zero outside rcoulomb, but it helps to
1116 * provide accurate energy conservation.
1118 if (ir_coulomb_might_be_zero_at_cutoff(ir))
1120 if (ir_coulomb_switched(ir))
1123 "With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the potential modifier options!",
1124 eel_names[ir->coulombtype]);
1125 CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
1128 else if (ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype))
1130 if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1132 sprintf(err_buf, "With coulombtype = %s, rcoulomb should be >= rlist unless you use a potential modifier",
1133 eel_names[ir->coulombtype]);
1134 CHECK(ir->rlist > ir->rcoulomb);
1138 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT ||
1139 ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1142 "The switch/shift interaction settings are just for compatibility; you will get better "
1143 "performance from applying potential modifiers to your interactions!\n");
1144 warning_note(wi, warn_buf);
1147 if (ir->coulombtype == eelPMESWITCH || ir->coulomb_modifier == eintmodPOTSWITCH)
1149 if (ir->rcoulomb_switch/ir->rcoulomb < 0.9499)
1151 real percentage = 100*(ir->rcoulomb-ir->rcoulomb_switch)/ir->rcoulomb;
1152 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.",
1153 percentage, ir->rcoulomb_switch, ir->rcoulomb, ir->ewald_rtol);
1154 warning(wi, warn_buf);
1158 if (ir->vdwtype == evdwSWITCH || ir->vdw_modifier == eintmodPOTSWITCH)
1160 if (ir->rvdw_switch == 0)
1162 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.");
1163 warning(wi, warn_buf);
1167 if (EEL_FULL(ir->coulombtype))
1169 if (ir->coulombtype == eelPMESWITCH || ir->coulombtype == eelPMEUSER ||
1170 ir->coulombtype == eelPMEUSERSWITCH)
1172 sprintf(err_buf, "With coulombtype = %s, rcoulomb must be <= rlist",
1173 eel_names[ir->coulombtype]);
1174 CHECK(ir->rcoulomb > ir->rlist);
1176 else if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1178 if (ir->coulombtype == eelPME || ir->coulombtype == eelP3M_AD)
1181 "With coulombtype = %s (without modifier), rcoulomb must be equal to rlist,\n"
1182 "or rlistlong if nstcalclr=1. For optimal energy conservation,consider using\n"
1183 "a potential modifier.", eel_names[ir->coulombtype]);
1184 if (ir->nstcalclr == 1)
1186 CHECK(ir->rcoulomb != ir->rlist && ir->rcoulomb != ir->rlistlong);
1190 CHECK(ir->rcoulomb != ir->rlist);
1196 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1198 if (ir->pme_order < 3)
1200 warning_error(wi, "pme-order can not be smaller than 3");
1204 if (ir->nwall == 2 && EEL_FULL(ir->coulombtype))
1206 if (ir->ewald_geometry == eewg3D)
1208 sprintf(warn_buf, "With pbc=%s you should use ewald-geometry=%s",
1209 epbc_names[ir->ePBC], eewg_names[eewg3DC]);
1210 warning(wi, warn_buf);
1212 /* This check avoids extra pbc coding for exclusion corrections */
1213 sprintf(err_buf, "wall-ewald-zfac should be >= 2");
1214 CHECK(ir->wall_ewald_zfac < 2);
1217 if (ir_vdw_switched(ir))
1219 sprintf(err_buf, "With switched vdw forces or potentials, rvdw-switch must be < rvdw");
1220 CHECK(ir->rvdw_switch >= ir->rvdw);
1222 if (ir->rvdw_switch < 0.5*ir->rvdw)
1224 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.",
1225 ir->rvdw_switch, ir->rvdw);
1226 warning_note(wi, warn_buf);
1229 else if (ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME)
1231 if (ir->cutoff_scheme == ecutsGROUP && ir->vdw_modifier == eintmodNONE)
1233 sprintf(err_buf, "With vdwtype = %s, rvdw must be >= rlist unless you use a potential modifier", evdw_names[ir->vdwtype]);
1234 CHECK(ir->rlist > ir->rvdw);
1238 if (ir->vdwtype == evdwPME)
1240 if (!(ir->vdw_modifier == eintmodNONE || ir->vdw_modifier == eintmodPOTSHIFT))
1242 sprintf(err_buf, "With vdwtype = %s, the only supported modifiers are %s a\
1244 evdw_names[ir->vdwtype],
1245 eintmod_names[eintmodPOTSHIFT],
1246 eintmod_names[eintmodNONE]);
1250 if (ir->cutoff_scheme == ecutsGROUP)
1252 if (((ir->coulomb_modifier != eintmodNONE && ir->rcoulomb == ir->rlist) ||
1253 (ir->vdw_modifier != eintmodNONE && ir->rvdw == ir->rlist)) &&
1256 warning_note(wi, "With exact cut-offs, rlist should be "
1257 "larger than rcoulomb and rvdw, so that there "
1258 "is a buffer region for particle motion "
1259 "between neighborsearch steps");
1262 if (ir_coulomb_is_zero_at_cutoff(ir) && ir->rlistlong <= ir->rcoulomb)
1264 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rcoulomb.",
1265 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1266 warning_note(wi, warn_buf);
1268 if (ir_vdw_switched(ir) && (ir->rlistlong <= ir->rvdw))
1270 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rvdw.",
1271 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1272 warning_note(wi, warn_buf);
1276 if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO)
1278 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.");
1281 if (ir->nstlist == -1)
1283 sprintf(err_buf, "With nstlist=-1 rvdw and rcoulomb should be smaller than rlist to account for diffusion and possibly charge-group radii");
1284 CHECK(ir->rvdw >= ir->rlist || ir->rcoulomb >= ir->rlist);
1286 sprintf(err_buf, "nstlist can not be smaller than -1");
1287 CHECK(ir->nstlist < -1);
1289 if (ir->eI == eiLBFGS && (ir->coulombtype == eelCUT || ir->vdwtype == evdwCUT)
1292 warning(wi, "For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
1295 if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0)
1297 warning(wi, "Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
1300 /* ENERGY CONSERVATION */
1301 if (ir_NVE(ir) && ir->cutoff_scheme == ecutsGROUP)
1303 if (!ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > 0 && ir->vdw_modifier == eintmodNONE)
1305 sprintf(warn_buf, "You are using a cut-off for VdW interactions with NVE, for good energy conservation use vdwtype = %s (possibly with DispCorr)",
1306 evdw_names[evdwSHIFT]);
1307 warning_note(wi, warn_buf);
1309 if (!ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > 0)
1311 sprintf(warn_buf, "You are using a cut-off for electrostatics with NVE, for good energy conservation use coulombtype = %s or %s",
1312 eel_names[eelPMESWITCH], eel_names[eelRF_ZERO]);
1313 warning_note(wi, warn_buf);
1317 /* IMPLICIT SOLVENT */
1318 if (ir->coulombtype == eelGB_NOTUSED)
1320 ir->coulombtype = eelCUT;
1321 ir->implicit_solvent = eisGBSA;
1322 fprintf(stderr, "Note: Old option for generalized born electrostatics given:\n"
1323 "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n"
1324 "setting implicit-solvent value to \"GBSA\" in input section.\n");
1327 if (ir->sa_algorithm == esaSTILL)
1329 sprintf(err_buf, "Still SA algorithm not available yet, use %s or %s instead\n", esa_names[esaAPPROX], esa_names[esaNO]);
1330 CHECK(ir->sa_algorithm == esaSTILL);
1333 if (ir->implicit_solvent == eisGBSA)
1335 sprintf(err_buf, "With GBSA implicit solvent, rgbradii must be equal to rlist.");
1336 CHECK(ir->rgbradii != ir->rlist);
1338 if (ir->coulombtype != eelCUT)
1340 sprintf(err_buf, "With GBSA, coulombtype must be equal to %s\n", eel_names[eelCUT]);
1341 CHECK(ir->coulombtype != eelCUT);
1343 if (ir->vdwtype != evdwCUT)
1345 sprintf(err_buf, "With GBSA, vdw-type must be equal to %s\n", evdw_names[evdwCUT]);
1346 CHECK(ir->vdwtype != evdwCUT);
1348 if (ir->nstgbradii < 1)
1350 sprintf(warn_buf, "Using GBSA with nstgbradii<1, setting nstgbradii=1");
1351 warning_note(wi, warn_buf);
1354 if (ir->sa_algorithm == esaNO)
1356 sprintf(warn_buf, "No SA (non-polar) calculation requested together with GB. Are you sure this is what you want?\n");
1357 warning_note(wi, warn_buf);
1359 if (ir->sa_surface_tension < 0 && ir->sa_algorithm != esaNO)
1361 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");
1362 warning_note(wi, warn_buf);
1364 if (ir->gb_algorithm == egbSTILL)
1366 ir->sa_surface_tension = 0.0049 * CAL2JOULE * 100;
1370 ir->sa_surface_tension = 0.0054 * CAL2JOULE * 100;
1373 if (ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO)
1375 sprintf(err_buf, "Surface tension set to 0 while SA-calculation requested\n");
1376 CHECK(ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO);
1383 if (ir->cutoff_scheme != ecutsGROUP)
1385 warning_error(wi, "AdresS simulation supports only cutoff-scheme=group");
1389 warning_error(wi, "AdresS simulation supports only stochastic dynamics");
1391 if (ir->epc != epcNO)
1393 warning_error(wi, "AdresS simulation does not support pressure coupling");
1395 if (EEL_FULL(ir->coulombtype))
1397 warning_error(wi, "AdresS simulation does not support long-range electrostatics");
1402 /* count the number of text elemets separated by whitespace in a string.
1403 str = the input string
1404 maxptr = the maximum number of allowed elements
1405 ptr = the output array of pointers to the first character of each element
1406 returns: the number of elements. */
1407 int str_nelem(const char *str, int maxptr, char *ptr[])
1412 copy0 = strdup(str);
1415 while (*copy != '\0')
1419 gmx_fatal(FARGS, "Too many groups on line: '%s' (max is %d)",
1427 while ((*copy != '\0') && !isspace(*copy))
1446 /* interpret a number of doubles from a string and put them in an array,
1447 after allocating space for them.
1448 str = the input string
1449 n = the (pre-allocated) number of doubles read
1450 r = the output array of doubles. */
1451 static void parse_n_real(char *str, int *n, real **r)
1456 *n = str_nelem(str, MAXPTR, ptr);
1459 for (i = 0; i < *n; i++)
1461 (*r)[i] = strtod(ptr[i], NULL);
1465 static void do_fep_params(t_inputrec *ir, char fep_lambda[][STRLEN], char weights[STRLEN])
1468 int i, j, max_n_lambda, nweights, nfep[efptNR];
1469 t_lambda *fep = ir->fepvals;
1470 t_expanded *expand = ir->expandedvals;
1471 real **count_fep_lambdas;
1472 gmx_bool bOneLambda = TRUE;
1474 snew(count_fep_lambdas, efptNR);
1476 /* FEP input processing */
1477 /* first, identify the number of lambda values for each type.
1478 All that are nonzero must have the same number */
1480 for (i = 0; i < efptNR; i++)
1482 parse_n_real(fep_lambda[i], &(nfep[i]), &(count_fep_lambdas[i]));
1485 /* now, determine the number of components. All must be either zero, or equal. */
1488 for (i = 0; i < efptNR; i++)
1490 if (nfep[i] > max_n_lambda)
1492 max_n_lambda = nfep[i]; /* here's a nonzero one. All of them
1493 must have the same number if its not zero.*/
1498 for (i = 0; i < efptNR; i++)
1502 ir->fepvals->separate_dvdl[i] = FALSE;
1504 else if (nfep[i] == max_n_lambda)
1506 if (i != efptTEMPERATURE) /* we treat this differently -- not really a reason to compute the derivative with
1507 respect to the temperature currently */
1509 ir->fepvals->separate_dvdl[i] = TRUE;
1514 gmx_fatal(FARGS, "Number of lambdas (%d) for FEP type %s not equal to number of other types (%d)",
1515 nfep[i], efpt_names[i], max_n_lambda);
1518 /* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
1519 ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
1521 /* the number of lambdas is the number we've read in, which is either zero
1522 or the same for all */
1523 fep->n_lambda = max_n_lambda;
1525 /* allocate space for the array of lambda values */
1526 snew(fep->all_lambda, efptNR);
1527 /* if init_lambda is defined, we need to set lambda */
1528 if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
1530 ir->fepvals->separate_dvdl[efptFEP] = TRUE;
1532 /* otherwise allocate the space for all of the lambdas, and transfer the data */
1533 for (i = 0; i < efptNR; i++)
1535 snew(fep->all_lambda[i], fep->n_lambda);
1536 if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
1539 for (j = 0; j < fep->n_lambda; j++)
1541 fep->all_lambda[i][j] = (double)count_fep_lambdas[i][j];
1543 sfree(count_fep_lambdas[i]);
1546 sfree(count_fep_lambdas);
1548 /* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
1549 bookkeeping -- for now, init_lambda */
1551 if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
1553 for (i = 0; i < fep->n_lambda; i++)
1555 fep->all_lambda[efptFEP][i] = fep->init_lambda;
1559 /* check to see if only a single component lambda is defined, and soft core is defined.
1560 In this case, turn on coulomb soft core */
1562 if (max_n_lambda == 0)
1568 for (i = 0; i < efptNR; i++)
1570 if ((nfep[i] != 0) && (i != efptFEP))
1576 if ((bOneLambda) && (fep->sc_alpha > 0))
1578 fep->bScCoul = TRUE;
1581 /* Fill in the others with the efptFEP if they are not explicitly
1582 specified (i.e. nfep[i] == 0). This means if fep is not defined,
1583 they are all zero. */
1585 for (i = 0; i < efptNR; i++)
1587 if ((nfep[i] == 0) && (i != efptFEP))
1589 for (j = 0; j < fep->n_lambda; j++)
1591 fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
1597 /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
1598 if (fep->sc_r_power == 48)
1600 if (fep->sc_alpha > 0.1)
1602 gmx_fatal(FARGS, "sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004", fep->sc_alpha);
1606 expand = ir->expandedvals;
1607 /* now read in the weights */
1608 parse_n_real(weights, &nweights, &(expand->init_lambda_weights));
1611 snew(expand->init_lambda_weights, fep->n_lambda); /* initialize to zero */
1613 else if (nweights != fep->n_lambda)
1615 gmx_fatal(FARGS, "Number of weights (%d) is not equal to number of lambda values (%d)",
1616 nweights, fep->n_lambda);
1618 if ((expand->nstexpanded < 0) && (ir->efep != efepNO))
1620 expand->nstexpanded = fep->nstdhdl;
1621 /* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
1623 if ((expand->nstexpanded < 0) && ir->bSimTemp)
1625 expand->nstexpanded = 2*(int)(ir->opts.tau_t[0]/ir->delta_t);
1626 /* if you don't specify nstexpanded when doing expanded ensemble simulated tempering, it is set to
1627 2*tau_t just to be careful so it's not to frequent */
1632 static void do_simtemp_params(t_inputrec *ir)
1635 snew(ir->simtempvals->temperatures, ir->fepvals->n_lambda);
1636 GetSimTemps(ir->fepvals->n_lambda, ir->simtempvals, ir->fepvals->all_lambda[efptTEMPERATURE]);
1641 static void do_wall_params(t_inputrec *ir,
1642 char *wall_atomtype, char *wall_density,
1646 char *names[MAXPTR];
1649 opts->wall_atomtype[0] = NULL;
1650 opts->wall_atomtype[1] = NULL;
1652 ir->wall_atomtype[0] = -1;
1653 ir->wall_atomtype[1] = -1;
1654 ir->wall_density[0] = 0;
1655 ir->wall_density[1] = 0;
1659 nstr = str_nelem(wall_atomtype, MAXPTR, names);
1660 if (nstr != ir->nwall)
1662 gmx_fatal(FARGS, "Expected %d elements for wall_atomtype, found %d",
1665 for (i = 0; i < ir->nwall; i++)
1667 opts->wall_atomtype[i] = strdup(names[i]);
1670 if (ir->wall_type == ewt93 || ir->wall_type == ewt104)
1672 nstr = str_nelem(wall_density, MAXPTR, names);
1673 if (nstr != ir->nwall)
1675 gmx_fatal(FARGS, "Expected %d elements for wall-density, found %d", ir->nwall, nstr);
1677 for (i = 0; i < ir->nwall; i++)
1679 sscanf(names[i], "%lf", &dbl);
1682 gmx_fatal(FARGS, "wall-density[%d] = %f\n", i, dbl);
1684 ir->wall_density[i] = dbl;
1690 static void add_wall_energrps(gmx_groups_t *groups, int nwall, t_symtab *symtab)
1698 srenew(groups->grpname, groups->ngrpname+nwall);
1699 grps = &(groups->grps[egcENER]);
1700 srenew(grps->nm_ind, grps->nr+nwall);
1701 for (i = 0; i < nwall; i++)
1703 sprintf(str, "wall%d", i);
1704 groups->grpname[groups->ngrpname] = put_symtab(symtab, str);
1705 grps->nm_ind[grps->nr++] = groups->ngrpname++;
1710 void read_expandedparams(int *ninp_p, t_inpfile **inp_p,
1711 t_expanded *expand, warninp_t wi)
1713 int ninp, nerror = 0;
1719 /* read expanded ensemble parameters */
1720 CCTYPE ("expanded ensemble variables");
1721 ITYPE ("nstexpanded", expand->nstexpanded, -1);
1722 EETYPE("lmc-stats", expand->elamstats, elamstats_names);
1723 EETYPE("lmc-move", expand->elmcmove, elmcmove_names);
1724 EETYPE("lmc-weights-equil", expand->elmceq, elmceq_names);
1725 ITYPE ("weight-equil-number-all-lambda", expand->equil_n_at_lam, -1);
1726 ITYPE ("weight-equil-number-samples", expand->equil_samples, -1);
1727 ITYPE ("weight-equil-number-steps", expand->equil_steps, -1);
1728 RTYPE ("weight-equil-wl-delta", expand->equil_wl_delta, -1);
1729 RTYPE ("weight-equil-count-ratio", expand->equil_ratio, -1);
1730 CCTYPE("Seed for Monte Carlo in lambda space");
1731 ITYPE ("lmc-seed", expand->lmc_seed, -1);
1732 RTYPE ("mc-temperature", expand->mc_temp, -1);
1733 ITYPE ("lmc-repeats", expand->lmc_repeats, 1);
1734 ITYPE ("lmc-gibbsdelta", expand->gibbsdeltalam, -1);
1735 ITYPE ("lmc-forced-nstart", expand->lmc_forced_nstart, 0);
1736 EETYPE("symmetrized-transition-matrix", expand->bSymmetrizedTMatrix, yesno_names);
1737 ITYPE("nst-transition-matrix", expand->nstTij, -1);
1738 ITYPE ("mininum-var-min", expand->minvarmin, 100); /*default is reasonable */
1739 ITYPE ("weight-c-range", expand->c_range, 0); /* default is just C=0 */
1740 RTYPE ("wl-scale", expand->wl_scale, 0.8);
1741 RTYPE ("wl-ratio", expand->wl_ratio, 0.8);
1742 RTYPE ("init-wl-delta", expand->init_wl_delta, 1.0);
1743 EETYPE("wl-oneovert", expand->bWLoneovert, yesno_names);
1751 void get_ir(const char *mdparin, const char *mdparout,
1752 t_inputrec *ir, t_gromppopts *opts,
1756 double dumdub[2][6];
1760 char warn_buf[STRLEN];
1761 t_lambda *fep = ir->fepvals;
1762 t_expanded *expand = ir->expandedvals;
1764 init_inputrec_strings();
1765 inp = read_inpfile(mdparin, &ninp, wi);
1767 snew(dumstr[0], STRLEN);
1768 snew(dumstr[1], STRLEN);
1770 if (-1 == search_einp(ninp, inp, "cutoff-scheme"))
1773 "%s did not specify a value for the .mdp option "
1774 "\"cutoff-scheme\". Probably it was first intended for use "
1775 "with GROMACS before 4.6. In 4.6, the Verlet scheme was "
1776 "introduced, but the group scheme was still the default. "
1777 "The default is now the Verlet scheme, so you will observe "
1778 "different behaviour.", mdparin);
1779 warning_note(wi, warn_buf);
1782 /* remove the following deprecated commands */
1785 REM_TYPE("domain-decomposition");
1786 REM_TYPE("andersen-seed");
1788 REM_TYPE("dihre-fc");
1789 REM_TYPE("dihre-tau");
1790 REM_TYPE("nstdihreout");
1791 REM_TYPE("nstcheckpoint");
1793 /* replace the following commands with the clearer new versions*/
1794 REPL_TYPE("unconstrained-start", "continuation");
1795 REPL_TYPE("foreign-lambda", "fep-lambdas");
1796 REPL_TYPE("verlet-buffer-drift", "verlet-buffer-tolerance");
1797 REPL_TYPE("nstxtcout", "nstxout-compressed");
1798 REPL_TYPE("xtc-grps", "compressed-x-grps");
1799 REPL_TYPE("xtc-precision", "compressed-x-precision");
1801 CCTYPE ("VARIOUS PREPROCESSING OPTIONS");
1802 CTYPE ("Preprocessor information: use cpp syntax.");
1803 CTYPE ("e.g.: -I/home/joe/doe -I/home/mary/roe");
1804 STYPE ("include", opts->include, NULL);
1805 CTYPE ("e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)");
1806 STYPE ("define", opts->define, NULL);
1808 CCTYPE ("RUN CONTROL PARAMETERS");
1809 EETYPE("integrator", ir->eI, ei_names);
1810 CTYPE ("Start time and timestep in ps");
1811 RTYPE ("tinit", ir->init_t, 0.0);
1812 RTYPE ("dt", ir->delta_t, 0.001);
1813 STEPTYPE ("nsteps", ir->nsteps, 0);
1814 CTYPE ("For exact run continuation or redoing part of a run");
1815 STEPTYPE ("init-step", ir->init_step, 0);
1816 CTYPE ("Part index is updated automatically on checkpointing (keeps files separate)");
1817 ITYPE ("simulation-part", ir->simulation_part, 1);
1818 CTYPE ("mode for center of mass motion removal");
1819 EETYPE("comm-mode", ir->comm_mode, ecm_names);
1820 CTYPE ("number of steps for center of mass motion removal");
1821 ITYPE ("nstcomm", ir->nstcomm, 100);
1822 CTYPE ("group(s) for center of mass motion removal");
1823 STYPE ("comm-grps", is->vcm, NULL);
1825 CCTYPE ("LANGEVIN DYNAMICS OPTIONS");
1826 CTYPE ("Friction coefficient (amu/ps) and random seed");
1827 RTYPE ("bd-fric", ir->bd_fric, 0.0);
1828 STEPTYPE ("ld-seed", ir->ld_seed, -1);
1831 CCTYPE ("ENERGY MINIMIZATION OPTIONS");
1832 CTYPE ("Force tolerance and initial step-size");
1833 RTYPE ("emtol", ir->em_tol, 10.0);
1834 RTYPE ("emstep", ir->em_stepsize, 0.01);
1835 CTYPE ("Max number of iterations in relax-shells");
1836 ITYPE ("niter", ir->niter, 20);
1837 CTYPE ("Step size (ps^2) for minimization of flexible constraints");
1838 RTYPE ("fcstep", ir->fc_stepsize, 0);
1839 CTYPE ("Frequency of steepest descents steps when doing CG");
1840 ITYPE ("nstcgsteep", ir->nstcgsteep, 1000);
1841 ITYPE ("nbfgscorr", ir->nbfgscorr, 10);
1843 CCTYPE ("TEST PARTICLE INSERTION OPTIONS");
1844 RTYPE ("rtpi", ir->rtpi, 0.05);
1846 /* Output options */
1847 CCTYPE ("OUTPUT CONTROL OPTIONS");
1848 CTYPE ("Output frequency for coords (x), velocities (v) and forces (f)");
1849 ITYPE ("nstxout", ir->nstxout, 0);
1850 ITYPE ("nstvout", ir->nstvout, 0);
1851 ITYPE ("nstfout", ir->nstfout, 0);
1852 ir->nstcheckpoint = 1000;
1853 CTYPE ("Output frequency for energies to log file and energy file");
1854 ITYPE ("nstlog", ir->nstlog, 1000);
1855 ITYPE ("nstcalcenergy", ir->nstcalcenergy, 100);
1856 ITYPE ("nstenergy", ir->nstenergy, 1000);
1857 CTYPE ("Output frequency and precision for .xtc file");
1858 ITYPE ("nstxout-compressed", ir->nstxout_compressed, 0);
1859 RTYPE ("compressed-x-precision", ir->x_compression_precision, 1000.0);
1860 CTYPE ("This selects the subset of atoms for the compressed");
1861 CTYPE ("trajectory file. You can select multiple groups. By");
1862 CTYPE ("default, all atoms will be written.");
1863 STYPE ("compressed-x-grps", is->x_compressed_groups, NULL);
1864 CTYPE ("Selection of energy groups");
1865 STYPE ("energygrps", is->energy, NULL);
1867 /* Neighbor searching */
1868 CCTYPE ("NEIGHBORSEARCHING PARAMETERS");
1869 CTYPE ("cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)");
1870 EETYPE("cutoff-scheme", ir->cutoff_scheme, ecutscheme_names);
1871 CTYPE ("nblist update frequency");
1872 ITYPE ("nstlist", ir->nstlist, 10);
1873 CTYPE ("ns algorithm (simple or grid)");
1874 EETYPE("ns-type", ir->ns_type, ens_names);
1875 /* set ndelta to the optimal value of 2 */
1877 CTYPE ("Periodic boundary conditions: xyz, no, xy");
1878 EETYPE("pbc", ir->ePBC, epbc_names);
1879 EETYPE("periodic-molecules", ir->bPeriodicMols, yesno_names);
1880 CTYPE ("Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,");
1881 CTYPE ("a value of -1 means: use rlist");
1882 RTYPE("verlet-buffer-tolerance", ir->verletbuf_tol, 0.005);
1883 CTYPE ("nblist cut-off");
1884 RTYPE ("rlist", ir->rlist, 1.0);
1885 CTYPE ("long-range cut-off for switched potentials");
1886 RTYPE ("rlistlong", ir->rlistlong, -1);
1887 ITYPE ("nstcalclr", ir->nstcalclr, -1);
1889 /* Electrostatics */
1890 CCTYPE ("OPTIONS FOR ELECTROSTATICS AND VDW");
1891 CTYPE ("Method for doing electrostatics");
1892 EETYPE("coulombtype", ir->coulombtype, eel_names);
1893 EETYPE("coulomb-modifier", ir->coulomb_modifier, eintmod_names);
1894 CTYPE ("cut-off lengths");
1895 RTYPE ("rcoulomb-switch", ir->rcoulomb_switch, 0.0);
1896 RTYPE ("rcoulomb", ir->rcoulomb, 1.0);
1897 CTYPE ("Relative dielectric constant for the medium and the reaction field");
1898 RTYPE ("epsilon-r", ir->epsilon_r, 1.0);
1899 RTYPE ("epsilon-rf", ir->epsilon_rf, 0.0);
1900 CTYPE ("Method for doing Van der Waals");
1901 EETYPE("vdw-type", ir->vdwtype, evdw_names);
1902 EETYPE("vdw-modifier", ir->vdw_modifier, eintmod_names);
1903 CTYPE ("cut-off lengths");
1904 RTYPE ("rvdw-switch", ir->rvdw_switch, 0.0);
1905 RTYPE ("rvdw", ir->rvdw, 1.0);
1906 CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
1907 EETYPE("DispCorr", ir->eDispCorr, edispc_names);
1908 CTYPE ("Extension of the potential lookup tables beyond the cut-off");
1909 RTYPE ("table-extension", ir->tabext, 1.0);
1910 CTYPE ("Separate tables between energy group pairs");
1911 STYPE ("energygrp-table", is->egptable, NULL);
1912 CTYPE ("Spacing for the PME/PPPM FFT grid");
1913 RTYPE ("fourierspacing", ir->fourier_spacing, 0.12);
1914 CTYPE ("FFT grid size, when a value is 0 fourierspacing will be used");
1915 ITYPE ("fourier-nx", ir->nkx, 0);
1916 ITYPE ("fourier-ny", ir->nky, 0);
1917 ITYPE ("fourier-nz", ir->nkz, 0);
1918 CTYPE ("EWALD/PME/PPPM parameters");
1919 ITYPE ("pme-order", ir->pme_order, 4);
1920 RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
1921 RTYPE ("ewald-rtol-lj", ir->ewald_rtol_lj, 0.001);
1922 EETYPE("lj-pme-comb-rule", ir->ljpme_combination_rule, eljpme_names);
1923 EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
1924 RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
1925 EETYPE("optimize-fft", ir->bOptFFT, yesno_names);
1927 CCTYPE("IMPLICIT SOLVENT ALGORITHM");
1928 EETYPE("implicit-solvent", ir->implicit_solvent, eis_names);
1930 CCTYPE ("GENERALIZED BORN ELECTROSTATICS");
1931 CTYPE ("Algorithm for calculating Born radii");
1932 EETYPE("gb-algorithm", ir->gb_algorithm, egb_names);
1933 CTYPE ("Frequency of calculating the Born radii inside rlist");
1934 ITYPE ("nstgbradii", ir->nstgbradii, 1);
1935 CTYPE ("Cutoff for Born radii calculation; the contribution from atoms");
1936 CTYPE ("between rlist and rgbradii is updated every nstlist steps");
1937 RTYPE ("rgbradii", ir->rgbradii, 1.0);
1938 CTYPE ("Dielectric coefficient of the implicit solvent");
1939 RTYPE ("gb-epsilon-solvent", ir->gb_epsilon_solvent, 80.0);
1940 CTYPE ("Salt concentration in M for Generalized Born models");
1941 RTYPE ("gb-saltconc", ir->gb_saltconc, 0.0);
1942 CTYPE ("Scaling factors used in the OBC GB model. Default values are OBC(II)");
1943 RTYPE ("gb-obc-alpha", ir->gb_obc_alpha, 1.0);
1944 RTYPE ("gb-obc-beta", ir->gb_obc_beta, 0.8);
1945 RTYPE ("gb-obc-gamma", ir->gb_obc_gamma, 4.85);
1946 RTYPE ("gb-dielectric-offset", ir->gb_dielectric_offset, 0.009);
1947 EETYPE("sa-algorithm", ir->sa_algorithm, esa_names);
1948 CTYPE ("Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA");
1949 CTYPE ("The value -1 will set default value for Still/HCT/OBC GB-models.");
1950 RTYPE ("sa-surface-tension", ir->sa_surface_tension, -1);
1952 /* Coupling stuff */
1953 CCTYPE ("OPTIONS FOR WEAK COUPLING ALGORITHMS");
1954 CTYPE ("Temperature coupling");
1955 EETYPE("tcoupl", ir->etc, etcoupl_names);
1956 ITYPE ("nsttcouple", ir->nsttcouple, -1);
1957 ITYPE("nh-chain-length", ir->opts.nhchainlength, 10);
1958 EETYPE("print-nose-hoover-chain-variables", ir->bPrintNHChains, yesno_names);
1959 CTYPE ("Groups to couple separately");
1960 STYPE ("tc-grps", is->tcgrps, NULL);
1961 CTYPE ("Time constant (ps) and reference temperature (K)");
1962 STYPE ("tau-t", is->tau_t, NULL);
1963 STYPE ("ref-t", is->ref_t, NULL);
1964 CTYPE ("pressure coupling");
1965 EETYPE("pcoupl", ir->epc, epcoupl_names);
1966 EETYPE("pcoupltype", ir->epct, epcoupltype_names);
1967 ITYPE ("nstpcouple", ir->nstpcouple, -1);
1968 CTYPE ("Time constant (ps), compressibility (1/bar) and reference P (bar)");
1969 RTYPE ("tau-p", ir->tau_p, 1.0);
1970 STYPE ("compressibility", dumstr[0], NULL);
1971 STYPE ("ref-p", dumstr[1], NULL);
1972 CTYPE ("Scaling of reference coordinates, No, All or COM");
1973 EETYPE ("refcoord-scaling", ir->refcoord_scaling, erefscaling_names);
1976 CCTYPE ("OPTIONS FOR QMMM calculations");
1977 EETYPE("QMMM", ir->bQMMM, yesno_names);
1978 CTYPE ("Groups treated Quantum Mechanically");
1979 STYPE ("QMMM-grps", is->QMMM, NULL);
1980 CTYPE ("QM method");
1981 STYPE("QMmethod", is->QMmethod, NULL);
1982 CTYPE ("QMMM scheme");
1983 EETYPE("QMMMscheme", ir->QMMMscheme, eQMMMscheme_names);
1984 CTYPE ("QM basisset");
1985 STYPE("QMbasis", is->QMbasis, NULL);
1986 CTYPE ("QM charge");
1987 STYPE ("QMcharge", is->QMcharge, NULL);
1988 CTYPE ("QM multiplicity");
1989 STYPE ("QMmult", is->QMmult, NULL);
1990 CTYPE ("Surface Hopping");
1991 STYPE ("SH", is->bSH, NULL);
1992 CTYPE ("CAS space options");
1993 STYPE ("CASorbitals", is->CASorbitals, NULL);
1994 STYPE ("CASelectrons", is->CASelectrons, NULL);
1995 STYPE ("SAon", is->SAon, NULL);
1996 STYPE ("SAoff", is->SAoff, NULL);
1997 STYPE ("SAsteps", is->SAsteps, NULL);
1998 CTYPE ("Scale factor for MM charges");
1999 RTYPE ("MMChargeScaleFactor", ir->scalefactor, 1.0);
2000 CTYPE ("Optimization of QM subsystem");
2001 STYPE ("bOPT", is->bOPT, NULL);
2002 STYPE ("bTS", is->bTS, NULL);
2004 /* Simulated annealing */
2005 CCTYPE("SIMULATED ANNEALING");
2006 CTYPE ("Type of annealing for each temperature group (no/single/periodic)");
2007 STYPE ("annealing", is->anneal, NULL);
2008 CTYPE ("Number of time points to use for specifying annealing in each group");
2009 STYPE ("annealing-npoints", is->anneal_npoints, NULL);
2010 CTYPE ("List of times at the annealing points for each group");
2011 STYPE ("annealing-time", is->anneal_time, NULL);
2012 CTYPE ("Temp. at each annealing point, for each group.");
2013 STYPE ("annealing-temp", is->anneal_temp, NULL);
2016 CCTYPE ("GENERATE VELOCITIES FOR STARTUP RUN");
2017 EETYPE("gen-vel", opts->bGenVel, yesno_names);
2018 RTYPE ("gen-temp", opts->tempi, 300.0);
2019 ITYPE ("gen-seed", opts->seed, -1);
2022 CCTYPE ("OPTIONS FOR BONDS");
2023 EETYPE("constraints", opts->nshake, constraints);
2024 CTYPE ("Type of constraint algorithm");
2025 EETYPE("constraint-algorithm", ir->eConstrAlg, econstr_names);
2026 CTYPE ("Do not constrain the start configuration");
2027 EETYPE("continuation", ir->bContinuation, yesno_names);
2028 CTYPE ("Use successive overrelaxation to reduce the number of shake iterations");
2029 EETYPE("Shake-SOR", ir->bShakeSOR, yesno_names);
2030 CTYPE ("Relative tolerance of shake");
2031 RTYPE ("shake-tol", ir->shake_tol, 0.0001);
2032 CTYPE ("Highest order in the expansion of the constraint coupling matrix");
2033 ITYPE ("lincs-order", ir->nProjOrder, 4);
2034 CTYPE ("Number of iterations in the final step of LINCS. 1 is fine for");
2035 CTYPE ("normal simulations, but use 2 to conserve energy in NVE runs.");
2036 CTYPE ("For energy minimization with constraints it should be 4 to 8.");
2037 ITYPE ("lincs-iter", ir->nLincsIter, 1);
2038 CTYPE ("Lincs will write a warning to the stderr if in one step a bond");
2039 CTYPE ("rotates over more degrees than");
2040 RTYPE ("lincs-warnangle", ir->LincsWarnAngle, 30.0);
2041 CTYPE ("Convert harmonic bonds to morse potentials");
2042 EETYPE("morse", opts->bMorse, yesno_names);
2044 /* Energy group exclusions */
2045 CCTYPE ("ENERGY GROUP EXCLUSIONS");
2046 CTYPE ("Pairs of energy groups for which all non-bonded interactions are excluded");
2047 STYPE ("energygrp-excl", is->egpexcl, NULL);
2051 CTYPE ("Number of walls, type, atom types, densities and box-z scale factor for Ewald");
2052 ITYPE ("nwall", ir->nwall, 0);
2053 EETYPE("wall-type", ir->wall_type, ewt_names);
2054 RTYPE ("wall-r-linpot", ir->wall_r_linpot, -1);
2055 STYPE ("wall-atomtype", is->wall_atomtype, NULL);
2056 STYPE ("wall-density", is->wall_density, NULL);
2057 RTYPE ("wall-ewald-zfac", ir->wall_ewald_zfac, 3);
2060 CCTYPE("COM PULLING");
2061 CTYPE("Pull type: no, umbrella, constraint or constant-force");
2062 EETYPE("pull", ir->ePull, epull_names);
2063 if (ir->ePull != epullNO)
2066 is->pull_grp = read_pullparams(&ninp, &inp, ir->pull, &opts->pull_start, wi);
2069 /* Enforced rotation */
2070 CCTYPE("ENFORCED ROTATION");
2071 CTYPE("Enforced rotation: No or Yes");
2072 EETYPE("rotation", ir->bRot, yesno_names);
2076 is->rot_grp = read_rotparams(&ninp, &inp, ir->rot, wi);
2079 /* Interactive MD */
2081 CCTYPE("Group to display and/or manipulate in interactive MD session");
2082 STYPE ("IMD-group", is->imd_grp, NULL);
2083 if (is->imd_grp[0] != '\0')
2090 CCTYPE("NMR refinement stuff");
2091 CTYPE ("Distance restraints type: No, Simple or Ensemble");
2092 EETYPE("disre", ir->eDisre, edisre_names);
2093 CTYPE ("Force weighting of pairs in one distance restraint: Conservative or Equal");
2094 EETYPE("disre-weighting", ir->eDisreWeighting, edisreweighting_names);
2095 CTYPE ("Use sqrt of the time averaged times the instantaneous violation");
2096 EETYPE("disre-mixed", ir->bDisreMixed, yesno_names);
2097 RTYPE ("disre-fc", ir->dr_fc, 1000.0);
2098 RTYPE ("disre-tau", ir->dr_tau, 0.0);
2099 CTYPE ("Output frequency for pair distances to energy file");
2100 ITYPE ("nstdisreout", ir->nstdisreout, 100);
2101 CTYPE ("Orientation restraints: No or Yes");
2102 EETYPE("orire", opts->bOrire, yesno_names);
2103 CTYPE ("Orientation restraints force constant and tau for time averaging");
2104 RTYPE ("orire-fc", ir->orires_fc, 0.0);
2105 RTYPE ("orire-tau", ir->orires_tau, 0.0);
2106 STYPE ("orire-fitgrp", is->orirefitgrp, NULL);
2107 CTYPE ("Output frequency for trace(SD) and S to energy file");
2108 ITYPE ("nstorireout", ir->nstorireout, 100);
2110 /* free energy variables */
2111 CCTYPE ("Free energy variables");
2112 EETYPE("free-energy", ir->efep, efep_names);
2113 STYPE ("couple-moltype", is->couple_moltype, NULL);
2114 EETYPE("couple-lambda0", opts->couple_lam0, couple_lam);
2115 EETYPE("couple-lambda1", opts->couple_lam1, couple_lam);
2116 EETYPE("couple-intramol", opts->bCoupleIntra, yesno_names);
2118 RTYPE ("init-lambda", fep->init_lambda, -1); /* start with -1 so
2120 it was not entered */
2121 ITYPE ("init-lambda-state", fep->init_fep_state, -1);
2122 RTYPE ("delta-lambda", fep->delta_lambda, 0.0);
2123 ITYPE ("nstdhdl", fep->nstdhdl, 50);
2124 STYPE ("fep-lambdas", is->fep_lambda[efptFEP], NULL);
2125 STYPE ("mass-lambdas", is->fep_lambda[efptMASS], NULL);
2126 STYPE ("coul-lambdas", is->fep_lambda[efptCOUL], NULL);
2127 STYPE ("vdw-lambdas", is->fep_lambda[efptVDW], NULL);
2128 STYPE ("bonded-lambdas", is->fep_lambda[efptBONDED], NULL);
2129 STYPE ("restraint-lambdas", is->fep_lambda[efptRESTRAINT], NULL);
2130 STYPE ("temperature-lambdas", is->fep_lambda[efptTEMPERATURE], NULL);
2131 ITYPE ("calc-lambda-neighbors", fep->lambda_neighbors, 1);
2132 STYPE ("init-lambda-weights", is->lambda_weights, NULL);
2133 EETYPE("dhdl-print-energy", fep->bPrintEnergy, yesno_names);
2134 RTYPE ("sc-alpha", fep->sc_alpha, 0.0);
2135 ITYPE ("sc-power", fep->sc_power, 1);
2136 RTYPE ("sc-r-power", fep->sc_r_power, 6.0);
2137 RTYPE ("sc-sigma", fep->sc_sigma, 0.3);
2138 EETYPE("sc-coul", fep->bScCoul, yesno_names);
2139 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2140 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2141 EETYPE("separate-dhdl-file", fep->separate_dhdl_file,
2142 separate_dhdl_file_names);
2143 EETYPE("dhdl-derivatives", fep->dhdl_derivatives, dhdl_derivatives_names);
2144 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2145 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2147 /* Non-equilibrium MD stuff */
2148 CCTYPE("Non-equilibrium MD stuff");
2149 STYPE ("acc-grps", is->accgrps, NULL);
2150 STYPE ("accelerate", is->acc, NULL);
2151 STYPE ("freezegrps", is->freeze, NULL);
2152 STYPE ("freezedim", is->frdim, NULL);
2153 RTYPE ("cos-acceleration", ir->cos_accel, 0);
2154 STYPE ("deform", is->deform, NULL);
2156 /* simulated tempering variables */
2157 CCTYPE("simulated tempering variables");
2158 EETYPE("simulated-tempering", ir->bSimTemp, yesno_names);
2159 EETYPE("simulated-tempering-scaling", ir->simtempvals->eSimTempScale, esimtemp_names);
2160 RTYPE("sim-temp-low", ir->simtempvals->simtemp_low, 300.0);
2161 RTYPE("sim-temp-high", ir->simtempvals->simtemp_high, 300.0);
2163 /* expanded ensemble variables */
2164 if (ir->efep == efepEXPANDED || ir->bSimTemp)
2166 read_expandedparams(&ninp, &inp, expand, wi);
2169 /* Electric fields */
2170 CCTYPE("Electric fields");
2171 CTYPE ("Format is number of terms (int) and for all terms an amplitude (real)");
2172 CTYPE ("and a phase angle (real)");
2173 STYPE ("E-x", is->efield_x, NULL);
2174 STYPE ("E-xt", is->efield_xt, NULL);
2175 STYPE ("E-y", is->efield_y, NULL);
2176 STYPE ("E-yt", is->efield_yt, NULL);
2177 STYPE ("E-z", is->efield_z, NULL);
2178 STYPE ("E-zt", is->efield_zt, NULL);
2180 CCTYPE("Ion/water position swapping for computational electrophysiology setups");
2181 CTYPE("Swap positions along direction: no, X, Y, Z");
2182 EETYPE("swapcoords", ir->eSwapCoords, eSwapTypes_names);
2183 if (ir->eSwapCoords != eswapNO)
2186 CTYPE("Swap attempt frequency");
2187 ITYPE("swap-frequency", ir->swap->nstswap, 1);
2188 CTYPE("Two index groups that contain the compartment-partitioning atoms");
2189 STYPE("split-group0", splitgrp0, NULL);
2190 STYPE("split-group1", splitgrp1, NULL);
2191 CTYPE("Use center of mass of split groups (yes/no), otherwise center of geometry is used");
2192 EETYPE("massw-split0", ir->swap->massw_split[0], yesno_names);
2193 EETYPE("massw-split1", ir->swap->massw_split[1], yesno_names);
2195 CTYPE("Group name of ions that can be exchanged with solvent molecules");
2196 STYPE("swap-group", swapgrp, NULL);
2197 CTYPE("Group name of solvent molecules");
2198 STYPE("solvent-group", solgrp, NULL);
2200 CTYPE("Split cylinder: radius, upper and lower extension (nm) (this will define the channels)");
2201 CTYPE("Note that the split cylinder settings do not have an influence on the swapping protocol,");
2202 CTYPE("however, if correctly defined, the ion permeation events are counted per channel");
2203 RTYPE("cyl0-r", ir->swap->cyl0r, 2.0);
2204 RTYPE("cyl0-up", ir->swap->cyl0u, 1.0);
2205 RTYPE("cyl0-down", ir->swap->cyl0l, 1.0);
2206 RTYPE("cyl1-r", ir->swap->cyl1r, 2.0);
2207 RTYPE("cyl1-up", ir->swap->cyl1u, 1.0);
2208 RTYPE("cyl1-down", ir->swap->cyl1l, 1.0);
2210 CTYPE("Average the number of ions per compartment over these many swap attempt steps");
2211 ITYPE("coupl-steps", ir->swap->nAverage, 10);
2212 CTYPE("Requested number of anions and cations for each of the two compartments");
2213 CTYPE("-1 means fix the numbers as found in time step 0");
2214 ITYPE("anionsA", ir->swap->nanions[0], -1);
2215 ITYPE("cationsA", ir->swap->ncations[0], -1);
2216 ITYPE("anionsB", ir->swap->nanions[1], -1);
2217 ITYPE("cationsB", ir->swap->ncations[1], -1);
2218 CTYPE("Start to swap ions if threshold difference to requested count is reached");
2219 RTYPE("threshold", ir->swap->threshold, 1.0);
2222 /* AdResS defined thingies */
2223 CCTYPE ("AdResS parameters");
2224 EETYPE("adress", ir->bAdress, yesno_names);
2227 snew(ir->adress, 1);
2228 read_adressparams(&ninp, &inp, ir->adress, wi);
2231 /* User defined thingies */
2232 CCTYPE ("User defined thingies");
2233 STYPE ("user1-grps", is->user1, NULL);
2234 STYPE ("user2-grps", is->user2, NULL);
2235 ITYPE ("userint1", ir->userint1, 0);
2236 ITYPE ("userint2", ir->userint2, 0);
2237 ITYPE ("userint3", ir->userint3, 0);
2238 ITYPE ("userint4", ir->userint4, 0);
2239 RTYPE ("userreal1", ir->userreal1, 0);
2240 RTYPE ("userreal2", ir->userreal2, 0);
2241 RTYPE ("userreal3", ir->userreal3, 0);
2242 RTYPE ("userreal4", ir->userreal4, 0);
2245 write_inpfile(mdparout, ninp, inp, FALSE, wi);
2246 for (i = 0; (i < ninp); i++)
2249 sfree(inp[i].value);
2253 /* Process options if necessary */
2254 for (m = 0; m < 2; m++)
2256 for (i = 0; i < 2*DIM; i++)
2265 if (sscanf(dumstr[m], "%lf", &(dumdub[m][XX])) != 1)
2267 warning_error(wi, "Pressure coupling not enough values (I need 1)");
2269 dumdub[m][YY] = dumdub[m][ZZ] = dumdub[m][XX];
2271 case epctSEMIISOTROPIC:
2272 case epctSURFACETENSION:
2273 if (sscanf(dumstr[m], "%lf%lf",
2274 &(dumdub[m][XX]), &(dumdub[m][ZZ])) != 2)
2276 warning_error(wi, "Pressure coupling not enough values (I need 2)");
2278 dumdub[m][YY] = dumdub[m][XX];
2280 case epctANISOTROPIC:
2281 if (sscanf(dumstr[m], "%lf%lf%lf%lf%lf%lf",
2282 &(dumdub[m][XX]), &(dumdub[m][YY]), &(dumdub[m][ZZ]),
2283 &(dumdub[m][3]), &(dumdub[m][4]), &(dumdub[m][5])) != 6)
2285 warning_error(wi, "Pressure coupling not enough values (I need 6)");
2289 gmx_fatal(FARGS, "Pressure coupling type %s not implemented yet",
2290 epcoupltype_names[ir->epct]);
2294 clear_mat(ir->ref_p);
2295 clear_mat(ir->compress);
2296 for (i = 0; i < DIM; i++)
2298 ir->ref_p[i][i] = dumdub[1][i];
2299 ir->compress[i][i] = dumdub[0][i];
2301 if (ir->epct == epctANISOTROPIC)
2303 ir->ref_p[XX][YY] = dumdub[1][3];
2304 ir->ref_p[XX][ZZ] = dumdub[1][4];
2305 ir->ref_p[YY][ZZ] = dumdub[1][5];
2306 if (ir->ref_p[XX][YY] != 0 && ir->ref_p[XX][ZZ] != 0 && ir->ref_p[YY][ZZ] != 0)
2308 warning(wi, "All off-diagonal reference pressures are non-zero. Are you sure you want to apply a threefold shear stress?\n");
2310 ir->compress[XX][YY] = dumdub[0][3];
2311 ir->compress[XX][ZZ] = dumdub[0][4];
2312 ir->compress[YY][ZZ] = dumdub[0][5];
2313 for (i = 0; i < DIM; i++)
2315 for (m = 0; m < i; m++)
2317 ir->ref_p[i][m] = ir->ref_p[m][i];
2318 ir->compress[i][m] = ir->compress[m][i];
2323 if (ir->comm_mode == ecmNO)
2328 opts->couple_moltype = NULL;
2329 if (strlen(is->couple_moltype) > 0)
2331 if (ir->efep != efepNO)
2333 opts->couple_moltype = strdup(is->couple_moltype);
2334 if (opts->couple_lam0 == opts->couple_lam1)
2336 warning(wi, "The lambda=0 and lambda=1 states for coupling are identical");
2338 if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE ||
2339 opts->couple_lam1 == ecouplamNONE))
2341 warning(wi, "For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used");
2346 warning(wi, "Can not couple a molecule with free_energy = no");
2349 /* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
2350 if (ir->efep != efepNO)
2352 if (fep->delta_lambda > 0)
2354 ir->efep = efepSLOWGROWTH;
2360 fep->bPrintEnergy = TRUE;
2361 /* always print out the energy to dhdl if we are doing expanded ensemble, since we need the total energy
2362 if the temperature is changing. */
2365 if ((ir->efep != efepNO) || ir->bSimTemp)
2367 ir->bExpanded = FALSE;
2368 if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
2370 ir->bExpanded = TRUE;
2372 do_fep_params(ir, is->fep_lambda, is->lambda_weights);
2373 if (ir->bSimTemp) /* done after fep params */
2375 do_simtemp_params(ir);
2380 ir->fepvals->n_lambda = 0;
2383 /* WALL PARAMETERS */
2385 do_wall_params(ir, is->wall_atomtype, is->wall_density, opts);
2387 /* ORIENTATION RESTRAINT PARAMETERS */
2389 if (opts->bOrire && str_nelem(is->orirefitgrp, MAXPTR, NULL) != 1)
2391 warning_error(wi, "ERROR: Need one orientation restraint fit group\n");
2394 /* DEFORMATION PARAMETERS */
2396 clear_mat(ir->deform);
2397 for (i = 0; i < 6; i++)
2401 m = sscanf(is->deform, "%lf %lf %lf %lf %lf %lf",
2402 &(dumdub[0][0]), &(dumdub[0][1]), &(dumdub[0][2]),
2403 &(dumdub[0][3]), &(dumdub[0][4]), &(dumdub[0][5]));
2404 for (i = 0; i < 3; i++)
2406 ir->deform[i][i] = dumdub[0][i];
2408 ir->deform[YY][XX] = dumdub[0][3];
2409 ir->deform[ZZ][XX] = dumdub[0][4];
2410 ir->deform[ZZ][YY] = dumdub[0][5];
2411 if (ir->epc != epcNO)
2413 for (i = 0; i < 3; i++)
2415 for (j = 0; j <= i; j++)
2417 if (ir->deform[i][j] != 0 && ir->compress[i][j] != 0)
2419 warning_error(wi, "A box element has deform set and compressibility > 0");
2423 for (i = 0; i < 3; i++)
2425 for (j = 0; j < i; j++)
2427 if (ir->deform[i][j] != 0)
2429 for (m = j; m < DIM; m++)
2431 if (ir->compress[m][j] != 0)
2433 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.");
2434 warning(wi, warn_buf);
2442 /* Ion/water position swapping checks */
2443 if (ir->eSwapCoords != eswapNO)
2445 if (ir->swap->nstswap < 1)
2447 warning_error(wi, "swap_frequency must be 1 or larger when ion swapping is requested");
2449 if (ir->swap->nAverage < 1)
2451 warning_error(wi, "coupl_steps must be 1 or larger.\n");
2453 if (ir->swap->threshold < 1.0)
2455 warning_error(wi, "Ion count threshold must be at least 1.\n");
2463 static int search_QMstring(const char *s, int ng, const char *gn[])
2465 /* same as normal search_string, but this one searches QM strings */
2468 for (i = 0; (i < ng); i++)
2470 if (gmx_strcasecmp(s, gn[i]) == 0)
2476 gmx_fatal(FARGS, "this QM method or basisset (%s) is not implemented\n!", s);
2480 } /* search_QMstring */
2482 /* We would like gn to be const as well, but C doesn't allow this */
2483 int search_string(const char *s, int ng, char *gn[])
2487 for (i = 0; (i < ng); i++)
2489 if (gmx_strcasecmp(s, gn[i]) == 0)
2496 "Group %s referenced in the .mdp file was not found in the index file.\n"
2497 "Group names must match either [moleculetype] names or custom index group\n"
2498 "names, in which case you must supply an index file to the '-n' option\n"
2505 static gmx_bool do_numbering(int natoms, gmx_groups_t *groups, int ng, char *ptrs[],
2506 t_blocka *block, char *gnames[],
2507 int gtype, int restnm,
2508 int grptp, gmx_bool bVerbose,
2511 unsigned short *cbuf;
2512 t_grps *grps = &(groups->grps[gtype]);
2513 int i, j, gid, aj, ognr, ntot = 0;
2516 char warn_buf[STRLEN];
2520 fprintf(debug, "Starting numbering %d groups of type %d\n", ng, gtype);
2523 title = gtypes[gtype];
2526 /* Mark all id's as not set */
2527 for (i = 0; (i < natoms); i++)
2532 snew(grps->nm_ind, ng+1); /* +1 for possible rest group */
2533 for (i = 0; (i < ng); i++)
2535 /* Lookup the group name in the block structure */
2536 gid = search_string(ptrs[i], block->nr, gnames);
2537 if ((grptp != egrptpONE) || (i == 0))
2539 grps->nm_ind[grps->nr++] = gid;
2543 fprintf(debug, "Found gid %d for group %s\n", gid, ptrs[i]);
2546 /* Now go over the atoms in the group */
2547 for (j = block->index[gid]; (j < block->index[gid+1]); j++)
2552 /* Range checking */
2553 if ((aj < 0) || (aj >= natoms))
2555 gmx_fatal(FARGS, "Invalid atom number %d in indexfile", aj);
2557 /* Lookup up the old group number */
2561 gmx_fatal(FARGS, "Atom %d in multiple %s groups (%d and %d)",
2562 aj+1, title, ognr+1, i+1);
2566 /* Store the group number in buffer */
2567 if (grptp == egrptpONE)
2580 /* Now check whether we have done all atoms */
2584 if (grptp == egrptpALL)
2586 gmx_fatal(FARGS, "%d atoms are not part of any of the %s groups",
2587 natoms-ntot, title);
2589 else if (grptp == egrptpPART)
2591 sprintf(warn_buf, "%d atoms are not part of any of the %s groups",
2592 natoms-ntot, title);
2593 warning_note(wi, warn_buf);
2595 /* Assign all atoms currently unassigned to a rest group */
2596 for (j = 0; (j < natoms); j++)
2598 if (cbuf[j] == NOGID)
2604 if (grptp != egrptpPART)
2609 "Making dummy/rest group for %s containing %d elements\n",
2610 title, natoms-ntot);
2612 /* Add group name "rest" */
2613 grps->nm_ind[grps->nr] = restnm;
2615 /* Assign the rest name to all atoms not currently assigned to a group */
2616 for (j = 0; (j < natoms); j++)
2618 if (cbuf[j] == NOGID)
2627 if (grps->nr == 1 && (ntot == 0 || ntot == natoms))
2629 /* All atoms are part of one (or no) group, no index required */
2630 groups->ngrpnr[gtype] = 0;
2631 groups->grpnr[gtype] = NULL;
2635 groups->ngrpnr[gtype] = natoms;
2636 snew(groups->grpnr[gtype], natoms);
2637 for (j = 0; (j < natoms); j++)
2639 groups->grpnr[gtype][j] = cbuf[j];
2645 return (bRest && grptp == egrptpPART);
2648 static void calc_nrdf(gmx_mtop_t *mtop, t_inputrec *ir, char **gnames)
2651 gmx_groups_t *groups;
2653 int natoms, ai, aj, i, j, d, g, imin, jmin;
2655 int *nrdf2, *na_vcm, na_tot;
2656 double *nrdf_tc, *nrdf_vcm, nrdf_uc, n_sub = 0;
2657 gmx_mtop_atomloop_all_t aloop;
2659 int mb, mol, ftype, as;
2660 gmx_molblock_t *molb;
2661 gmx_moltype_t *molt;
2664 * First calc 3xnr-atoms for each group
2665 * then subtract half a degree of freedom for each constraint
2667 * Only atoms and nuclei contribute to the degrees of freedom...
2672 groups = &mtop->groups;
2673 natoms = mtop->natoms;
2675 /* Allocate one more for a possible rest group */
2676 /* We need to sum degrees of freedom into doubles,
2677 * since floats give too low nrdf's above 3 million atoms.
2679 snew(nrdf_tc, groups->grps[egcTC].nr+1);
2680 snew(nrdf_vcm, groups->grps[egcVCM].nr+1);
2681 snew(na_vcm, groups->grps[egcVCM].nr+1);
2683 for (i = 0; i < groups->grps[egcTC].nr; i++)
2687 for (i = 0; i < groups->grps[egcVCM].nr+1; i++)
2692 snew(nrdf2, natoms);
2693 aloop = gmx_mtop_atomloop_all_init(mtop);
2694 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
2697 if (atom->ptype == eptAtom || atom->ptype == eptNucleus)
2699 g = ggrpnr(groups, egcFREEZE, i);
2700 /* Double count nrdf for particle i */
2701 for (d = 0; d < DIM; d++)
2703 if (opts->nFreeze[g][d] == 0)
2708 nrdf_tc [ggrpnr(groups, egcTC, i)] += 0.5*nrdf2[i];
2709 nrdf_vcm[ggrpnr(groups, egcVCM, i)] += 0.5*nrdf2[i];
2714 for (mb = 0; mb < mtop->nmolblock; mb++)
2716 molb = &mtop->molblock[mb];
2717 molt = &mtop->moltype[molb->type];
2718 atom = molt->atoms.atom;
2719 for (mol = 0; mol < molb->nmol; mol++)
2721 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
2723 ia = molt->ilist[ftype].iatoms;
2724 for (i = 0; i < molt->ilist[ftype].nr; )
2726 /* Subtract degrees of freedom for the constraints,
2727 * if the particles still have degrees of freedom left.
2728 * If one of the particles is a vsite or a shell, then all
2729 * constraint motion will go there, but since they do not
2730 * contribute to the constraints the degrees of freedom do not
2735 if (((atom[ia[1]].ptype == eptNucleus) ||
2736 (atom[ia[1]].ptype == eptAtom)) &&
2737 ((atom[ia[2]].ptype == eptNucleus) ||
2738 (atom[ia[2]].ptype == eptAtom)))
2756 imin = min(imin, nrdf2[ai]);
2757 jmin = min(jmin, nrdf2[aj]);
2760 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2761 nrdf_tc [ggrpnr(groups, egcTC, aj)] -= 0.5*jmin;
2762 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2763 nrdf_vcm[ggrpnr(groups, egcVCM, aj)] -= 0.5*jmin;
2765 ia += interaction_function[ftype].nratoms+1;
2766 i += interaction_function[ftype].nratoms+1;
2769 ia = molt->ilist[F_SETTLE].iatoms;
2770 for (i = 0; i < molt->ilist[F_SETTLE].nr; )
2772 /* Subtract 1 dof from every atom in the SETTLE */
2773 for (j = 0; j < 3; j++)
2776 imin = min(2, nrdf2[ai]);
2778 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2779 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2784 as += molt->atoms.nr;
2788 if (ir->ePull == epullCONSTRAINT)
2790 /* Correct nrdf for the COM constraints.
2791 * We correct using the TC and VCM group of the first atom
2792 * in the reference and pull group. If atoms in one pull group
2793 * belong to different TC or VCM groups it is anyhow difficult
2794 * to determine the optimal nrdf assignment.
2798 for (i = 0; i < pull->ncoord; i++)
2802 for (j = 0; j < 2; j++)
2804 const t_pull_group *pgrp;
2806 pgrp = &pull->group[pull->coord[i].group[j]];
2810 /* Subtract 1/2 dof from each group */
2812 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2813 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2814 if (nrdf_tc[ggrpnr(groups, egcTC, ai)] < 0)
2816 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)]]);
2821 /* We need to subtract the whole DOF from group j=1 */
2828 if (ir->nstcomm != 0)
2830 /* Subtract 3 from the number of degrees of freedom in each vcm group
2831 * when com translation is removed and 6 when rotation is removed
2834 switch (ir->comm_mode)
2837 n_sub = ndof_com(ir);
2844 gmx_incons("Checking comm_mode");
2847 for (i = 0; i < groups->grps[egcTC].nr; i++)
2849 /* Count the number of atoms of TC group i for every VCM group */
2850 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2855 for (ai = 0; ai < natoms; ai++)
2857 if (ggrpnr(groups, egcTC, ai) == i)
2859 na_vcm[ggrpnr(groups, egcVCM, ai)]++;
2863 /* Correct for VCM removal according to the fraction of each VCM
2864 * group present in this TC group.
2866 nrdf_uc = nrdf_tc[i];
2869 fprintf(debug, "T-group[%d] nrdf_uc = %g, n_sub = %g\n",
2873 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2875 if (nrdf_vcm[j] > n_sub)
2877 nrdf_tc[i] += nrdf_uc*((double)na_vcm[j]/(double)na_tot)*
2878 (nrdf_vcm[j] - n_sub)/nrdf_vcm[j];
2882 fprintf(debug, " nrdf_vcm[%d] = %g, nrdf = %g\n",
2883 j, nrdf_vcm[j], nrdf_tc[i]);
2888 for (i = 0; (i < groups->grps[egcTC].nr); i++)
2890 opts->nrdf[i] = nrdf_tc[i];
2891 if (opts->nrdf[i] < 0)
2896 "Number of degrees of freedom in T-Coupling group %s is %.2f\n",
2897 gnames[groups->grps[egcTC].nm_ind[i]], opts->nrdf[i]);
2906 static void decode_cos(char *s, t_cosines *cosine)
2909 char format[STRLEN], f1[STRLEN];
2921 sscanf(t, "%d", &(cosine->n));
2928 snew(cosine->a, cosine->n);
2929 snew(cosine->phi, cosine->n);
2931 sprintf(format, "%%*d");
2932 for (i = 0; (i < cosine->n); i++)
2935 strcat(f1, "%lf%lf");
2936 if (sscanf(t, f1, &a, &phi) < 2)
2938 gmx_fatal(FARGS, "Invalid input for electric field shift: '%s'", t);
2941 cosine->phi[i] = phi;
2942 strcat(format, "%*lf%*lf");
2949 static gmx_bool do_egp_flag(t_inputrec *ir, gmx_groups_t *groups,
2950 const char *option, const char *val, int flag)
2952 /* The maximum number of energy group pairs would be MAXPTR*(MAXPTR+1)/2.
2953 * But since this is much larger than STRLEN, such a line can not be parsed.
2954 * The real maximum is the number of names that fit in a string: STRLEN/2.
2956 #define EGP_MAX (STRLEN/2)
2957 int nelem, i, j, k, nr;
2958 char *names[EGP_MAX];
2962 gnames = groups->grpname;
2964 nelem = str_nelem(val, EGP_MAX, names);
2967 gmx_fatal(FARGS, "The number of groups for %s is odd", option);
2969 nr = groups->grps[egcENER].nr;
2971 for (i = 0; i < nelem/2; i++)
2975 gmx_strcasecmp(names[2*i], *(gnames[groups->grps[egcENER].nm_ind[j]])))
2981 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
2982 names[2*i], option);
2986 gmx_strcasecmp(names[2*i+1], *(gnames[groups->grps[egcENER].nm_ind[k]])))
2992 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
2993 names[2*i+1], option);
2995 if ((j < nr) && (k < nr))
2997 ir->opts.egp_flags[nr*j+k] |= flag;
2998 ir->opts.egp_flags[nr*k+j] |= flag;
3007 static void make_swap_groups(
3016 int ig = -1, i = 0, j;
3020 /* Just a quick check here, more thorough checks are in mdrun */
3021 if (strcmp(splitg0name, splitg1name) == 0)
3023 gmx_fatal(FARGS, "The split groups can not both be '%s'.", splitg0name);
3026 /* First get the swap group index atoms */
3027 ig = search_string(swapgname, grps->nr, gnames);
3028 swap->nat = grps->index[ig+1] - grps->index[ig];
3031 fprintf(stderr, "Swap group '%s' contains %d atoms.\n", swapgname, swap->nat);
3032 snew(swap->ind, swap->nat);
3033 for (i = 0; i < swap->nat; i++)
3035 swap->ind[i] = grps->a[grps->index[ig]+i];
3040 gmx_fatal(FARGS, "You defined an empty group of atoms for swapping.");
3043 /* Now do so for the split groups */
3044 for (j = 0; j < 2; j++)
3048 splitg = splitg0name;
3052 splitg = splitg1name;
3055 ig = search_string(splitg, grps->nr, gnames);
3056 swap->nat_split[j] = grps->index[ig+1] - grps->index[ig];
3057 if (swap->nat_split[j] > 0)
3059 fprintf(stderr, "Split group %d '%s' contains %d atom%s.\n",
3060 j, splitg, swap->nat_split[j], (swap->nat_split[j] > 1) ? "s" : "");
3061 snew(swap->ind_split[j], swap->nat_split[j]);
3062 for (i = 0; i < swap->nat_split[j]; i++)
3064 swap->ind_split[j][i] = grps->a[grps->index[ig]+i];
3069 gmx_fatal(FARGS, "Split group %d has to contain at least 1 atom!", j);
3073 /* Now get the solvent group index atoms */
3074 ig = search_string(solgname, grps->nr, gnames);
3075 swap->nat_sol = grps->index[ig+1] - grps->index[ig];
3076 if (swap->nat_sol > 0)
3078 fprintf(stderr, "Solvent group '%s' contains %d atoms.\n", solgname, swap->nat_sol);
3079 snew(swap->ind_sol, swap->nat_sol);
3080 for (i = 0; i < swap->nat_sol; i++)
3082 swap->ind_sol[i] = grps->a[grps->index[ig]+i];
3087 gmx_fatal(FARGS, "You defined an empty group of solvent. Cannot exchange ions.");
3092 void make_IMD_group(t_IMD *IMDgroup, char *IMDgname, t_blocka *grps, char **gnames)
3097 ig = search_string(IMDgname, grps->nr, gnames);
3098 IMDgroup->nat = grps->index[ig+1] - grps->index[ig];
3100 if (IMDgroup->nat > 0)
3102 fprintf(stderr, "Group '%s' with %d atoms can be activated for interactive molecular dynamics (IMD).\n",
3103 IMDgname, IMDgroup->nat);
3104 snew(IMDgroup->ind, IMDgroup->nat);
3105 for (i = 0; i < IMDgroup->nat; i++)
3107 IMDgroup->ind[i] = grps->a[grps->index[ig]+i];
3113 void do_index(const char* mdparin, const char *ndx,
3116 t_inputrec *ir, rvec *v,
3120 gmx_groups_t *groups;
3124 char warnbuf[STRLEN], **gnames;
3125 int nr, ntcg, ntau_t, nref_t, nacc, nofg, nSA, nSA_points, nSA_time, nSA_temp;
3128 int nacg, nfreeze, nfrdim, nenergy, nvcm, nuser;
3129 char *ptr1[MAXPTR], *ptr2[MAXPTR], *ptr3[MAXPTR];
3130 int i, j, k, restnm;
3132 gmx_bool bExcl, bTable, bSetTCpar, bAnneal, bRest;
3133 int nQMmethod, nQMbasis, nQMcharge, nQMmult, nbSH, nCASorb, nCASelec,
3134 nSAon, nSAoff, nSAsteps, nQMg, nbOPT, nbTS;
3135 char warn_buf[STRLEN];
3139 fprintf(stderr, "processing index file...\n");
3145 snew(grps->index, 1);
3147 atoms_all = gmx_mtop_global_atoms(mtop);
3148 analyse(&atoms_all, grps, &gnames, FALSE, TRUE);
3149 free_t_atoms(&atoms_all, FALSE);
3153 grps = init_index(ndx, &gnames);
3156 groups = &mtop->groups;
3157 natoms = mtop->natoms;
3158 symtab = &mtop->symtab;
3160 snew(groups->grpname, grps->nr+1);
3162 for (i = 0; (i < grps->nr); i++)
3164 groups->grpname[i] = put_symtab(symtab, gnames[i]);
3166 groups->grpname[i] = put_symtab(symtab, "rest");
3168 srenew(gnames, grps->nr+1);
3169 gnames[restnm] = *(groups->grpname[i]);
3170 groups->ngrpname = grps->nr+1;
3172 set_warning_line(wi, mdparin, -1);
3174 ntau_t = str_nelem(is->tau_t, MAXPTR, ptr1);
3175 nref_t = str_nelem(is->ref_t, MAXPTR, ptr2);
3176 ntcg = str_nelem(is->tcgrps, MAXPTR, ptr3);
3177 if ((ntau_t != ntcg) || (nref_t != ntcg))
3179 gmx_fatal(FARGS, "Invalid T coupling input: %d groups, %d ref-t values and "
3180 "%d tau-t values", ntcg, nref_t, ntau_t);
3183 bSetTCpar = (ir->etc || EI_SD(ir->eI) || ir->eI == eiBD || EI_TPI(ir->eI));
3184 do_numbering(natoms, groups, ntcg, ptr3, grps, gnames, egcTC,
3185 restnm, bSetTCpar ? egrptpALL : egrptpALL_GENREST, bVerbose, wi);
3186 nr = groups->grps[egcTC].nr;
3188 snew(ir->opts.nrdf, nr);
3189 snew(ir->opts.tau_t, nr);
3190 snew(ir->opts.ref_t, nr);
3191 if (ir->eI == eiBD && ir->bd_fric == 0)
3193 fprintf(stderr, "bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
3200 gmx_fatal(FARGS, "Not enough ref-t and tau-t values!");
3204 for (i = 0; (i < nr); i++)
3206 ir->opts.tau_t[i] = strtod(ptr1[i], NULL);
3207 if ((ir->eI == eiBD || ir->eI == eiSD2) && ir->opts.tau_t[i] <= 0)
3209 sprintf(warn_buf, "With integrator %s tau-t should be larger than 0", ei_names[ir->eI]);
3210 warning_error(wi, warn_buf);
3213 if (ir->etc != etcVRESCALE && ir->opts.tau_t[i] == 0)
3215 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.");
3218 if (ir->opts.tau_t[i] >= 0)
3220 tau_min = min(tau_min, ir->opts.tau_t[i]);
3223 if (ir->etc != etcNO && ir->nsttcouple == -1)
3225 ir->nsttcouple = ir_optimal_nsttcouple(ir);
3230 if ((ir->etc == etcNOSEHOOVER) && (ir->epc == epcBERENDSEN))
3232 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");
3234 if ((ir->epc == epcMTTK) && (ir->etc > etcNO))
3236 if (ir->nstpcouple != ir->nsttcouple)
3238 int mincouple = min(ir->nstpcouple, ir->nsttcouple);
3239 ir->nstpcouple = ir->nsttcouple = mincouple;
3240 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);
3241 warning_note(wi, warn_buf);
3245 /* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
3246 primarily for testing purposes, and does not work with temperature coupling other than 1 */
3248 if (ETC_ANDERSEN(ir->etc))
3250 if (ir->nsttcouple != 1)
3253 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");
3254 warning_note(wi, warn_buf);
3257 nstcmin = tcouple_min_integration_steps(ir->etc);
3260 if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin)
3262 sprintf(warn_buf, "For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
3263 ETCOUPLTYPE(ir->etc),
3265 ir->nsttcouple*ir->delta_t);
3266 warning(wi, warn_buf);
3269 for (i = 0; (i < nr); i++)
3271 ir->opts.ref_t[i] = strtod(ptr2[i], NULL);
3272 if (ir->opts.ref_t[i] < 0)
3274 gmx_fatal(FARGS, "ref-t for group %d negative", i);
3277 /* set the lambda mc temperature to the md integrator temperature (which should be defined
3278 if we are in this conditional) if mc_temp is negative */
3279 if (ir->expandedvals->mc_temp < 0)
3281 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */
3285 /* Simulated annealing for each group. There are nr groups */
3286 nSA = str_nelem(is->anneal, MAXPTR, ptr1);
3287 if (nSA == 1 && (ptr1[0][0] == 'n' || ptr1[0][0] == 'N'))
3291 if (nSA > 0 && nSA != nr)
3293 gmx_fatal(FARGS, "Not enough annealing values: %d (for %d groups)\n", nSA, nr);
3297 snew(ir->opts.annealing, nr);
3298 snew(ir->opts.anneal_npoints, nr);
3299 snew(ir->opts.anneal_time, nr);
3300 snew(ir->opts.anneal_temp, nr);
3301 for (i = 0; i < nr; i++)
3303 ir->opts.annealing[i] = eannNO;
3304 ir->opts.anneal_npoints[i] = 0;
3305 ir->opts.anneal_time[i] = NULL;
3306 ir->opts.anneal_temp[i] = NULL;
3311 for (i = 0; i < nr; i++)
3313 if (ptr1[i][0] == 'n' || ptr1[i][0] == 'N')
3315 ir->opts.annealing[i] = eannNO;
3317 else if (ptr1[i][0] == 's' || ptr1[i][0] == 'S')
3319 ir->opts.annealing[i] = eannSINGLE;
3322 else if (ptr1[i][0] == 'p' || ptr1[i][0] == 'P')
3324 ir->opts.annealing[i] = eannPERIODIC;
3330 /* Read the other fields too */
3331 nSA_points = str_nelem(is->anneal_npoints, MAXPTR, ptr1);
3332 if (nSA_points != nSA)
3334 gmx_fatal(FARGS, "Found %d annealing-npoints values for %d groups\n", nSA_points, nSA);
3336 for (k = 0, i = 0; i < nr; i++)
3338 ir->opts.anneal_npoints[i] = strtol(ptr1[i], NULL, 10);
3339 if (ir->opts.anneal_npoints[i] == 1)
3341 gmx_fatal(FARGS, "Please specify at least a start and an end point for annealing\n");
3343 snew(ir->opts.anneal_time[i], ir->opts.anneal_npoints[i]);
3344 snew(ir->opts.anneal_temp[i], ir->opts.anneal_npoints[i]);
3345 k += ir->opts.anneal_npoints[i];
3348 nSA_time = str_nelem(is->anneal_time, MAXPTR, ptr1);
3351 gmx_fatal(FARGS, "Found %d annealing-time values, wanter %d\n", nSA_time, k);
3353 nSA_temp = str_nelem(is->anneal_temp, MAXPTR, ptr2);
3356 gmx_fatal(FARGS, "Found %d annealing-temp values, wanted %d\n", nSA_temp, k);
3359 for (i = 0, k = 0; i < nr; i++)
3362 for (j = 0; j < ir->opts.anneal_npoints[i]; j++)
3364 ir->opts.anneal_time[i][j] = strtod(ptr1[k], NULL);
3365 ir->opts.anneal_temp[i][j] = strtod(ptr2[k], NULL);
3368 if (ir->opts.anneal_time[i][0] > (ir->init_t+GMX_REAL_EPS))
3370 gmx_fatal(FARGS, "First time point for annealing > init_t.\n");
3376 if (ir->opts.anneal_time[i][j] < ir->opts.anneal_time[i][j-1])
3378 gmx_fatal(FARGS, "Annealing timepoints out of order: t=%f comes after t=%f\n",
3379 ir->opts.anneal_time[i][j], ir->opts.anneal_time[i][j-1]);
3382 if (ir->opts.anneal_temp[i][j] < 0)
3384 gmx_fatal(FARGS, "Found negative temperature in annealing: %f\n", ir->opts.anneal_temp[i][j]);
3389 /* Print out some summary information, to make sure we got it right */
3390 for (i = 0, k = 0; i < nr; i++)
3392 if (ir->opts.annealing[i] != eannNO)
3394 j = groups->grps[egcTC].nm_ind[i];
3395 fprintf(stderr, "Simulated annealing for group %s: %s, %d timepoints\n",
3396 *(groups->grpname[j]), eann_names[ir->opts.annealing[i]],
3397 ir->opts.anneal_npoints[i]);
3398 fprintf(stderr, "Time (ps) Temperature (K)\n");
3399 /* All terms except the last one */
3400 for (j = 0; j < (ir->opts.anneal_npoints[i]-1); j++)
3402 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3405 /* Finally the last one */
3406 j = ir->opts.anneal_npoints[i]-1;
3407 if (ir->opts.annealing[i] == eannSINGLE)
3409 fprintf(stderr, "%9.1f- %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3413 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3414 if (fabs(ir->opts.anneal_temp[i][j]-ir->opts.anneal_temp[i][0]) > GMX_REAL_EPS)
3416 warning_note(wi, "There is a temperature jump when your annealing loops back.\n");
3425 if (ir->ePull != epullNO)
3427 make_pull_groups(ir->pull, is->pull_grp, grps, gnames);
3429 make_pull_coords(ir->pull);
3434 make_rotation_groups(ir->rot, is->rot_grp, grps, gnames);
3437 if (ir->eSwapCoords != eswapNO)
3439 make_swap_groups(ir->swap, swapgrp, splitgrp0, splitgrp1, solgrp, grps, gnames);
3442 /* Make indices for IMD session */
3445 make_IMD_group(ir->imd, is->imd_grp, grps, gnames);
3448 nacc = str_nelem(is->acc, MAXPTR, ptr1);
3449 nacg = str_nelem(is->accgrps, MAXPTR, ptr2);
3450 if (nacg*DIM != nacc)
3452 gmx_fatal(FARGS, "Invalid Acceleration input: %d groups and %d acc. values",
3455 do_numbering(natoms, groups, nacg, ptr2, grps, gnames, egcACC,
3456 restnm, egrptpALL_GENREST, bVerbose, wi);
3457 nr = groups->grps[egcACC].nr;
3458 snew(ir->opts.acc, nr);
3459 ir->opts.ngacc = nr;
3461 for (i = k = 0; (i < nacg); i++)
3463 for (j = 0; (j < DIM); j++, k++)
3465 ir->opts.acc[i][j] = strtod(ptr1[k], NULL);
3468 for (; (i < nr); i++)
3470 for (j = 0; (j < DIM); j++)
3472 ir->opts.acc[i][j] = 0;
3476 nfrdim = str_nelem(is->frdim, MAXPTR, ptr1);
3477 nfreeze = str_nelem(is->freeze, MAXPTR, ptr2);
3478 if (nfrdim != DIM*nfreeze)
3480 gmx_fatal(FARGS, "Invalid Freezing input: %d groups and %d freeze values",
3483 do_numbering(natoms, groups, nfreeze, ptr2, grps, gnames, egcFREEZE,
3484 restnm, egrptpALL_GENREST, bVerbose, wi);
3485 nr = groups->grps[egcFREEZE].nr;
3486 ir->opts.ngfrz = nr;
3487 snew(ir->opts.nFreeze, nr);
3488 for (i = k = 0; (i < nfreeze); i++)
3490 for (j = 0; (j < DIM); j++, k++)
3492 ir->opts.nFreeze[i][j] = (gmx_strncasecmp(ptr1[k], "Y", 1) == 0);
3493 if (!ir->opts.nFreeze[i][j])
3495 if (gmx_strncasecmp(ptr1[k], "N", 1) != 0)
3497 sprintf(warnbuf, "Please use Y(ES) or N(O) for freezedim only "
3498 "(not %s)", ptr1[k]);
3499 warning(wi, warn_buf);
3504 for (; (i < nr); i++)
3506 for (j = 0; (j < DIM); j++)
3508 ir->opts.nFreeze[i][j] = 0;
3512 nenergy = str_nelem(is->energy, MAXPTR, ptr1);
3513 do_numbering(natoms, groups, nenergy, ptr1, grps, gnames, egcENER,
3514 restnm, egrptpALL_GENREST, bVerbose, wi);
3515 add_wall_energrps(groups, ir->nwall, symtab);
3516 ir->opts.ngener = groups->grps[egcENER].nr;
3517 nvcm = str_nelem(is->vcm, MAXPTR, ptr1);
3519 do_numbering(natoms, groups, nvcm, ptr1, grps, gnames, egcVCM,
3520 restnm, nvcm == 0 ? egrptpALL_GENREST : egrptpPART, bVerbose, wi);
3523 warning(wi, "Some atoms are not part of any center of mass motion removal group.\n"
3524 "This may lead to artifacts.\n"
3525 "In most cases one should use one group for the whole system.");
3528 /* Now we have filled the freeze struct, so we can calculate NRDF */
3529 calc_nrdf(mtop, ir, gnames);
3535 /* Must check per group! */
3536 for (i = 0; (i < ir->opts.ngtc); i++)
3538 ntot += ir->opts.nrdf[i];
3540 if (ntot != (DIM*natoms))
3542 fac = sqrt(ntot/(DIM*natoms));
3545 fprintf(stderr, "Scaling velocities by a factor of %.3f to account for constraints\n"
3546 "and removal of center of mass motion\n", fac);
3548 for (i = 0; (i < natoms); i++)
3550 svmul(fac, v[i], v[i]);
3555 nuser = str_nelem(is->user1, MAXPTR, ptr1);
3556 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser1,
3557 restnm, egrptpALL_GENREST, bVerbose, wi);
3558 nuser = str_nelem(is->user2, MAXPTR, ptr1);
3559 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser2,
3560 restnm, egrptpALL_GENREST, bVerbose, wi);
3561 nuser = str_nelem(is->x_compressed_groups, MAXPTR, ptr1);
3562 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcCompressedX,
3563 restnm, egrptpONE, bVerbose, wi);
3564 nofg = str_nelem(is->orirefitgrp, MAXPTR, ptr1);
3565 do_numbering(natoms, groups, nofg, ptr1, grps, gnames, egcORFIT,
3566 restnm, egrptpALL_GENREST, bVerbose, wi);
3568 /* QMMM input processing */
3569 nQMg = str_nelem(is->QMMM, MAXPTR, ptr1);
3570 nQMmethod = str_nelem(is->QMmethod, MAXPTR, ptr2);
3571 nQMbasis = str_nelem(is->QMbasis, MAXPTR, ptr3);
3572 if ((nQMmethod != nQMg) || (nQMbasis != nQMg))
3574 gmx_fatal(FARGS, "Invalid QMMM input: %d groups %d basissets"
3575 " and %d methods\n", nQMg, nQMbasis, nQMmethod);
3577 /* group rest, if any, is always MM! */
3578 do_numbering(natoms, groups, nQMg, ptr1, grps, gnames, egcQMMM,
3579 restnm, egrptpALL_GENREST, bVerbose, wi);
3580 nr = nQMg; /*atoms->grps[egcQMMM].nr;*/
3581 ir->opts.ngQM = nQMg;
3582 snew(ir->opts.QMmethod, nr);
3583 snew(ir->opts.QMbasis, nr);
3584 for (i = 0; i < nr; i++)
3586 /* input consists of strings: RHF CASSCF PM3 .. These need to be
3587 * converted to the corresponding enum in names.c
3589 ir->opts.QMmethod[i] = search_QMstring(ptr2[i], eQMmethodNR,
3591 ir->opts.QMbasis[i] = search_QMstring(ptr3[i], eQMbasisNR,
3595 nQMmult = str_nelem(is->QMmult, MAXPTR, ptr1);
3596 nQMcharge = str_nelem(is->QMcharge, MAXPTR, ptr2);
3597 nbSH = str_nelem(is->bSH, MAXPTR, ptr3);
3598 snew(ir->opts.QMmult, nr);
3599 snew(ir->opts.QMcharge, nr);
3600 snew(ir->opts.bSH, nr);
3602 for (i = 0; i < nr; i++)
3604 ir->opts.QMmult[i] = strtol(ptr1[i], NULL, 10);
3605 ir->opts.QMcharge[i] = strtol(ptr2[i], NULL, 10);
3606 ir->opts.bSH[i] = (gmx_strncasecmp(ptr3[i], "Y", 1) == 0);
3609 nCASelec = str_nelem(is->CASelectrons, MAXPTR, ptr1);
3610 nCASorb = str_nelem(is->CASorbitals, MAXPTR, ptr2);
3611 snew(ir->opts.CASelectrons, nr);
3612 snew(ir->opts.CASorbitals, nr);
3613 for (i = 0; i < nr; i++)
3615 ir->opts.CASelectrons[i] = strtol(ptr1[i], NULL, 10);
3616 ir->opts.CASorbitals[i] = strtol(ptr2[i], NULL, 10);
3618 /* special optimization options */
3620 nbOPT = str_nelem(is->bOPT, MAXPTR, ptr1);
3621 nbTS = str_nelem(is->bTS, MAXPTR, ptr2);
3622 snew(ir->opts.bOPT, nr);
3623 snew(ir->opts.bTS, nr);
3624 for (i = 0; i < nr; i++)
3626 ir->opts.bOPT[i] = (gmx_strncasecmp(ptr1[i], "Y", 1) == 0);
3627 ir->opts.bTS[i] = (gmx_strncasecmp(ptr2[i], "Y", 1) == 0);
3629 nSAon = str_nelem(is->SAon, MAXPTR, ptr1);
3630 nSAoff = str_nelem(is->SAoff, MAXPTR, ptr2);
3631 nSAsteps = str_nelem(is->SAsteps, MAXPTR, ptr3);
3632 snew(ir->opts.SAon, nr);
3633 snew(ir->opts.SAoff, nr);
3634 snew(ir->opts.SAsteps, nr);
3636 for (i = 0; i < nr; i++)
3638 ir->opts.SAon[i] = strtod(ptr1[i], NULL);
3639 ir->opts.SAoff[i] = strtod(ptr2[i], NULL);
3640 ir->opts.SAsteps[i] = strtol(ptr3[i], NULL, 10);
3642 /* end of QMMM input */
3646 for (i = 0; (i < egcNR); i++)
3648 fprintf(stderr, "%-16s has %d element(s):", gtypes[i], groups->grps[i].nr);
3649 for (j = 0; (j < groups->grps[i].nr); j++)
3651 fprintf(stderr, " %s", *(groups->grpname[groups->grps[i].nm_ind[j]]));
3653 fprintf(stderr, "\n");
3657 nr = groups->grps[egcENER].nr;
3658 snew(ir->opts.egp_flags, nr*nr);
3660 bExcl = do_egp_flag(ir, groups, "energygrp-excl", is->egpexcl, EGP_EXCL);
3661 if (bExcl && ir->cutoff_scheme == ecutsVERLET)
3663 warning_error(wi, "Energy group exclusions are not (yet) implemented for the Verlet scheme");
3665 if (bExcl && EEL_FULL(ir->coulombtype))
3667 warning(wi, "Can not exclude the lattice Coulomb energy between energy groups");
3670 bTable = do_egp_flag(ir, groups, "energygrp-table", is->egptable, EGP_TABLE);
3671 if (bTable && !(ir->vdwtype == evdwUSER) &&
3672 !(ir->coulombtype == eelUSER) && !(ir->coulombtype == eelPMEUSER) &&
3673 !(ir->coulombtype == eelPMEUSERSWITCH))
3675 gmx_fatal(FARGS, "Can only have energy group pair tables in combination with user tables for VdW and/or Coulomb");
3678 decode_cos(is->efield_x, &(ir->ex[XX]));
3679 decode_cos(is->efield_xt, &(ir->et[XX]));
3680 decode_cos(is->efield_y, &(ir->ex[YY]));
3681 decode_cos(is->efield_yt, &(ir->et[YY]));
3682 decode_cos(is->efield_z, &(ir->ex[ZZ]));
3683 decode_cos(is->efield_zt, &(ir->et[ZZ]));
3687 do_adress_index(ir->adress, groups, gnames, &(ir->opts), wi);
3690 for (i = 0; (i < grps->nr); i++)
3702 static void check_disre(gmx_mtop_t *mtop)
3704 gmx_ffparams_t *ffparams;
3705 t_functype *functype;
3707 int i, ndouble, ftype;
3708 int label, old_label;
3710 if (gmx_mtop_ftype_count(mtop, F_DISRES) > 0)
3712 ffparams = &mtop->ffparams;
3713 functype = ffparams->functype;
3714 ip = ffparams->iparams;
3717 for (i = 0; i < ffparams->ntypes; i++)
3719 ftype = functype[i];
3720 if (ftype == F_DISRES)
3722 label = ip[i].disres.label;
3723 if (label == old_label)
3725 fprintf(stderr, "Distance restraint index %d occurs twice\n", label);
3733 gmx_fatal(FARGS, "Found %d double distance restraint indices,\n"
3734 "probably the parameters for multiple pairs in one restraint "
3735 "are not identical\n", ndouble);
3740 static gmx_bool absolute_reference(t_inputrec *ir, gmx_mtop_t *sys,
3741 gmx_bool posres_only,
3745 gmx_mtop_ilistloop_t iloop;
3755 for (d = 0; d < DIM; d++)
3757 AbsRef[d] = (d < ndof_com(ir) ? 0 : 1);
3759 /* Check for freeze groups */
3760 for (g = 0; g < ir->opts.ngfrz; g++)
3762 for (d = 0; d < DIM; d++)
3764 if (ir->opts.nFreeze[g][d] != 0)
3772 /* Check for position restraints */
3773 iloop = gmx_mtop_ilistloop_init(sys);
3774 while (gmx_mtop_ilistloop_next(iloop, &ilist, &nmol))
3777 (AbsRef[XX] == 0 || AbsRef[YY] == 0 || AbsRef[ZZ] == 0))
3779 for (i = 0; i < ilist[F_POSRES].nr; i += 2)
3781 pr = &sys->ffparams.iparams[ilist[F_POSRES].iatoms[i]];
3782 for (d = 0; d < DIM; d++)
3784 if (pr->posres.fcA[d] != 0)
3790 for (i = 0; i < ilist[F_FBPOSRES].nr; i += 2)
3792 /* Check for flat-bottom posres */
3793 pr = &sys->ffparams.iparams[ilist[F_FBPOSRES].iatoms[i]];
3794 if (pr->fbposres.k != 0)
3796 switch (pr->fbposres.geom)
3798 case efbposresSPHERE:
3799 AbsRef[XX] = AbsRef[YY] = AbsRef[ZZ] = 1;
3801 case efbposresCYLINDER:
3802 AbsRef[XX] = AbsRef[YY] = 1;
3804 case efbposresX: /* d=XX */
3805 case efbposresY: /* d=YY */
3806 case efbposresZ: /* d=ZZ */
3807 d = pr->fbposres.geom - efbposresX;
3811 gmx_fatal(FARGS, " Invalid geometry for flat-bottom position restraint.\n"
3812 "Expected nr between 1 and %d. Found %d\n", efbposresNR-1,
3820 return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
3824 check_combination_rule_differences(const gmx_mtop_t *mtop, int state,
3825 gmx_bool *bC6ParametersWorkWithGeometricRules,
3826 gmx_bool *bC6ParametersWorkWithLBRules,
3827 gmx_bool *bLBRulesPossible)
3829 int ntypes, tpi, tpj, thisLBdiff, thisgeomdiff;
3832 double geometricdiff, LBdiff;
3833 double c6i, c6j, c12i, c12j;
3834 double c6, c6_geometric, c6_LB;
3835 double sigmai, sigmaj, epsi, epsj;
3836 gmx_bool bCanDoLBRules, bCanDoGeometricRules;
3839 /* A tolerance of 1e-5 seems reasonable for (possibly hand-typed)
3840 * force-field floating point parameters.
3843 ptr = getenv("GMX_LJCOMB_TOL");
3848 sscanf(ptr, "%lf", &dbl);
3852 *bC6ParametersWorkWithLBRules = TRUE;
3853 *bC6ParametersWorkWithGeometricRules = TRUE;
3854 bCanDoLBRules = TRUE;
3855 bCanDoGeometricRules = TRUE;
3856 ntypes = mtop->ffparams.atnr;
3857 snew(typecount, ntypes);
3858 gmx_mtop_count_atomtypes(mtop, state, typecount);
3859 geometricdiff = LBdiff = 0.0;
3860 *bLBRulesPossible = TRUE;
3861 for (tpi = 0; tpi < ntypes; ++tpi)
3863 c6i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c6;
3864 c12i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c12;
3865 for (tpj = tpi; tpj < ntypes; ++tpj)
3867 c6j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c6;
3868 c12j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c12;
3869 c6 = mtop->ffparams.iparams[ntypes * tpi + tpj].lj.c6;
3870 c6_geometric = sqrt(c6i * c6j);
3871 if (!gmx_numzero(c6_geometric))
3873 if (!gmx_numzero(c12i) && !gmx_numzero(c12j))
3875 sigmai = pow(c12i / c6i, 1.0/6.0);
3876 sigmaj = pow(c12j / c6j, 1.0/6.0);
3877 epsi = c6i * c6i /(4.0 * c12i);
3878 epsj = c6j * c6j /(4.0 * c12j);
3879 c6_LB = 4.0 * pow(epsi * epsj, 1.0/2.0) * pow(0.5 * (sigmai + sigmaj), 6);
3883 *bLBRulesPossible = FALSE;
3884 c6_LB = c6_geometric;
3886 bCanDoLBRules = gmx_within_tol(c6_LB, c6, tol);
3889 if (FALSE == bCanDoLBRules)
3891 *bC6ParametersWorkWithLBRules = FALSE;
3894 bCanDoGeometricRules = gmx_within_tol(c6_geometric, c6, tol);
3896 if (FALSE == bCanDoGeometricRules)
3898 *bC6ParametersWorkWithGeometricRules = FALSE;
3906 check_combination_rules(const t_inputrec *ir, const gmx_mtop_t *mtop,
3910 gmx_bool bLBRulesPossible, bC6ParametersWorkWithGeometricRules, bC6ParametersWorkWithLBRules;
3912 check_combination_rule_differences(mtop, 0,
3913 &bC6ParametersWorkWithGeometricRules,
3914 &bC6ParametersWorkWithLBRules,
3916 if (ir->ljpme_combination_rule == eljpmeLB)
3918 if (FALSE == bC6ParametersWorkWithLBRules || FALSE == bLBRulesPossible)
3920 warning(wi, "You are using arithmetic-geometric combination rules "
3921 "in LJ-PME, but your non-bonded C6 parameters do not "
3922 "follow these rules.");
3927 if (FALSE == bC6ParametersWorkWithGeometricRules)
3929 if (ir->eDispCorr != edispcNO)
3931 warning_note(wi, "You are using geometric combination rules in "
3932 "LJ-PME, but your non-bonded C6 parameters do "
3933 "not follow these rules. "
3934 "This will introduce very small errors in the forces and energies in "
3935 "your simulations. Dispersion correction will correct total energy "
3936 "and/or pressure for isotropic systems, but not forces or surface tensions.");
3940 warning_note(wi, "You are using geometric combination rules in "
3941 "LJ-PME, but your non-bonded C6 parameters do "
3942 "not follow these rules. "
3943 "This will introduce very small errors in the forces and energies in "
3944 "your simulations. If your system is homogeneous, consider using dispersion correction "
3945 "for the total energy and pressure.");
3951 void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
3955 int i, m, c, nmol, npct;
3956 gmx_bool bCharge, bAcc;
3957 real gdt_max, *mgrp, mt;
3959 gmx_mtop_atomloop_block_t aloopb;
3960 gmx_mtop_atomloop_all_t aloop;
3963 char warn_buf[STRLEN];
3965 set_warning_line(wi, mdparin, -1);
3967 if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD &&
3968 ir->comm_mode == ecmNO &&
3969 !(absolute_reference(ir, sys, FALSE, AbsRef) || ir->nsteps <= 10) &&
3970 !ETC_ANDERSEN(ir->etc))
3972 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");
3975 /* Check for pressure coupling with absolute position restraints */
3976 if (ir->epc != epcNO && ir->refcoord_scaling == erscNO)
3978 absolute_reference(ir, sys, TRUE, AbsRef);
3980 for (m = 0; m < DIM; m++)
3982 if (AbsRef[m] && norm2(ir->compress[m]) > 0)
3984 warning(wi, "You are using pressure coupling with absolute position restraints, this will give artifacts. Use the refcoord_scaling option.");
3992 aloopb = gmx_mtop_atomloop_block_init(sys);
3993 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
3995 if (atom->q != 0 || atom->qB != 0)
4003 if (EEL_FULL(ir->coulombtype))
4006 "You are using full electrostatics treatment %s for a system without charges.\n"
4007 "This costs a lot of performance for just processing zeros, consider using %s instead.\n",
4008 EELTYPE(ir->coulombtype), EELTYPE(eelCUT));
4009 warning(wi, err_buf);
4014 if (ir->coulombtype == eelCUT && ir->rcoulomb > 0 && !ir->implicit_solvent)
4017 "You are using a plain Coulomb cut-off, which might produce artifacts.\n"
4018 "You might want to consider using %s electrostatics.\n",
4020 warning_note(wi, err_buf);
4024 /* Check if combination rules used in LJ-PME are the same as in the force field */
4025 if (EVDW_PME(ir->vdwtype))
4027 check_combination_rules(ir, sys, wi);
4030 /* Generalized reaction field */
4031 if (ir->opts.ngtc == 0)
4033 sprintf(err_buf, "No temperature coupling while using coulombtype %s",
4035 CHECK(ir->coulombtype == eelGRF);
4039 sprintf(err_buf, "When using coulombtype = %s"
4040 " ref-t for temperature coupling should be > 0",
4042 CHECK((ir->coulombtype == eelGRF) && (ir->opts.ref_t[0] <= 0));
4045 if (ir->eI == eiSD1 &&
4046 (gmx_mtop_ftype_count(sys, F_CONSTR) > 0 ||
4047 gmx_mtop_ftype_count(sys, F_SETTLE) > 0))
4049 sprintf(warn_buf, "With constraints integrator %s is less accurate, consider using %s instead", ei_names[ir->eI], ei_names[eiSD2]);
4050 warning_note(wi, warn_buf);
4054 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4056 for (m = 0; (m < DIM); m++)
4058 if (fabs(ir->opts.acc[i][m]) > 1e-6)
4067 snew(mgrp, sys->groups.grps[egcACC].nr);
4068 aloop = gmx_mtop_atomloop_all_init(sys);
4069 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
4071 mgrp[ggrpnr(&sys->groups, egcACC, i)] += atom->m;
4074 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4076 for (m = 0; (m < DIM); m++)
4078 acc[m] += ir->opts.acc[i][m]*mgrp[i];
4082 for (m = 0; (m < DIM); m++)
4084 if (fabs(acc[m]) > 1e-6)
4086 const char *dim[DIM] = { "X", "Y", "Z" };
4088 "Net Acceleration in %s direction, will %s be corrected\n",
4089 dim[m], ir->nstcomm != 0 ? "" : "not");
4090 if (ir->nstcomm != 0 && m < ndof_com(ir))
4093 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4095 ir->opts.acc[i][m] -= acc[m];
4103 if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0 &&
4104 !gmx_within_tol(sys->ffparams.reppow, 12.0, 10*GMX_DOUBLE_EPS))
4106 gmx_fatal(FARGS, "Soft-core interactions are only supported with VdW repulsion power 12");
4109 if (ir->ePull != epullNO)
4111 gmx_bool bPullAbsoluteRef;
4113 bPullAbsoluteRef = FALSE;
4114 for (i = 0; i < ir->pull->ncoord; i++)
4116 bPullAbsoluteRef = bPullAbsoluteRef ||
4117 ir->pull->coord[i].group[0] == 0 ||
4118 ir->pull->coord[i].group[1] == 0;
4120 if (bPullAbsoluteRef)
4122 absolute_reference(ir, sys, FALSE, AbsRef);
4123 for (m = 0; m < DIM; m++)
4125 if (ir->pull->dim[m] && !AbsRef[m])
4127 warning(wi, "You are using an absolute reference for pulling, but the rest of the system does not have an absolute reference. This will lead to artifacts.");
4133 if (ir->pull->eGeom == epullgDIRPBC)
4135 for (i = 0; i < 3; i++)
4137 for (m = 0; m <= i; m++)
4139 if ((ir->epc != epcNO && ir->compress[i][m] != 0) ||
4140 ir->deform[i][m] != 0)
4142 for (c = 0; c < ir->pull->ncoord; c++)
4144 if (ir->pull->coord[c].vec[m] != 0)
4146 gmx_fatal(FARGS, "Can not have dynamic box while using pull geometry '%s' (dim %c)", EPULLGEOM(ir->pull->eGeom), 'x'+m);
4158 void double_check(t_inputrec *ir, matrix box, gmx_bool bConstr, warninp_t wi)
4162 char warn_buf[STRLEN];
4165 ptr = check_box(ir->ePBC, box);
4168 warning_error(wi, ptr);
4171 if (bConstr && ir->eConstrAlg == econtSHAKE)
4173 if (ir->shake_tol <= 0.0)
4175 sprintf(warn_buf, "ERROR: shake-tol must be > 0 instead of %g\n",
4177 warning_error(wi, warn_buf);
4180 if (IR_TWINRANGE(*ir) && ir->nstlist > 1)
4182 sprintf(warn_buf, "With twin-range cut-off's and SHAKE the virial and the pressure are incorrect.");
4183 if (ir->epc == epcNO)
4185 warning(wi, warn_buf);
4189 warning_error(wi, warn_buf);
4194 if ( (ir->eConstrAlg == econtLINCS) && bConstr)
4196 /* If we have Lincs constraints: */
4197 if (ir->eI == eiMD && ir->etc == etcNO &&
4198 ir->eConstrAlg == econtLINCS && ir->nLincsIter == 1)
4200 sprintf(warn_buf, "For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
4201 warning_note(wi, warn_buf);
4204 if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder < 8))
4206 sprintf(warn_buf, "For accurate %s with LINCS constraints, lincs-order should be 8 or more.", ei_names[ir->eI]);
4207 warning_note(wi, warn_buf);
4209 if (ir->epc == epcMTTK)
4211 warning_error(wi, "MTTK not compatible with lincs -- use shake instead.");
4215 if (bConstr && ir->epc == epcMTTK)
4217 warning_note(wi, "MTTK with constraints is deprecated, and will be removed in GROMACS 5.1");
4220 if (ir->LincsWarnAngle > 90.0)
4222 sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");
4223 warning(wi, warn_buf);
4224 ir->LincsWarnAngle = 90.0;
4227 if (ir->ePBC != epbcNONE)
4229 if (ir->nstlist == 0)
4231 warning(wi, "With nstlist=0 atoms are only put into the box at step 0, therefore drifting atoms might cause the simulation to crash.");
4233 bTWIN = (ir->rlistlong > ir->rlist);
4234 if (ir->ns_type == ensGRID)
4236 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
4238 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",
4239 bTWIN ? (ir->rcoulomb == ir->rlistlong ? "rcoulomb" : "rvdw") : "rlist");
4240 warning_error(wi, warn_buf);
4245 min_size = min(box[XX][XX], min(box[YY][YY], box[ZZ][ZZ]));
4246 if (2*ir->rlistlong >= min_size)
4248 sprintf(warn_buf, "ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist.");
4249 warning_error(wi, warn_buf);
4252 fprintf(stderr, "Grid search might allow larger cut-off's than simple search with triclinic boxes.");
4259 void check_chargegroup_radii(const gmx_mtop_t *mtop, const t_inputrec *ir,
4263 real rvdw1, rvdw2, rcoul1, rcoul2;
4264 char warn_buf[STRLEN];
4266 calc_chargegroup_radii(mtop, x, &rvdw1, &rvdw2, &rcoul1, &rcoul2);
4270 printf("Largest charge group radii for Van der Waals: %5.3f, %5.3f nm\n",
4275 printf("Largest charge group radii for Coulomb: %5.3f, %5.3f nm\n",
4281 if (rvdw1 + rvdw2 > ir->rlist ||
4282 rcoul1 + rcoul2 > ir->rlist)
4285 "The sum of the two largest charge group radii (%f) "
4286 "is larger than rlist (%f)\n",
4287 max(rvdw1+rvdw2, rcoul1+rcoul2), ir->rlist);
4288 warning(wi, warn_buf);
4292 /* Here we do not use the zero at cut-off macro,
4293 * since user defined interactions might purposely
4294 * not be zero at the cut-off.
4296 if (ir_vdw_is_zero_at_cutoff(ir) &&
4297 rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw)
4299 sprintf(warn_buf, "The sum of the two largest charge group "
4300 "radii (%f) is larger than %s (%f) - rvdw (%f).\n"
4301 "With exact cut-offs, better performance can be "
4302 "obtained with cutoff-scheme = %s, because it "
4303 "does not use charge groups at all.",
4305 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4306 ir->rlistlong, ir->rvdw,
4307 ecutscheme_names[ecutsVERLET]);
4310 warning(wi, warn_buf);
4314 warning_note(wi, warn_buf);
4317 if (ir_coulomb_is_zero_at_cutoff(ir) &&
4318 rcoul1 + rcoul2 > ir->rlistlong - ir->rcoulomb)
4320 sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than %s (%f) - rcoulomb (%f).\n"
4321 "With exact cut-offs, better performance can be obtained with cutoff-scheme = %s, because it does not use charge groups at all.",
4323 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4324 ir->rlistlong, ir->rcoulomb,
4325 ecutscheme_names[ecutsVERLET]);
4328 warning(wi, warn_buf);
4332 warning_note(wi, warn_buf);