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44 #include "gromacs/math/units.h"
47 #include "gromacs/topology/index.h"
48 #include "gromacs/utility/cstringutil.h"
54 #include "gromacs/math/vec.h"
55 #include "gromacs/pbcutil/pbc.h"
56 #include "gromacs/topology/mtop_util.h"
57 #include "chargegroup.h"
59 #include "calc_verletbuf.h"
61 #include "gromacs/topology/block.h"
62 #include "gromacs/topology/symtab.h"
63 #include "gromacs/utility/fatalerror.h"
64 #include "gromacs/utility/smalloc.h"
69 /* Resource parameters
70 * Do not change any of these until you read the instruction
71 * in readinp.h. Some cpp's do not take spaces after the backslash
72 * (like the c-shell), which will give you a very weird compiler
76 typedef struct t_inputrec_strings
78 char tcgrps[STRLEN], tau_t[STRLEN], ref_t[STRLEN],
79 acc[STRLEN], accgrps[STRLEN], freeze[STRLEN], frdim[STRLEN],
80 energy[STRLEN], user1[STRLEN], user2[STRLEN], vcm[STRLEN], x_compressed_groups[STRLEN],
81 couple_moltype[STRLEN], orirefitgrp[STRLEN], egptable[STRLEN], egpexcl[STRLEN],
82 wall_atomtype[STRLEN], wall_density[STRLEN], deform[STRLEN], QMMM[STRLEN],
84 char fep_lambda[efptNR][STRLEN];
85 char lambda_weights[STRLEN];
88 char anneal[STRLEN], anneal_npoints[STRLEN],
89 anneal_time[STRLEN], anneal_temp[STRLEN];
90 char QMmethod[STRLEN], QMbasis[STRLEN], QMcharge[STRLEN], QMmult[STRLEN],
91 bSH[STRLEN], CASorbitals[STRLEN], CASelectrons[STRLEN], SAon[STRLEN],
92 SAoff[STRLEN], SAsteps[STRLEN], bTS[STRLEN], bOPT[STRLEN];
93 char efield_x[STRLEN], efield_xt[STRLEN], efield_y[STRLEN],
94 efield_yt[STRLEN], efield_z[STRLEN], efield_zt[STRLEN];
96 } gmx_inputrec_strings;
98 static gmx_inputrec_strings *is = NULL;
100 void init_inputrec_strings()
104 gmx_incons("Attempted to call init_inputrec_strings before calling done_inputrec_strings. Only one inputrec (i.e. .mdp file) can be parsed at a time.");
109 void done_inputrec_strings()
115 static char swapgrp[STRLEN], splitgrp0[STRLEN], splitgrp1[STRLEN], solgrp[STRLEN];
118 egrptpALL, /* All particles have to be a member of a group. */
119 egrptpALL_GENREST, /* A rest group with name is generated for particles *
120 * that are not part of any group. */
121 egrptpPART, /* As egrptpALL_GENREST, but no name is generated *
122 * for the rest group. */
123 egrptpONE /* Merge all selected groups into one group, *
124 * make a rest group for the remaining particles. */
127 static const char *constraints[eshNR+1] = {
128 "none", "h-bonds", "all-bonds", "h-angles", "all-angles", NULL
131 static const char *couple_lam[ecouplamNR+1] = {
132 "vdw-q", "vdw", "q", "none", NULL
135 void init_ir(t_inputrec *ir, t_gromppopts *opts)
137 snew(opts->include, STRLEN);
138 snew(opts->define, STRLEN);
139 snew(ir->fepvals, 1);
140 snew(ir->expandedvals, 1);
141 snew(ir->simtempvals, 1);
144 static void GetSimTemps(int ntemps, t_simtemp *simtemp, double *temperature_lambdas)
149 for (i = 0; i < ntemps; i++)
151 /* simple linear scaling -- allows more control */
152 if (simtemp->eSimTempScale == esimtempLINEAR)
154 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*temperature_lambdas[i];
156 else if (simtemp->eSimTempScale == esimtempGEOMETRIC) /* should give roughly equal acceptance for constant heat capacity . . . */
158 simtemp->temperatures[i] = simtemp->simtemp_low * pow(simtemp->simtemp_high/simtemp->simtemp_low, (1.0*i)/(ntemps-1));
160 else if (simtemp->eSimTempScale == esimtempEXPONENTIAL)
162 simtemp->temperatures[i] = simtemp->simtemp_low + (simtemp->simtemp_high-simtemp->simtemp_low)*((exp(temperature_lambdas[i])-1)/(exp(1.0)-1));
167 sprintf(errorstr, "eSimTempScale=%d not defined", simtemp->eSimTempScale);
168 gmx_fatal(FARGS, errorstr);
175 static void _low_check(gmx_bool b, char *s, warninp_t wi)
179 warning_error(wi, s);
183 static void check_nst(const char *desc_nst, int nst,
184 const char *desc_p, int *p,
189 if (*p > 0 && *p % nst != 0)
191 /* Round up to the next multiple of nst */
192 *p = ((*p)/nst + 1)*nst;
193 sprintf(buf, "%s should be a multiple of %s, changing %s to %d\n",
194 desc_p, desc_nst, desc_p, *p);
199 static gmx_bool ir_NVE(const t_inputrec *ir)
201 return ((ir->eI == eiMD || EI_VV(ir->eI)) && ir->etc == etcNO);
204 static int lcd(int n1, int n2)
209 for (i = 2; (i <= n1 && i <= n2); i++)
211 if (n1 % i == 0 && n2 % i == 0)
220 static void process_interaction_modifier(const t_inputrec *ir, int *eintmod)
222 if (*eintmod == eintmodPOTSHIFT_VERLET)
224 if (ir->cutoff_scheme == ecutsVERLET)
226 *eintmod = eintmodPOTSHIFT;
230 *eintmod = eintmodNONE;
235 void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
237 /* Check internal consistency.
238 * NOTE: index groups are not set here yet, don't check things
239 * like temperature coupling group options here, but in triple_check
242 /* Strange macro: first one fills the err_buf, and then one can check
243 * the condition, which will print the message and increase the error
246 #define CHECK(b) _low_check(b, err_buf, wi)
247 char err_buf[256], warn_buf[STRLEN];
253 t_lambda *fep = ir->fepvals;
254 t_expanded *expand = ir->expandedvals;
256 set_warning_line(wi, mdparin, -1);
258 /* BASIC CUT-OFF STUFF */
259 if (ir->rcoulomb < 0)
261 warning_error(wi, "rcoulomb should be >= 0");
265 warning_error(wi, "rvdw should be >= 0");
268 !(ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0))
270 warning_error(wi, "rlist should be >= 0");
273 process_interaction_modifier(ir, &ir->coulomb_modifier);
274 process_interaction_modifier(ir, &ir->vdw_modifier);
276 if (ir->cutoff_scheme == ecutsGROUP)
279 "The group cutoff scheme is deprecated in Gromacs 5.0 and will be removed in a future "
280 "release when all interaction forms are supported for the verlet scheme. The verlet "
281 "scheme already scales better, and it is compatible with GPUs and other accelerators.");
283 /* BASIC CUT-OFF STUFF */
284 if (ir->rlist == 0 ||
285 !((ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > ir->rlist) ||
286 (ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > ir->rlist)))
288 /* No switched potential and/or no twin-range:
289 * we can set the long-range cut-off to the maximum of the other cut-offs.
291 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
293 else if (ir->rlistlong < 0)
295 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
296 sprintf(warn_buf, "rlistlong was not set, setting it to %g (no buffer)",
298 warning(wi, warn_buf);
300 if (ir->rlistlong == 0 && ir->ePBC != epbcNONE)
302 warning_error(wi, "Can not have an infinite cut-off with PBC");
304 if (ir->rlistlong > 0 && (ir->rlist == 0 || ir->rlistlong < ir->rlist))
306 warning_error(wi, "rlistlong can not be shorter than rlist");
308 if (IR_TWINRANGE(*ir) && ir->nstlist <= 0)
310 warning_error(wi, "Can not have nstlist<=0 with twin-range interactions");
314 if (ir->rlistlong == ir->rlist)
318 else if (ir->rlistlong > ir->rlist && ir->nstcalclr == 0)
320 warning_error(wi, "With different cutoffs for electrostatics and VdW, nstcalclr must be -1 or a positive number");
323 if (ir->cutoff_scheme == ecutsVERLET)
327 /* Normal Verlet type neighbor-list, currently only limited feature support */
328 if (inputrec2nboundeddim(ir) < 3)
330 warning_error(wi, "With Verlet lists only full pbc or pbc=xy with walls is supported");
332 if (ir->rcoulomb != ir->rvdw)
334 warning_error(wi, "With Verlet lists rcoulomb!=rvdw is not supported");
336 if (ir->vdwtype == evdwSHIFT || ir->vdwtype == evdwSWITCH)
338 if (ir->vdw_modifier == eintmodNONE ||
339 ir->vdw_modifier == eintmodPOTSHIFT)
341 ir->vdw_modifier = (ir->vdwtype == evdwSHIFT ? eintmodFORCESWITCH : eintmodPOTSWITCH);
343 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]);
344 warning_note(wi, warn_buf);
346 ir->vdwtype = evdwCUT;
350 sprintf(warn_buf, "Unsupported combination of vdwtype=%s and vdw_modifier=%s", evdw_names[ir->vdwtype], eintmod_names[ir->vdw_modifier]);
351 warning_error(wi, warn_buf);
355 if (!(ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME))
357 warning_error(wi, "With Verlet lists only cut-off and PME LJ interactions are supported");
359 if (!(ir->coulombtype == eelCUT ||
360 (EEL_RF(ir->coulombtype) && ir->coulombtype != eelRF_NEC) ||
361 EEL_PME(ir->coulombtype) || ir->coulombtype == eelEWALD))
363 warning_error(wi, "With Verlet lists only cut-off, reaction-field, PME and Ewald electrostatics are supported");
365 if (!(ir->coulomb_modifier == eintmodNONE ||
366 ir->coulomb_modifier == eintmodPOTSHIFT))
368 sprintf(warn_buf, "coulomb_modifier=%s is not supported with the Verlet cut-off scheme", eintmod_names[ir->coulomb_modifier]);
369 warning_error(wi, warn_buf);
372 if (ir->nstlist <= 0)
374 warning_error(wi, "With Verlet lists nstlist should be larger than 0");
377 if (ir->nstlist < 10)
379 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.");
382 rc_max = max(ir->rvdw, ir->rcoulomb);
384 if (ir->verletbuf_tol <= 0)
386 if (ir->verletbuf_tol == 0)
388 warning_error(wi, "Can not have Verlet buffer tolerance of exactly 0");
391 if (ir->rlist < rc_max)
393 warning_error(wi, "With verlet lists rlist can not be smaller than rvdw or rcoulomb");
396 if (ir->rlist == rc_max && ir->nstlist > 1)
398 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.");
403 if (ir->rlist > rc_max)
405 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.");
408 if (ir->nstlist == 1)
410 /* No buffer required */
415 if (EI_DYNAMICS(ir->eI))
417 if (inputrec2nboundeddim(ir) < 3)
419 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.");
421 /* Set rlist temporarily so we can continue processing */
426 /* Set the buffer to 5% of the cut-off */
427 ir->rlist = (1.0 + verlet_buffer_ratio_nodynamics)*rc_max;
432 /* No twin-range calculations with Verlet lists */
433 ir->rlistlong = ir->rlist;
436 if (ir->nstcalclr == -1)
438 /* if rlist=rlistlong, this will later be changed to nstcalclr=0 */
439 ir->nstcalclr = ir->nstlist;
441 else if (ir->nstcalclr > 0)
443 if (ir->nstlist > 0 && (ir->nstlist % ir->nstcalclr != 0))
445 warning_error(wi, "nstlist must be evenly divisible by nstcalclr. Use nstcalclr = -1 to automatically follow nstlist");
448 else if (ir->nstcalclr < -1)
450 warning_error(wi, "nstcalclr must be a positive number (divisor of nstcalclr), or -1 to follow nstlist.");
453 if (EEL_PME(ir->coulombtype) && ir->rcoulomb > ir->rvdw && ir->nstcalclr > 1)
455 warning_error(wi, "When used with PME, the long-range component of twin-range interactions must be updated every step (nstcalclr)");
458 /* GENERAL INTEGRATOR STUFF */
459 if (!(ir->eI == eiMD || EI_VV(ir->eI)))
463 if (ir->eI == eiVVAK)
465 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]);
466 warning_note(wi, warn_buf);
468 if (!EI_DYNAMICS(ir->eI))
472 if (EI_DYNAMICS(ir->eI))
474 if (ir->nstcalcenergy < 0)
476 ir->nstcalcenergy = ir_optimal_nstcalcenergy(ir);
477 if (ir->nstenergy != 0 && ir->nstenergy < ir->nstcalcenergy)
479 /* nstcalcenergy larger than nstener does not make sense.
480 * We ideally want nstcalcenergy=nstener.
484 ir->nstcalcenergy = lcd(ir->nstenergy, ir->nstlist);
488 ir->nstcalcenergy = ir->nstenergy;
492 else if ( (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy) ||
493 (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
494 (ir->nstcalcenergy > ir->fepvals->nstdhdl) ) )
497 const char *nsten = "nstenergy";
498 const char *nstdh = "nstdhdl";
499 const char *min_name = nsten;
500 int min_nst = ir->nstenergy;
502 /* find the smallest of ( nstenergy, nstdhdl ) */
503 if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
504 (ir->nstenergy == 0 || ir->fepvals->nstdhdl < ir->nstenergy))
506 min_nst = ir->fepvals->nstdhdl;
509 /* If the user sets nstenergy small, we should respect that */
511 "Setting nstcalcenergy (%d) equal to %s (%d)",
512 ir->nstcalcenergy, min_name, min_nst);
513 warning_note(wi, warn_buf);
514 ir->nstcalcenergy = min_nst;
517 if (ir->epc != epcNO)
519 if (ir->nstpcouple < 0)
521 ir->nstpcouple = ir_optimal_nstpcouple(ir);
524 if (IR_TWINRANGE(*ir))
526 check_nst("nstlist", ir->nstlist,
527 "nstcalcenergy", &ir->nstcalcenergy, wi);
528 if (ir->epc != epcNO)
530 check_nst("nstlist", ir->nstlist,
531 "nstpcouple", &ir->nstpcouple, wi);
535 if (ir->nstcalcenergy > 0)
537 if (ir->efep != efepNO)
539 /* nstdhdl should be a multiple of nstcalcenergy */
540 check_nst("nstcalcenergy", ir->nstcalcenergy,
541 "nstdhdl", &ir->fepvals->nstdhdl, wi);
542 /* nstexpanded should be a multiple of nstcalcenergy */
543 check_nst("nstcalcenergy", ir->nstcalcenergy,
544 "nstexpanded", &ir->expandedvals->nstexpanded, wi);
546 /* for storing exact averages nstenergy should be
547 * a multiple of nstcalcenergy
549 check_nst("nstcalcenergy", ir->nstcalcenergy,
550 "nstenergy", &ir->nstenergy, wi);
554 if (ir->nsteps == 0 && !ir->bContinuation)
556 warning_note(wi, "For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates.");
560 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
561 ir->bContinuation && ir->ld_seed != -1)
563 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)");
569 sprintf(err_buf, "TPI only works with pbc = %s", epbc_names[epbcXYZ]);
570 CHECK(ir->ePBC != epbcXYZ);
571 sprintf(err_buf, "TPI only works with ns = %s", ens_names[ensGRID]);
572 CHECK(ir->ns_type != ensGRID);
573 sprintf(err_buf, "with TPI nstlist should be larger than zero");
574 CHECK(ir->nstlist <= 0);
575 sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
576 CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
580 if ( (opts->nshake > 0) && (opts->bMorse) )
583 "Using morse bond-potentials while constraining bonds is useless");
584 warning(wi, warn_buf);
587 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
588 ir->bContinuation && ir->ld_seed != -1)
590 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)");
592 /* verify simulated tempering options */
596 gmx_bool bAllTempZero = TRUE;
597 for (i = 0; i < fep->n_lambda; i++)
599 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]);
600 CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
601 if (fep->all_lambda[efptTEMPERATURE][i] > 0)
603 bAllTempZero = FALSE;
606 sprintf(err_buf, "if simulated tempering is on, temperature-lambdas may not be all zero");
607 CHECK(bAllTempZero == TRUE);
609 sprintf(err_buf, "Simulated tempering is currently only compatible with md-vv");
610 CHECK(ir->eI != eiVV);
612 /* check compatability of the temperature coupling with simulated tempering */
614 if (ir->etc == etcNOSEHOOVER)
616 sprintf(warn_buf, "Nose-Hoover based temperature control such as [%s] my not be entirelyconsistent with simulated tempering", etcoupl_names[ir->etc]);
617 warning_note(wi, warn_buf);
620 /* check that the temperatures make sense */
622 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);
623 CHECK(ir->simtempvals->simtemp_high <= ir->simtempvals->simtemp_low);
625 sprintf(err_buf, "Higher simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_high);
626 CHECK(ir->simtempvals->simtemp_high <= 0);
628 sprintf(err_buf, "Lower simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_low);
629 CHECK(ir->simtempvals->simtemp_low <= 0);
632 /* verify free energy options */
634 if (ir->efep != efepNO)
637 sprintf(err_buf, "The soft-core power is %d and can only be 1 or 2",
639 CHECK(fep->sc_alpha != 0 && fep->sc_power != 1 && fep->sc_power != 2);
641 sprintf(err_buf, "The soft-core sc-r-power is %d and can only be 6 or 48",
642 (int)fep->sc_r_power);
643 CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0 && fep->sc_r_power != 48.0);
645 sprintf(err_buf, "Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero", fep->delta_lambda);
646 CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
648 sprintf(err_buf, "Can't use postive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
649 CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
651 sprintf(err_buf, "Can only use expanded ensemble with md-vv for now; should be supported for other integrators in 5.0");
652 CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
654 sprintf(err_buf, "Free-energy not implemented for Ewald");
655 CHECK(ir->coulombtype == eelEWALD);
657 /* check validty of lambda inputs */
658 if (fep->n_lambda == 0)
660 /* Clear output in case of no states:*/
661 sprintf(err_buf, "init-lambda-state set to %d: no lambda states are defined.", fep->init_fep_state);
662 CHECK((fep->init_fep_state >= 0) && (fep->n_lambda == 0));
666 sprintf(err_buf, "initial thermodynamic state %d does not exist, only goes to %d", fep->init_fep_state, fep->n_lambda-1);
667 CHECK((fep->init_fep_state >= fep->n_lambda));
670 sprintf(err_buf, "Lambda state must be set, either with init-lambda-state or with init-lambda");
671 CHECK((fep->init_fep_state < 0) && (fep->init_lambda < 0));
673 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",
674 fep->init_lambda, fep->init_fep_state);
675 CHECK((fep->init_fep_state >= 0) && (fep->init_lambda >= 0));
679 if ((fep->init_lambda >= 0) && (fep->delta_lambda == 0))
683 for (i = 0; i < efptNR; i++)
685 if (fep->separate_dvdl[i])
690 if (n_lambda_terms > 1)
692 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.");
693 warning(wi, warn_buf);
696 if (n_lambda_terms < 2 && fep->n_lambda > 0)
699 "init-lambda is deprecated for setting lambda state (except for slow growth). Use init-lambda-state instead.");
703 for (j = 0; j < efptNR; j++)
705 for (i = 0; i < fep->n_lambda; i++)
707 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]);
708 CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
712 if ((fep->sc_alpha > 0) && (!fep->bScCoul))
714 for (i = 0; i < fep->n_lambda; i++)
716 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],
717 fep->all_lambda[efptCOUL][i]);
718 CHECK((fep->sc_alpha > 0) &&
719 (((fep->all_lambda[efptCOUL][i] > 0.0) &&
720 (fep->all_lambda[efptCOUL][i] < 1.0)) &&
721 ((fep->all_lambda[efptVDW][i] > 0.0) &&
722 (fep->all_lambda[efptVDW][i] < 1.0))));
726 if ((fep->bScCoul) && (EEL_PME(ir->coulombtype)))
728 real sigma, lambda, r_sc;
731 /* Maximum estimate for A and B charges equal with lambda power 1 */
733 r_sc = pow(lambda*fep->sc_alpha*pow(sigma/ir->rcoulomb, fep->sc_r_power) + 1.0, 1.0/fep->sc_r_power);
734 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.",
736 sigma, lambda, r_sc - 1.0, ir->ewald_rtol);
737 warning_note(wi, warn_buf);
740 /* Free Energy Checks -- In an ideal world, slow growth and FEP would
741 be treated differently, but that's the next step */
743 for (i = 0; i < efptNR; i++)
745 for (j = 0; j < fep->n_lambda; j++)
747 sprintf(err_buf, "%s[%d] must be between 0 and 1", efpt_names[i], j);
748 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
753 if ((ir->bSimTemp) || (ir->efep == efepEXPANDED))
756 expand = ir->expandedvals;
758 /* checking equilibration of weights inputs for validity */
760 sprintf(err_buf, "weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal to %s",
761 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
762 CHECK((expand->equil_n_at_lam > 0) && (expand->elmceq != elmceqNUMATLAM));
764 sprintf(err_buf, "weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to %s",
765 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
766 CHECK((expand->equil_samples > 0) && (expand->elmceq != elmceqSAMPLES));
768 sprintf(err_buf, "weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
769 expand->equil_steps, elmceq_names[elmceqSTEPS]);
770 CHECK((expand->equil_steps > 0) && (expand->elmceq != elmceqSTEPS));
772 sprintf(err_buf, "weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
773 expand->equil_samples, elmceq_names[elmceqWLDELTA]);
774 CHECK((expand->equil_wl_delta > 0) && (expand->elmceq != elmceqWLDELTA));
776 sprintf(err_buf, "weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
777 expand->equil_ratio, elmceq_names[elmceqRATIO]);
778 CHECK((expand->equil_ratio > 0) && (expand->elmceq != elmceqRATIO));
780 sprintf(err_buf, "weight-equil-number-all-lambda (%d) must be a positive integer if lmc-weights-equil=%s",
781 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
782 CHECK((expand->equil_n_at_lam <= 0) && (expand->elmceq == elmceqNUMATLAM));
784 sprintf(err_buf, "weight-equil-number-samples (%d) must be a positive integer if lmc-weights-equil=%s",
785 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
786 CHECK((expand->equil_samples <= 0) && (expand->elmceq == elmceqSAMPLES));
788 sprintf(err_buf, "weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
789 expand->equil_steps, elmceq_names[elmceqSTEPS]);
790 CHECK((expand->equil_steps <= 0) && (expand->elmceq == elmceqSTEPS));
792 sprintf(err_buf, "weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
793 expand->equil_wl_delta, elmceq_names[elmceqWLDELTA]);
794 CHECK((expand->equil_wl_delta <= 0) && (expand->elmceq == elmceqWLDELTA));
796 sprintf(err_buf, "weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
797 expand->equil_ratio, elmceq_names[elmceqRATIO]);
798 CHECK((expand->equil_ratio <= 0) && (expand->elmceq == elmceqRATIO));
800 sprintf(err_buf, "lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
801 elmceq_names[elmceqWLDELTA], elamstats_names[elamstatsWL], elamstats_names[elamstatsWWL]);
802 CHECK((expand->elmceq == elmceqWLDELTA) && (!EWL(expand->elamstats)));
804 sprintf(err_buf, "lmc-repeats (%d) must be greater than 0", expand->lmc_repeats);
805 CHECK((expand->lmc_repeats <= 0));
806 sprintf(err_buf, "minimum-var-min (%d) must be greater than 0", expand->minvarmin);
807 CHECK((expand->minvarmin <= 0));
808 sprintf(err_buf, "weight-c-range (%d) must be greater or equal to 0", expand->c_range);
809 CHECK((expand->c_range < 0));
810 sprintf(err_buf, "init-lambda-state (%d) must be zero if lmc-forced-nstart (%d)> 0 and lmc-move != 'no'",
811 fep->init_fep_state, expand->lmc_forced_nstart);
812 CHECK((fep->init_fep_state != 0) && (expand->lmc_forced_nstart > 0) && (expand->elmcmove != elmcmoveNO));
813 sprintf(err_buf, "lmc-forced-nstart (%d) must not be negative", expand->lmc_forced_nstart);
814 CHECK((expand->lmc_forced_nstart < 0));
815 sprintf(err_buf, "init-lambda-state (%d) must be in the interval [0,number of lambdas)", fep->init_fep_state);
816 CHECK((fep->init_fep_state < 0) || (fep->init_fep_state >= fep->n_lambda));
818 sprintf(err_buf, "init-wl-delta (%f) must be greater than or equal to 0", expand->init_wl_delta);
819 CHECK((expand->init_wl_delta < 0));
820 sprintf(err_buf, "wl-ratio (%f) must be between 0 and 1", expand->wl_ratio);
821 CHECK((expand->wl_ratio <= 0) || (expand->wl_ratio >= 1));
822 sprintf(err_buf, "wl-scale (%f) must be between 0 and 1", expand->wl_scale);
823 CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
825 /* if there is no temperature control, we need to specify an MC temperature */
826 sprintf(err_buf, "If there is no temperature control, and lmc-mcmove!= 'no',mc_temperature must be set to a positive number");
827 if (expand->nstTij > 0)
829 sprintf(err_buf, "nst-transition-matrix (%d) must be an integer multiple of nstlog (%d)",
830 expand->nstTij, ir->nstlog);
831 CHECK((mod(expand->nstTij, ir->nstlog) != 0));
836 sprintf(err_buf, "walls only work with pbc=%s", epbc_names[epbcXY]);
837 CHECK(ir->nwall && ir->ePBC != epbcXY);
840 if (ir->ePBC != epbcXYZ && ir->nwall != 2)
842 if (ir->ePBC == epbcNONE)
844 if (ir->epc != epcNO)
846 warning(wi, "Turning off pressure coupling for vacuum system");
852 sprintf(err_buf, "Can not have pressure coupling with pbc=%s",
853 epbc_names[ir->ePBC]);
854 CHECK(ir->epc != epcNO);
856 sprintf(err_buf, "Can not have Ewald with pbc=%s", epbc_names[ir->ePBC]);
857 CHECK(EEL_FULL(ir->coulombtype));
859 sprintf(err_buf, "Can not have dispersion correction with pbc=%s",
860 epbc_names[ir->ePBC]);
861 CHECK(ir->eDispCorr != edispcNO);
864 if (ir->rlist == 0.0)
866 sprintf(err_buf, "can only have neighborlist cut-off zero (=infinite)\n"
867 "with coulombtype = %s or coulombtype = %s\n"
868 "without periodic boundary conditions (pbc = %s) and\n"
869 "rcoulomb and rvdw set to zero",
870 eel_names[eelCUT], eel_names[eelUSER], epbc_names[epbcNONE]);
871 CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER)) ||
872 (ir->ePBC != epbcNONE) ||
873 (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
877 warning_error(wi, "Can not have heuristic neighborlist updates without cut-off");
881 warning_note(wi, "Simulating without cut-offs can be (slightly) faster with nstlist=0, nstype=simple and only one MPI rank");
886 if (ir->nstcomm == 0)
888 ir->comm_mode = ecmNO;
890 if (ir->comm_mode != ecmNO)
894 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");
895 ir->nstcomm = abs(ir->nstcomm);
898 if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy)
900 warning_note(wi, "nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy");
901 ir->nstcomm = ir->nstcalcenergy;
904 if (ir->comm_mode == ecmANGULAR)
906 sprintf(err_buf, "Can not remove the rotation around the center of mass with periodic molecules");
907 CHECK(ir->bPeriodicMols);
908 if (ir->ePBC != epbcNONE)
910 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).");
915 if (EI_STATE_VELOCITY(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR)
917 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.");
920 sprintf(err_buf, "Twin-range neighbour searching (NS) with simple NS"
921 " algorithm not implemented");
922 CHECK(((ir->rcoulomb > ir->rlist) || (ir->rvdw > ir->rlist))
923 && (ir->ns_type == ensSIMPLE));
925 /* TEMPERATURE COUPLING */
926 if (ir->etc == etcYES)
928 ir->etc = etcBERENDSEN;
929 warning_note(wi, "Old option for temperature coupling given: "
930 "changing \"yes\" to \"Berendsen\"\n");
933 if ((ir->etc == etcNOSEHOOVER) || (ir->epc == epcMTTK))
935 if (ir->opts.nhchainlength < 1)
937 sprintf(warn_buf, "number of Nose-Hoover chains (currently %d) cannot be less than 1,reset to 1\n", ir->opts.nhchainlength);
938 ir->opts.nhchainlength = 1;
939 warning(wi, warn_buf);
942 if (ir->etc == etcNOSEHOOVER && !EI_VV(ir->eI) && ir->opts.nhchainlength > 1)
944 warning_note(wi, "leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1");
945 ir->opts.nhchainlength = 1;
950 ir->opts.nhchainlength = 0;
953 if (ir->eI == eiVVAK)
955 sprintf(err_buf, "%s implemented primarily for validation, and requires nsttcouple = 1 and nstpcouple = 1.",
957 CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
960 if (ETC_ANDERSEN(ir->etc))
962 sprintf(err_buf, "%s temperature control not supported for integrator %s.", etcoupl_names[ir->etc], ei_names[ir->eI]);
963 CHECK(!(EI_VV(ir->eI)));
965 if (ir->nstcomm > 0 && (ir->etc == etcANDERSEN))
967 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]);
968 warning_note(wi, warn_buf);
971 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]);
972 CHECK(ir->nstcomm > 1 && (ir->etc == etcANDERSEN));
975 if (ir->etc == etcBERENDSEN)
977 sprintf(warn_buf, "The %s thermostat does not generate the correct kinetic energy distribution. You might want to consider using the %s thermostat.",
978 ETCOUPLTYPE(ir->etc), ETCOUPLTYPE(etcVRESCALE));
979 warning_note(wi, warn_buf);
982 if ((ir->etc == etcNOSEHOOVER || ETC_ANDERSEN(ir->etc))
983 && ir->epc == epcBERENDSEN)
985 sprintf(warn_buf, "Using Berendsen pressure coupling invalidates the "
986 "true ensemble for the thermostat");
987 warning(wi, warn_buf);
990 /* PRESSURE COUPLING */
991 if (ir->epc == epcISOTROPIC)
993 ir->epc = epcBERENDSEN;
994 warning_note(wi, "Old option for pressure coupling given: "
995 "changing \"Isotropic\" to \"Berendsen\"\n");
998 if (ir->epc != epcNO)
1000 dt_pcoupl = ir->nstpcouple*ir->delta_t;
1002 sprintf(err_buf, "tau-p must be > 0 instead of %g\n", ir->tau_p);
1003 CHECK(ir->tau_p <= 0);
1005 if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc))
1007 sprintf(warn_buf, "For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
1008 EPCOUPLTYPE(ir->epc), ir->tau_p, pcouple_min_integration_steps(ir->epc), dt_pcoupl);
1009 warning(wi, warn_buf);
1012 sprintf(err_buf, "compressibility must be > 0 when using pressure"
1013 " coupling %s\n", EPCOUPLTYPE(ir->epc));
1014 CHECK(ir->compress[XX][XX] < 0 || ir->compress[YY][YY] < 0 ||
1015 ir->compress[ZZ][ZZ] < 0 ||
1016 (trace(ir->compress) == 0 && ir->compress[YY][XX] <= 0 &&
1017 ir->compress[ZZ][XX] <= 0 && ir->compress[ZZ][YY] <= 0));
1019 if (epcPARRINELLORAHMAN == ir->epc && opts->bGenVel)
1022 "You are generating velocities so I am assuming you "
1023 "are equilibrating a system. You are using "
1024 "%s pressure coupling, but this can be "
1025 "unstable for equilibration. If your system crashes, try "
1026 "equilibrating first with Berendsen pressure coupling. If "
1027 "you are not equilibrating the system, you can probably "
1028 "ignore this warning.",
1029 epcoupl_names[ir->epc]);
1030 warning(wi, warn_buf);
1036 if (ir->epc > epcNO)
1038 if ((ir->epc != epcBERENDSEN) && (ir->epc != epcMTTK))
1040 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.");
1046 if (ir->epc == epcMTTK)
1048 warning_error(wi, "MTTK pressure coupling requires a Velocity-verlet integrator");
1052 /* ELECTROSTATICS */
1053 /* More checks are in triple check (grompp.c) */
1055 if (ir->coulombtype == eelSWITCH)
1057 sprintf(warn_buf, "coulombtype = %s is only for testing purposes and can lead to serious "
1058 "artifacts, advice: use coulombtype = %s",
1059 eel_names[ir->coulombtype],
1060 eel_names[eelRF_ZERO]);
1061 warning(wi, warn_buf);
1064 if (ir->epsilon_r != 1 && ir->implicit_solvent == eisGBSA)
1066 sprintf(warn_buf, "epsilon-r = %g with GB implicit solvent, will use this value for inner dielectric", ir->epsilon_r);
1067 warning_note(wi, warn_buf);
1070 if (EEL_RF(ir->coulombtype) && ir->epsilon_rf == 1 && ir->epsilon_r != 1)
1072 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);
1073 warning(wi, warn_buf);
1074 ir->epsilon_rf = ir->epsilon_r;
1075 ir->epsilon_r = 1.0;
1078 if (getenv("GMX_DO_GALACTIC_DYNAMICS") == NULL)
1080 sprintf(err_buf, "epsilon-r must be >= 0 instead of %g\n", ir->epsilon_r);
1081 CHECK(ir->epsilon_r < 0);
1084 if (EEL_RF(ir->coulombtype))
1086 /* reaction field (at the cut-off) */
1088 if (ir->coulombtype == eelRF_ZERO)
1090 sprintf(warn_buf, "With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
1091 eel_names[ir->coulombtype]);
1092 CHECK(ir->epsilon_rf != 0);
1093 ir->epsilon_rf = 0.0;
1096 sprintf(err_buf, "epsilon-rf must be >= epsilon-r");
1097 CHECK((ir->epsilon_rf < ir->epsilon_r && ir->epsilon_rf != 0) ||
1098 (ir->epsilon_r == 0));
1099 if (ir->epsilon_rf == ir->epsilon_r)
1101 sprintf(warn_buf, "Using epsilon-rf = epsilon-r with %s does not make sense",
1102 eel_names[ir->coulombtype]);
1103 warning(wi, warn_buf);
1106 /* Allow rlist>rcoulomb for tabulated long range stuff. This just
1107 * means the interaction is zero outside rcoulomb, but it helps to
1108 * provide accurate energy conservation.
1110 if (ir_coulomb_might_be_zero_at_cutoff(ir))
1112 if (ir_coulomb_switched(ir))
1115 "With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the potential modifier options!",
1116 eel_names[ir->coulombtype]);
1117 CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
1120 else if (ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype))
1122 if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1124 sprintf(err_buf, "With coulombtype = %s, rcoulomb should be >= rlist unless you use a potential modifier",
1125 eel_names[ir->coulombtype]);
1126 CHECK(ir->rlist > ir->rcoulomb);
1130 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT)
1133 "Explicit switch/shift coulomb interactions cannot be used in combination with a secondary coulomb-modifier.");
1134 CHECK( ir->coulomb_modifier != eintmodNONE);
1136 if (ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1139 "Explicit switch/shift vdw interactions cannot be used in combination with a secondary vdw-modifier.");
1140 CHECK( ir->vdw_modifier != eintmodNONE);
1143 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT ||
1144 ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1147 "The switch/shift interaction settings are just for compatibility; you will get better "
1148 "performance from applying potential modifiers to your interactions!\n");
1149 warning_note(wi, warn_buf);
1152 if (ir->coulombtype == eelPMESWITCH || ir->coulomb_modifier == eintmodPOTSWITCH)
1154 if (ir->rcoulomb_switch/ir->rcoulomb < 0.9499)
1156 real percentage = 100*(ir->rcoulomb-ir->rcoulomb_switch)/ir->rcoulomb;
1157 sprintf(warn_buf, "The switching range should be 5%% or less (currently %.2f%% using a switching range of %4f-%4f) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = %g.",
1158 percentage, ir->rcoulomb_switch, ir->rcoulomb, ir->ewald_rtol);
1159 warning(wi, warn_buf);
1163 if (ir->vdwtype == evdwSWITCH || ir->vdw_modifier == eintmodPOTSWITCH)
1165 if (ir->rvdw_switch == 0)
1167 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.");
1168 warning(wi, warn_buf);
1172 if (EEL_FULL(ir->coulombtype))
1174 if (ir->coulombtype == eelPMESWITCH || ir->coulombtype == eelPMEUSER ||
1175 ir->coulombtype == eelPMEUSERSWITCH)
1177 sprintf(err_buf, "With coulombtype = %s, rcoulomb must be <= rlist",
1178 eel_names[ir->coulombtype]);
1179 CHECK(ir->rcoulomb > ir->rlist);
1181 else if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1183 if (ir->coulombtype == eelPME || ir->coulombtype == eelP3M_AD)
1186 "With coulombtype = %s (without modifier), rcoulomb must be equal to rlist,\n"
1187 "or rlistlong if nstcalclr=1. For optimal energy conservation,consider using\n"
1188 "a potential modifier.", eel_names[ir->coulombtype]);
1189 if (ir->nstcalclr == 1)
1191 CHECK(ir->rcoulomb != ir->rlist && ir->rcoulomb != ir->rlistlong);
1195 CHECK(ir->rcoulomb != ir->rlist);
1201 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1203 if (ir->pme_order < 3)
1205 warning_error(wi, "pme-order can not be smaller than 3");
1209 if (ir->nwall == 2 && EEL_FULL(ir->coulombtype))
1211 if (ir->ewald_geometry == eewg3D)
1213 sprintf(warn_buf, "With pbc=%s you should use ewald-geometry=%s",
1214 epbc_names[ir->ePBC], eewg_names[eewg3DC]);
1215 warning(wi, warn_buf);
1217 /* This check avoids extra pbc coding for exclusion corrections */
1218 sprintf(err_buf, "wall-ewald-zfac should be >= 2");
1219 CHECK(ir->wall_ewald_zfac < 2);
1222 if (ir_vdw_switched(ir))
1224 sprintf(err_buf, "With switched vdw forces or potentials, rvdw-switch must be < rvdw");
1225 CHECK(ir->rvdw_switch >= ir->rvdw);
1227 if (ir->rvdw_switch < 0.5*ir->rvdw)
1229 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.",
1230 ir->rvdw_switch, ir->rvdw);
1231 warning_note(wi, warn_buf);
1234 else if (ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME)
1236 if (ir->cutoff_scheme == ecutsGROUP && ir->vdw_modifier == eintmodNONE)
1238 sprintf(err_buf, "With vdwtype = %s, rvdw must be >= rlist unless you use a potential modifier", evdw_names[ir->vdwtype]);
1239 CHECK(ir->rlist > ir->rvdw);
1243 if (ir->vdwtype == evdwPME)
1245 if (!(ir->vdw_modifier == eintmodNONE || ir->vdw_modifier == eintmodPOTSHIFT))
1247 sprintf(err_buf, "With vdwtype = %s, the only supported modifiers are %s a\
1249 evdw_names[ir->vdwtype],
1250 eintmod_names[eintmodPOTSHIFT],
1251 eintmod_names[eintmodNONE]);
1255 if (ir->cutoff_scheme == ecutsGROUP)
1257 if (((ir->coulomb_modifier != eintmodNONE && ir->rcoulomb == ir->rlist) ||
1258 (ir->vdw_modifier != eintmodNONE && ir->rvdw == ir->rlist)) &&
1261 warning_note(wi, "With exact cut-offs, rlist should be "
1262 "larger than rcoulomb and rvdw, so that there "
1263 "is a buffer region for particle motion "
1264 "between neighborsearch steps");
1267 if (ir_coulomb_is_zero_at_cutoff(ir) && ir->rlistlong <= ir->rcoulomb)
1269 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rcoulomb.",
1270 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1271 warning_note(wi, warn_buf);
1273 if (ir_vdw_switched(ir) && (ir->rlistlong <= ir->rvdw))
1275 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rvdw.",
1276 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1277 warning_note(wi, warn_buf);
1281 if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO)
1283 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.");
1286 if (ir->nstlist == -1)
1288 sprintf(err_buf, "With nstlist=-1 rvdw and rcoulomb should be smaller than rlist to account for diffusion and possibly charge-group radii");
1289 CHECK(ir->rvdw >= ir->rlist || ir->rcoulomb >= ir->rlist);
1291 sprintf(err_buf, "nstlist can not be smaller than -1");
1292 CHECK(ir->nstlist < -1);
1294 if (ir->eI == eiLBFGS && (ir->coulombtype == eelCUT || ir->vdwtype == evdwCUT)
1297 warning(wi, "For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
1300 if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0)
1302 warning(wi, "Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
1305 /* ENERGY CONSERVATION */
1306 if (ir_NVE(ir) && ir->cutoff_scheme == ecutsGROUP)
1308 if (!ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > 0 && ir->vdw_modifier == eintmodNONE)
1310 sprintf(warn_buf, "You are using a cut-off for VdW interactions with NVE, for good energy conservation use vdwtype = %s (possibly with DispCorr)",
1311 evdw_names[evdwSHIFT]);
1312 warning_note(wi, warn_buf);
1314 if (!ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > 0)
1316 sprintf(warn_buf, "You are using a cut-off for electrostatics with NVE, for good energy conservation use coulombtype = %s or %s",
1317 eel_names[eelPMESWITCH], eel_names[eelRF_ZERO]);
1318 warning_note(wi, warn_buf);
1322 if (EI_VV(ir->eI) && IR_TWINRANGE(*ir) && ir->nstlist > 1)
1324 sprintf(warn_buf, "Twin-range multiple time stepping does not work with integrator %s.", ei_names[ir->eI]);
1325 warning_error(wi, warn_buf);
1328 /* IMPLICIT SOLVENT */
1329 if (ir->coulombtype == eelGB_NOTUSED)
1331 ir->coulombtype = eelCUT;
1332 ir->implicit_solvent = eisGBSA;
1333 fprintf(stderr, "Note: Old option for generalized born electrostatics given:\n"
1334 "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n"
1335 "setting implicit-solvent value to \"GBSA\" in input section.\n");
1338 if (ir->sa_algorithm == esaSTILL)
1340 sprintf(err_buf, "Still SA algorithm not available yet, use %s or %s instead\n", esa_names[esaAPPROX], esa_names[esaNO]);
1341 CHECK(ir->sa_algorithm == esaSTILL);
1344 if (ir->implicit_solvent == eisGBSA)
1346 sprintf(err_buf, "With GBSA implicit solvent, rgbradii must be equal to rlist.");
1347 CHECK(ir->rgbradii != ir->rlist);
1349 if (ir->coulombtype != eelCUT)
1351 sprintf(err_buf, "With GBSA, coulombtype must be equal to %s\n", eel_names[eelCUT]);
1352 CHECK(ir->coulombtype != eelCUT);
1354 if (ir->vdwtype != evdwCUT)
1356 sprintf(err_buf, "With GBSA, vdw-type must be equal to %s\n", evdw_names[evdwCUT]);
1357 CHECK(ir->vdwtype != evdwCUT);
1359 if (ir->nstgbradii < 1)
1361 sprintf(warn_buf, "Using GBSA with nstgbradii<1, setting nstgbradii=1");
1362 warning_note(wi, warn_buf);
1365 if (ir->sa_algorithm == esaNO)
1367 sprintf(warn_buf, "No SA (non-polar) calculation requested together with GB. Are you sure this is what you want?\n");
1368 warning_note(wi, warn_buf);
1370 if (ir->sa_surface_tension < 0 && ir->sa_algorithm != esaNO)
1372 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");
1373 warning_note(wi, warn_buf);
1375 if (ir->gb_algorithm == egbSTILL)
1377 ir->sa_surface_tension = 0.0049 * CAL2JOULE * 100;
1381 ir->sa_surface_tension = 0.0054 * CAL2JOULE * 100;
1384 if (ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO)
1386 sprintf(err_buf, "Surface tension set to 0 while SA-calculation requested\n");
1387 CHECK(ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO);
1394 if (ir->cutoff_scheme != ecutsGROUP)
1396 warning_error(wi, "AdresS simulation supports only cutoff-scheme=group");
1400 warning_error(wi, "AdresS simulation supports only stochastic dynamics");
1402 if (ir->epc != epcNO)
1404 warning_error(wi, "AdresS simulation does not support pressure coupling");
1406 if (EEL_FULL(ir->coulombtype))
1408 warning_error(wi, "AdresS simulation does not support long-range electrostatics");
1413 /* count the number of text elemets separated by whitespace in a string.
1414 str = the input string
1415 maxptr = the maximum number of allowed elements
1416 ptr = the output array of pointers to the first character of each element
1417 returns: the number of elements. */
1418 int str_nelem(const char *str, int maxptr, char *ptr[])
1423 copy0 = gmx_strdup(str);
1426 while (*copy != '\0')
1430 gmx_fatal(FARGS, "Too many groups on line: '%s' (max is %d)",
1438 while ((*copy != '\0') && !isspace(*copy))
1457 /* interpret a number of doubles from a string and put them in an array,
1458 after allocating space for them.
1459 str = the input string
1460 n = the (pre-allocated) number of doubles read
1461 r = the output array of doubles. */
1462 static void parse_n_real(char *str, int *n, real **r)
1467 *n = str_nelem(str, MAXPTR, ptr);
1470 for (i = 0; i < *n; i++)
1472 (*r)[i] = strtod(ptr[i], NULL);
1476 static void do_fep_params(t_inputrec *ir, char fep_lambda[][STRLEN], char weights[STRLEN])
1479 int i, j, max_n_lambda, nweights, nfep[efptNR];
1480 t_lambda *fep = ir->fepvals;
1481 t_expanded *expand = ir->expandedvals;
1482 real **count_fep_lambdas;
1483 gmx_bool bOneLambda = TRUE;
1485 snew(count_fep_lambdas, efptNR);
1487 /* FEP input processing */
1488 /* first, identify the number of lambda values for each type.
1489 All that are nonzero must have the same number */
1491 for (i = 0; i < efptNR; i++)
1493 parse_n_real(fep_lambda[i], &(nfep[i]), &(count_fep_lambdas[i]));
1496 /* now, determine the number of components. All must be either zero, or equal. */
1499 for (i = 0; i < efptNR; i++)
1501 if (nfep[i] > max_n_lambda)
1503 max_n_lambda = nfep[i]; /* here's a nonzero one. All of them
1504 must have the same number if its not zero.*/
1509 for (i = 0; i < efptNR; i++)
1513 ir->fepvals->separate_dvdl[i] = FALSE;
1515 else if (nfep[i] == max_n_lambda)
1517 if (i != efptTEMPERATURE) /* we treat this differently -- not really a reason to compute the derivative with
1518 respect to the temperature currently */
1520 ir->fepvals->separate_dvdl[i] = TRUE;
1525 gmx_fatal(FARGS, "Number of lambdas (%d) for FEP type %s not equal to number of other types (%d)",
1526 nfep[i], efpt_names[i], max_n_lambda);
1529 /* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
1530 ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
1532 /* the number of lambdas is the number we've read in, which is either zero
1533 or the same for all */
1534 fep->n_lambda = max_n_lambda;
1536 /* allocate space for the array of lambda values */
1537 snew(fep->all_lambda, efptNR);
1538 /* if init_lambda is defined, we need to set lambda */
1539 if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
1541 ir->fepvals->separate_dvdl[efptFEP] = TRUE;
1543 /* otherwise allocate the space for all of the lambdas, and transfer the data */
1544 for (i = 0; i < efptNR; i++)
1546 snew(fep->all_lambda[i], fep->n_lambda);
1547 if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
1550 for (j = 0; j < fep->n_lambda; j++)
1552 fep->all_lambda[i][j] = (double)count_fep_lambdas[i][j];
1554 sfree(count_fep_lambdas[i]);
1557 sfree(count_fep_lambdas);
1559 /* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
1560 bookkeeping -- for now, init_lambda */
1562 if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
1564 for (i = 0; i < fep->n_lambda; i++)
1566 fep->all_lambda[efptFEP][i] = fep->init_lambda;
1570 /* check to see if only a single component lambda is defined, and soft core is defined.
1571 In this case, turn on coulomb soft core */
1573 if (max_n_lambda == 0)
1579 for (i = 0; i < efptNR; i++)
1581 if ((nfep[i] != 0) && (i != efptFEP))
1587 if ((bOneLambda) && (fep->sc_alpha > 0))
1589 fep->bScCoul = TRUE;
1592 /* Fill in the others with the efptFEP if they are not explicitly
1593 specified (i.e. nfep[i] == 0). This means if fep is not defined,
1594 they are all zero. */
1596 for (i = 0; i < efptNR; i++)
1598 if ((nfep[i] == 0) && (i != efptFEP))
1600 for (j = 0; j < fep->n_lambda; j++)
1602 fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
1608 /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
1609 if (fep->sc_r_power == 48)
1611 if (fep->sc_alpha > 0.1)
1613 gmx_fatal(FARGS, "sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004", fep->sc_alpha);
1617 expand = ir->expandedvals;
1618 /* now read in the weights */
1619 parse_n_real(weights, &nweights, &(expand->init_lambda_weights));
1622 snew(expand->init_lambda_weights, fep->n_lambda); /* initialize to zero */
1624 else if (nweights != fep->n_lambda)
1626 gmx_fatal(FARGS, "Number of weights (%d) is not equal to number of lambda values (%d)",
1627 nweights, fep->n_lambda);
1629 if ((expand->nstexpanded < 0) && (ir->efep != efepNO))
1631 expand->nstexpanded = fep->nstdhdl;
1632 /* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
1634 if ((expand->nstexpanded < 0) && ir->bSimTemp)
1636 expand->nstexpanded = 2*(int)(ir->opts.tau_t[0]/ir->delta_t);
1637 /* if you don't specify nstexpanded when doing expanded ensemble simulated tempering, it is set to
1638 2*tau_t just to be careful so it's not to frequent */
1643 static void do_simtemp_params(t_inputrec *ir)
1646 snew(ir->simtempvals->temperatures, ir->fepvals->n_lambda);
1647 GetSimTemps(ir->fepvals->n_lambda, ir->simtempvals, ir->fepvals->all_lambda[efptTEMPERATURE]);
1652 static void do_wall_params(t_inputrec *ir,
1653 char *wall_atomtype, char *wall_density,
1657 char *names[MAXPTR];
1660 opts->wall_atomtype[0] = NULL;
1661 opts->wall_atomtype[1] = NULL;
1663 ir->wall_atomtype[0] = -1;
1664 ir->wall_atomtype[1] = -1;
1665 ir->wall_density[0] = 0;
1666 ir->wall_density[1] = 0;
1670 nstr = str_nelem(wall_atomtype, MAXPTR, names);
1671 if (nstr != ir->nwall)
1673 gmx_fatal(FARGS, "Expected %d elements for wall_atomtype, found %d",
1676 for (i = 0; i < ir->nwall; i++)
1678 opts->wall_atomtype[i] = gmx_strdup(names[i]);
1681 if (ir->wall_type == ewt93 || ir->wall_type == ewt104)
1683 nstr = str_nelem(wall_density, MAXPTR, names);
1684 if (nstr != ir->nwall)
1686 gmx_fatal(FARGS, "Expected %d elements for wall-density, found %d", ir->nwall, nstr);
1688 for (i = 0; i < ir->nwall; i++)
1690 sscanf(names[i], "%lf", &dbl);
1693 gmx_fatal(FARGS, "wall-density[%d] = %f\n", i, dbl);
1695 ir->wall_density[i] = dbl;
1701 static void add_wall_energrps(gmx_groups_t *groups, int nwall, t_symtab *symtab)
1709 srenew(groups->grpname, groups->ngrpname+nwall);
1710 grps = &(groups->grps[egcENER]);
1711 srenew(grps->nm_ind, grps->nr+nwall);
1712 for (i = 0; i < nwall; i++)
1714 sprintf(str, "wall%d", i);
1715 groups->grpname[groups->ngrpname] = put_symtab(symtab, str);
1716 grps->nm_ind[grps->nr++] = groups->ngrpname++;
1721 void read_expandedparams(int *ninp_p, t_inpfile **inp_p,
1722 t_expanded *expand, warninp_t wi)
1724 int ninp, nerror = 0;
1730 /* read expanded ensemble parameters */
1731 CCTYPE ("expanded ensemble variables");
1732 ITYPE ("nstexpanded", expand->nstexpanded, -1);
1733 EETYPE("lmc-stats", expand->elamstats, elamstats_names);
1734 EETYPE("lmc-move", expand->elmcmove, elmcmove_names);
1735 EETYPE("lmc-weights-equil", expand->elmceq, elmceq_names);
1736 ITYPE ("weight-equil-number-all-lambda", expand->equil_n_at_lam, -1);
1737 ITYPE ("weight-equil-number-samples", expand->equil_samples, -1);
1738 ITYPE ("weight-equil-number-steps", expand->equil_steps, -1);
1739 RTYPE ("weight-equil-wl-delta", expand->equil_wl_delta, -1);
1740 RTYPE ("weight-equil-count-ratio", expand->equil_ratio, -1);
1741 CCTYPE("Seed for Monte Carlo in lambda space");
1742 ITYPE ("lmc-seed", expand->lmc_seed, -1);
1743 RTYPE ("mc-temperature", expand->mc_temp, -1);
1744 ITYPE ("lmc-repeats", expand->lmc_repeats, 1);
1745 ITYPE ("lmc-gibbsdelta", expand->gibbsdeltalam, -1);
1746 ITYPE ("lmc-forced-nstart", expand->lmc_forced_nstart, 0);
1747 EETYPE("symmetrized-transition-matrix", expand->bSymmetrizedTMatrix, yesno_names);
1748 ITYPE("nst-transition-matrix", expand->nstTij, -1);
1749 ITYPE ("mininum-var-min", expand->minvarmin, 100); /*default is reasonable */
1750 ITYPE ("weight-c-range", expand->c_range, 0); /* default is just C=0 */
1751 RTYPE ("wl-scale", expand->wl_scale, 0.8);
1752 RTYPE ("wl-ratio", expand->wl_ratio, 0.8);
1753 RTYPE ("init-wl-delta", expand->init_wl_delta, 1.0);
1754 EETYPE("wl-oneovert", expand->bWLoneovert, yesno_names);
1762 void get_ir(const char *mdparin, const char *mdparout,
1763 t_inputrec *ir, t_gromppopts *opts,
1767 double dumdub[2][6];
1771 char warn_buf[STRLEN];
1772 t_lambda *fep = ir->fepvals;
1773 t_expanded *expand = ir->expandedvals;
1775 init_inputrec_strings();
1776 inp = read_inpfile(mdparin, &ninp, wi);
1778 snew(dumstr[0], STRLEN);
1779 snew(dumstr[1], STRLEN);
1781 if (-1 == search_einp(ninp, inp, "cutoff-scheme"))
1784 "%s did not specify a value for the .mdp option "
1785 "\"cutoff-scheme\". Probably it was first intended for use "
1786 "with GROMACS before 4.6. In 4.6, the Verlet scheme was "
1787 "introduced, but the group scheme was still the default. "
1788 "The default is now the Verlet scheme, so you will observe "
1789 "different behaviour.", mdparin);
1790 warning_note(wi, warn_buf);
1793 /* ignore the following deprecated commands */
1796 REM_TYPE("domain-decomposition");
1797 REM_TYPE("andersen-seed");
1799 REM_TYPE("dihre-fc");
1800 REM_TYPE("dihre-tau");
1801 REM_TYPE("nstdihreout");
1802 REM_TYPE("nstcheckpoint");
1803 REM_TYPE("optimize-fft");
1805 /* replace the following commands with the clearer new versions*/
1806 REPL_TYPE("unconstrained-start", "continuation");
1807 REPL_TYPE("foreign-lambda", "fep-lambdas");
1808 REPL_TYPE("verlet-buffer-drift", "verlet-buffer-tolerance");
1809 REPL_TYPE("nstxtcout", "nstxout-compressed");
1810 REPL_TYPE("xtc-grps", "compressed-x-grps");
1811 REPL_TYPE("xtc-precision", "compressed-x-precision");
1813 CCTYPE ("VARIOUS PREPROCESSING OPTIONS");
1814 CTYPE ("Preprocessor information: use cpp syntax.");
1815 CTYPE ("e.g.: -I/home/joe/doe -I/home/mary/roe");
1816 STYPE ("include", opts->include, NULL);
1817 CTYPE ("e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)");
1818 STYPE ("define", opts->define, NULL);
1820 CCTYPE ("RUN CONTROL PARAMETERS");
1821 EETYPE("integrator", ir->eI, ei_names);
1822 CTYPE ("Start time and timestep in ps");
1823 RTYPE ("tinit", ir->init_t, 0.0);
1824 RTYPE ("dt", ir->delta_t, 0.001);
1825 STEPTYPE ("nsteps", ir->nsteps, 0);
1826 CTYPE ("For exact run continuation or redoing part of a run");
1827 STEPTYPE ("init-step", ir->init_step, 0);
1828 CTYPE ("Part index is updated automatically on checkpointing (keeps files separate)");
1829 ITYPE ("simulation-part", ir->simulation_part, 1);
1830 CTYPE ("mode for center of mass motion removal");
1831 EETYPE("comm-mode", ir->comm_mode, ecm_names);
1832 CTYPE ("number of steps for center of mass motion removal");
1833 ITYPE ("nstcomm", ir->nstcomm, 100);
1834 CTYPE ("group(s) for center of mass motion removal");
1835 STYPE ("comm-grps", is->vcm, NULL);
1837 CCTYPE ("LANGEVIN DYNAMICS OPTIONS");
1838 CTYPE ("Friction coefficient (amu/ps) and random seed");
1839 RTYPE ("bd-fric", ir->bd_fric, 0.0);
1840 STEPTYPE ("ld-seed", ir->ld_seed, -1);
1843 CCTYPE ("ENERGY MINIMIZATION OPTIONS");
1844 CTYPE ("Force tolerance and initial step-size");
1845 RTYPE ("emtol", ir->em_tol, 10.0);
1846 RTYPE ("emstep", ir->em_stepsize, 0.01);
1847 CTYPE ("Max number of iterations in relax-shells");
1848 ITYPE ("niter", ir->niter, 20);
1849 CTYPE ("Step size (ps^2) for minimization of flexible constraints");
1850 RTYPE ("fcstep", ir->fc_stepsize, 0);
1851 CTYPE ("Frequency of steepest descents steps when doing CG");
1852 ITYPE ("nstcgsteep", ir->nstcgsteep, 1000);
1853 ITYPE ("nbfgscorr", ir->nbfgscorr, 10);
1855 CCTYPE ("TEST PARTICLE INSERTION OPTIONS");
1856 RTYPE ("rtpi", ir->rtpi, 0.05);
1858 /* Output options */
1859 CCTYPE ("OUTPUT CONTROL OPTIONS");
1860 CTYPE ("Output frequency for coords (x), velocities (v) and forces (f)");
1861 ITYPE ("nstxout", ir->nstxout, 0);
1862 ITYPE ("nstvout", ir->nstvout, 0);
1863 ITYPE ("nstfout", ir->nstfout, 0);
1864 CTYPE ("Output frequency for energies to log file and energy file");
1865 ITYPE ("nstlog", ir->nstlog, 1000);
1866 ITYPE ("nstcalcenergy", ir->nstcalcenergy, 100);
1867 ITYPE ("nstenergy", ir->nstenergy, 1000);
1868 CTYPE ("Output frequency and precision for .xtc file");
1869 ITYPE ("nstxout-compressed", ir->nstxout_compressed, 0);
1870 RTYPE ("compressed-x-precision", ir->x_compression_precision, 1000.0);
1871 CTYPE ("This selects the subset of atoms for the compressed");
1872 CTYPE ("trajectory file. You can select multiple groups. By");
1873 CTYPE ("default, all atoms will be written.");
1874 STYPE ("compressed-x-grps", is->x_compressed_groups, NULL);
1875 CTYPE ("Selection of energy groups");
1876 STYPE ("energygrps", is->energy, NULL);
1878 /* Neighbor searching */
1879 CCTYPE ("NEIGHBORSEARCHING PARAMETERS");
1880 CTYPE ("cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)");
1881 EETYPE("cutoff-scheme", ir->cutoff_scheme, ecutscheme_names);
1882 CTYPE ("nblist update frequency");
1883 ITYPE ("nstlist", ir->nstlist, 10);
1884 CTYPE ("ns algorithm (simple or grid)");
1885 EETYPE("ns-type", ir->ns_type, ens_names);
1886 CTYPE ("Periodic boundary conditions: xyz, no, xy");
1887 EETYPE("pbc", ir->ePBC, epbc_names);
1888 EETYPE("periodic-molecules", ir->bPeriodicMols, yesno_names);
1889 CTYPE ("Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,");
1890 CTYPE ("a value of -1 means: use rlist");
1891 RTYPE("verlet-buffer-tolerance", ir->verletbuf_tol, 0.005);
1892 CTYPE ("nblist cut-off");
1893 RTYPE ("rlist", ir->rlist, 1.0);
1894 CTYPE ("long-range cut-off for switched potentials");
1895 RTYPE ("rlistlong", ir->rlistlong, -1);
1896 ITYPE ("nstcalclr", ir->nstcalclr, -1);
1898 /* Electrostatics */
1899 CCTYPE ("OPTIONS FOR ELECTROSTATICS AND VDW");
1900 CTYPE ("Method for doing electrostatics");
1901 EETYPE("coulombtype", ir->coulombtype, eel_names);
1902 EETYPE("coulomb-modifier", ir->coulomb_modifier, eintmod_names);
1903 CTYPE ("cut-off lengths");
1904 RTYPE ("rcoulomb-switch", ir->rcoulomb_switch, 0.0);
1905 RTYPE ("rcoulomb", ir->rcoulomb, 1.0);
1906 CTYPE ("Relative dielectric constant for the medium and the reaction field");
1907 RTYPE ("epsilon-r", ir->epsilon_r, 1.0);
1908 RTYPE ("epsilon-rf", ir->epsilon_rf, 0.0);
1909 CTYPE ("Method for doing Van der Waals");
1910 EETYPE("vdw-type", ir->vdwtype, evdw_names);
1911 EETYPE("vdw-modifier", ir->vdw_modifier, eintmod_names);
1912 CTYPE ("cut-off lengths");
1913 RTYPE ("rvdw-switch", ir->rvdw_switch, 0.0);
1914 RTYPE ("rvdw", ir->rvdw, 1.0);
1915 CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
1916 EETYPE("DispCorr", ir->eDispCorr, edispc_names);
1917 CTYPE ("Extension of the potential lookup tables beyond the cut-off");
1918 RTYPE ("table-extension", ir->tabext, 1.0);
1919 CTYPE ("Separate tables between energy group pairs");
1920 STYPE ("energygrp-table", is->egptable, NULL);
1921 CTYPE ("Spacing for the PME/PPPM FFT grid");
1922 RTYPE ("fourierspacing", ir->fourier_spacing, 0.12);
1923 CTYPE ("FFT grid size, when a value is 0 fourierspacing will be used");
1924 ITYPE ("fourier-nx", ir->nkx, 0);
1925 ITYPE ("fourier-ny", ir->nky, 0);
1926 ITYPE ("fourier-nz", ir->nkz, 0);
1927 CTYPE ("EWALD/PME/PPPM parameters");
1928 ITYPE ("pme-order", ir->pme_order, 4);
1929 RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
1930 RTYPE ("ewald-rtol-lj", ir->ewald_rtol_lj, 0.001);
1931 EETYPE("lj-pme-comb-rule", ir->ljpme_combination_rule, eljpme_names);
1932 EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
1933 RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
1935 CCTYPE("IMPLICIT SOLVENT ALGORITHM");
1936 EETYPE("implicit-solvent", ir->implicit_solvent, eis_names);
1938 CCTYPE ("GENERALIZED BORN ELECTROSTATICS");
1939 CTYPE ("Algorithm for calculating Born radii");
1940 EETYPE("gb-algorithm", ir->gb_algorithm, egb_names);
1941 CTYPE ("Frequency of calculating the Born radii inside rlist");
1942 ITYPE ("nstgbradii", ir->nstgbradii, 1);
1943 CTYPE ("Cutoff for Born radii calculation; the contribution from atoms");
1944 CTYPE ("between rlist and rgbradii is updated every nstlist steps");
1945 RTYPE ("rgbradii", ir->rgbradii, 1.0);
1946 CTYPE ("Dielectric coefficient of the implicit solvent");
1947 RTYPE ("gb-epsilon-solvent", ir->gb_epsilon_solvent, 80.0);
1948 CTYPE ("Salt concentration in M for Generalized Born models");
1949 RTYPE ("gb-saltconc", ir->gb_saltconc, 0.0);
1950 CTYPE ("Scaling factors used in the OBC GB model. Default values are OBC(II)");
1951 RTYPE ("gb-obc-alpha", ir->gb_obc_alpha, 1.0);
1952 RTYPE ("gb-obc-beta", ir->gb_obc_beta, 0.8);
1953 RTYPE ("gb-obc-gamma", ir->gb_obc_gamma, 4.85);
1954 RTYPE ("gb-dielectric-offset", ir->gb_dielectric_offset, 0.009);
1955 EETYPE("sa-algorithm", ir->sa_algorithm, esa_names);
1956 CTYPE ("Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA");
1957 CTYPE ("The value -1 will set default value for Still/HCT/OBC GB-models.");
1958 RTYPE ("sa-surface-tension", ir->sa_surface_tension, -1);
1960 /* Coupling stuff */
1961 CCTYPE ("OPTIONS FOR WEAK COUPLING ALGORITHMS");
1962 CTYPE ("Temperature coupling");
1963 EETYPE("tcoupl", ir->etc, etcoupl_names);
1964 ITYPE ("nsttcouple", ir->nsttcouple, -1);
1965 ITYPE("nh-chain-length", ir->opts.nhchainlength, 10);
1966 EETYPE("print-nose-hoover-chain-variables", ir->bPrintNHChains, yesno_names);
1967 CTYPE ("Groups to couple separately");
1968 STYPE ("tc-grps", is->tcgrps, NULL);
1969 CTYPE ("Time constant (ps) and reference temperature (K)");
1970 STYPE ("tau-t", is->tau_t, NULL);
1971 STYPE ("ref-t", is->ref_t, NULL);
1972 CTYPE ("pressure coupling");
1973 EETYPE("pcoupl", ir->epc, epcoupl_names);
1974 EETYPE("pcoupltype", ir->epct, epcoupltype_names);
1975 ITYPE ("nstpcouple", ir->nstpcouple, -1);
1976 CTYPE ("Time constant (ps), compressibility (1/bar) and reference P (bar)");
1977 RTYPE ("tau-p", ir->tau_p, 1.0);
1978 STYPE ("compressibility", dumstr[0], NULL);
1979 STYPE ("ref-p", dumstr[1], NULL);
1980 CTYPE ("Scaling of reference coordinates, No, All or COM");
1981 EETYPE ("refcoord-scaling", ir->refcoord_scaling, erefscaling_names);
1984 CCTYPE ("OPTIONS FOR QMMM calculations");
1985 EETYPE("QMMM", ir->bQMMM, yesno_names);
1986 CTYPE ("Groups treated Quantum Mechanically");
1987 STYPE ("QMMM-grps", is->QMMM, NULL);
1988 CTYPE ("QM method");
1989 STYPE("QMmethod", is->QMmethod, NULL);
1990 CTYPE ("QMMM scheme");
1991 EETYPE("QMMMscheme", ir->QMMMscheme, eQMMMscheme_names);
1992 CTYPE ("QM basisset");
1993 STYPE("QMbasis", is->QMbasis, NULL);
1994 CTYPE ("QM charge");
1995 STYPE ("QMcharge", is->QMcharge, NULL);
1996 CTYPE ("QM multiplicity");
1997 STYPE ("QMmult", is->QMmult, NULL);
1998 CTYPE ("Surface Hopping");
1999 STYPE ("SH", is->bSH, NULL);
2000 CTYPE ("CAS space options");
2001 STYPE ("CASorbitals", is->CASorbitals, NULL);
2002 STYPE ("CASelectrons", is->CASelectrons, NULL);
2003 STYPE ("SAon", is->SAon, NULL);
2004 STYPE ("SAoff", is->SAoff, NULL);
2005 STYPE ("SAsteps", is->SAsteps, NULL);
2006 CTYPE ("Scale factor for MM charges");
2007 RTYPE ("MMChargeScaleFactor", ir->scalefactor, 1.0);
2008 CTYPE ("Optimization of QM subsystem");
2009 STYPE ("bOPT", is->bOPT, NULL);
2010 STYPE ("bTS", is->bTS, NULL);
2012 /* Simulated annealing */
2013 CCTYPE("SIMULATED ANNEALING");
2014 CTYPE ("Type of annealing for each temperature group (no/single/periodic)");
2015 STYPE ("annealing", is->anneal, NULL);
2016 CTYPE ("Number of time points to use for specifying annealing in each group");
2017 STYPE ("annealing-npoints", is->anneal_npoints, NULL);
2018 CTYPE ("List of times at the annealing points for each group");
2019 STYPE ("annealing-time", is->anneal_time, NULL);
2020 CTYPE ("Temp. at each annealing point, for each group.");
2021 STYPE ("annealing-temp", is->anneal_temp, NULL);
2024 CCTYPE ("GENERATE VELOCITIES FOR STARTUP RUN");
2025 EETYPE("gen-vel", opts->bGenVel, yesno_names);
2026 RTYPE ("gen-temp", opts->tempi, 300.0);
2027 ITYPE ("gen-seed", opts->seed, -1);
2030 CCTYPE ("OPTIONS FOR BONDS");
2031 EETYPE("constraints", opts->nshake, constraints);
2032 CTYPE ("Type of constraint algorithm");
2033 EETYPE("constraint-algorithm", ir->eConstrAlg, econstr_names);
2034 CTYPE ("Do not constrain the start configuration");
2035 EETYPE("continuation", ir->bContinuation, yesno_names);
2036 CTYPE ("Use successive overrelaxation to reduce the number of shake iterations");
2037 EETYPE("Shake-SOR", ir->bShakeSOR, yesno_names);
2038 CTYPE ("Relative tolerance of shake");
2039 RTYPE ("shake-tol", ir->shake_tol, 0.0001);
2040 CTYPE ("Highest order in the expansion of the constraint coupling matrix");
2041 ITYPE ("lincs-order", ir->nProjOrder, 4);
2042 CTYPE ("Number of iterations in the final step of LINCS. 1 is fine for");
2043 CTYPE ("normal simulations, but use 2 to conserve energy in NVE runs.");
2044 CTYPE ("For energy minimization with constraints it should be 4 to 8.");
2045 ITYPE ("lincs-iter", ir->nLincsIter, 1);
2046 CTYPE ("Lincs will write a warning to the stderr if in one step a bond");
2047 CTYPE ("rotates over more degrees than");
2048 RTYPE ("lincs-warnangle", ir->LincsWarnAngle, 30.0);
2049 CTYPE ("Convert harmonic bonds to morse potentials");
2050 EETYPE("morse", opts->bMorse, yesno_names);
2052 /* Energy group exclusions */
2053 CCTYPE ("ENERGY GROUP EXCLUSIONS");
2054 CTYPE ("Pairs of energy groups for which all non-bonded interactions are excluded");
2055 STYPE ("energygrp-excl", is->egpexcl, NULL);
2059 CTYPE ("Number of walls, type, atom types, densities and box-z scale factor for Ewald");
2060 ITYPE ("nwall", ir->nwall, 0);
2061 EETYPE("wall-type", ir->wall_type, ewt_names);
2062 RTYPE ("wall-r-linpot", ir->wall_r_linpot, -1);
2063 STYPE ("wall-atomtype", is->wall_atomtype, NULL);
2064 STYPE ("wall-density", is->wall_density, NULL);
2065 RTYPE ("wall-ewald-zfac", ir->wall_ewald_zfac, 3);
2068 CCTYPE("COM PULLING");
2069 CTYPE("Pull type: no, umbrella, constraint or constant-force");
2070 EETYPE("pull", ir->ePull, epull_names);
2071 if (ir->ePull != epullNO)
2074 is->pull_grp = read_pullparams(&ninp, &inp, ir->pull, &opts->pull_start, wi);
2077 /* Enforced rotation */
2078 CCTYPE("ENFORCED ROTATION");
2079 CTYPE("Enforced rotation: No or Yes");
2080 EETYPE("rotation", ir->bRot, yesno_names);
2084 is->rot_grp = read_rotparams(&ninp, &inp, ir->rot, wi);
2087 /* Interactive MD */
2089 CCTYPE("Group to display and/or manipulate in interactive MD session");
2090 STYPE ("IMD-group", is->imd_grp, NULL);
2091 if (is->imd_grp[0] != '\0')
2098 CCTYPE("NMR refinement stuff");
2099 CTYPE ("Distance restraints type: No, Simple or Ensemble");
2100 EETYPE("disre", ir->eDisre, edisre_names);
2101 CTYPE ("Force weighting of pairs in one distance restraint: Conservative or Equal");
2102 EETYPE("disre-weighting", ir->eDisreWeighting, edisreweighting_names);
2103 CTYPE ("Use sqrt of the time averaged times the instantaneous violation");
2104 EETYPE("disre-mixed", ir->bDisreMixed, yesno_names);
2105 RTYPE ("disre-fc", ir->dr_fc, 1000.0);
2106 RTYPE ("disre-tau", ir->dr_tau, 0.0);
2107 CTYPE ("Output frequency for pair distances to energy file");
2108 ITYPE ("nstdisreout", ir->nstdisreout, 100);
2109 CTYPE ("Orientation restraints: No or Yes");
2110 EETYPE("orire", opts->bOrire, yesno_names);
2111 CTYPE ("Orientation restraints force constant and tau for time averaging");
2112 RTYPE ("orire-fc", ir->orires_fc, 0.0);
2113 RTYPE ("orire-tau", ir->orires_tau, 0.0);
2114 STYPE ("orire-fitgrp", is->orirefitgrp, NULL);
2115 CTYPE ("Output frequency for trace(SD) and S to energy file");
2116 ITYPE ("nstorireout", ir->nstorireout, 100);
2118 /* free energy variables */
2119 CCTYPE ("Free energy variables");
2120 EETYPE("free-energy", ir->efep, efep_names);
2121 STYPE ("couple-moltype", is->couple_moltype, NULL);
2122 EETYPE("couple-lambda0", opts->couple_lam0, couple_lam);
2123 EETYPE("couple-lambda1", opts->couple_lam1, couple_lam);
2124 EETYPE("couple-intramol", opts->bCoupleIntra, yesno_names);
2126 RTYPE ("init-lambda", fep->init_lambda, -1); /* start with -1 so
2128 it was not entered */
2129 ITYPE ("init-lambda-state", fep->init_fep_state, -1);
2130 RTYPE ("delta-lambda", fep->delta_lambda, 0.0);
2131 ITYPE ("nstdhdl", fep->nstdhdl, 50);
2132 STYPE ("fep-lambdas", is->fep_lambda[efptFEP], NULL);
2133 STYPE ("mass-lambdas", is->fep_lambda[efptMASS], NULL);
2134 STYPE ("coul-lambdas", is->fep_lambda[efptCOUL], NULL);
2135 STYPE ("vdw-lambdas", is->fep_lambda[efptVDW], NULL);
2136 STYPE ("bonded-lambdas", is->fep_lambda[efptBONDED], NULL);
2137 STYPE ("restraint-lambdas", is->fep_lambda[efptRESTRAINT], NULL);
2138 STYPE ("temperature-lambdas", is->fep_lambda[efptTEMPERATURE], NULL);
2139 ITYPE ("calc-lambda-neighbors", fep->lambda_neighbors, 1);
2140 STYPE ("init-lambda-weights", is->lambda_weights, NULL);
2141 EETYPE("dhdl-print-energy", fep->edHdLPrintEnergy, edHdLPrintEnergy_names);
2142 RTYPE ("sc-alpha", fep->sc_alpha, 0.0);
2143 ITYPE ("sc-power", fep->sc_power, 1);
2144 RTYPE ("sc-r-power", fep->sc_r_power, 6.0);
2145 RTYPE ("sc-sigma", fep->sc_sigma, 0.3);
2146 EETYPE("sc-coul", fep->bScCoul, yesno_names);
2147 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2148 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2149 EETYPE("separate-dhdl-file", fep->separate_dhdl_file,
2150 separate_dhdl_file_names);
2151 EETYPE("dhdl-derivatives", fep->dhdl_derivatives, dhdl_derivatives_names);
2152 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2153 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2155 /* Non-equilibrium MD stuff */
2156 CCTYPE("Non-equilibrium MD stuff");
2157 STYPE ("acc-grps", is->accgrps, NULL);
2158 STYPE ("accelerate", is->acc, NULL);
2159 STYPE ("freezegrps", is->freeze, NULL);
2160 STYPE ("freezedim", is->frdim, NULL);
2161 RTYPE ("cos-acceleration", ir->cos_accel, 0);
2162 STYPE ("deform", is->deform, NULL);
2164 /* simulated tempering variables */
2165 CCTYPE("simulated tempering variables");
2166 EETYPE("simulated-tempering", ir->bSimTemp, yesno_names);
2167 EETYPE("simulated-tempering-scaling", ir->simtempvals->eSimTempScale, esimtemp_names);
2168 RTYPE("sim-temp-low", ir->simtempvals->simtemp_low, 300.0);
2169 RTYPE("sim-temp-high", ir->simtempvals->simtemp_high, 300.0);
2171 /* expanded ensemble variables */
2172 if (ir->efep == efepEXPANDED || ir->bSimTemp)
2174 read_expandedparams(&ninp, &inp, expand, wi);
2177 /* Electric fields */
2178 CCTYPE("Electric fields");
2179 CTYPE ("Format is number of terms (int) and for all terms an amplitude (real)");
2180 CTYPE ("and a phase angle (real)");
2181 STYPE ("E-x", is->efield_x, NULL);
2182 STYPE ("E-xt", is->efield_xt, NULL);
2183 STYPE ("E-y", is->efield_y, NULL);
2184 STYPE ("E-yt", is->efield_yt, NULL);
2185 STYPE ("E-z", is->efield_z, NULL);
2186 STYPE ("E-zt", is->efield_zt, NULL);
2188 CCTYPE("Ion/water position swapping for computational electrophysiology setups");
2189 CTYPE("Swap positions along direction: no, X, Y, Z");
2190 EETYPE("swapcoords", ir->eSwapCoords, eSwapTypes_names);
2191 if (ir->eSwapCoords != eswapNO)
2194 CTYPE("Swap attempt frequency");
2195 ITYPE("swap-frequency", ir->swap->nstswap, 1);
2196 CTYPE("Two index groups that contain the compartment-partitioning atoms");
2197 STYPE("split-group0", splitgrp0, NULL);
2198 STYPE("split-group1", splitgrp1, NULL);
2199 CTYPE("Use center of mass of split groups (yes/no), otherwise center of geometry is used");
2200 EETYPE("massw-split0", ir->swap->massw_split[0], yesno_names);
2201 EETYPE("massw-split1", ir->swap->massw_split[1], yesno_names);
2203 CTYPE("Group name of ions that can be exchanged with solvent molecules");
2204 STYPE("swap-group", swapgrp, NULL);
2205 CTYPE("Group name of solvent molecules");
2206 STYPE("solvent-group", solgrp, NULL);
2208 CTYPE("Split cylinder: radius, upper and lower extension (nm) (this will define the channels)");
2209 CTYPE("Note that the split cylinder settings do not have an influence on the swapping protocol,");
2210 CTYPE("however, if correctly defined, the ion permeation events are counted per channel");
2211 RTYPE("cyl0-r", ir->swap->cyl0r, 2.0);
2212 RTYPE("cyl0-up", ir->swap->cyl0u, 1.0);
2213 RTYPE("cyl0-down", ir->swap->cyl0l, 1.0);
2214 RTYPE("cyl1-r", ir->swap->cyl1r, 2.0);
2215 RTYPE("cyl1-up", ir->swap->cyl1u, 1.0);
2216 RTYPE("cyl1-down", ir->swap->cyl1l, 1.0);
2218 CTYPE("Average the number of ions per compartment over these many swap attempt steps");
2219 ITYPE("coupl-steps", ir->swap->nAverage, 10);
2220 CTYPE("Requested number of anions and cations for each of the two compartments");
2221 CTYPE("-1 means fix the numbers as found in time step 0");
2222 ITYPE("anionsA", ir->swap->nanions[0], -1);
2223 ITYPE("cationsA", ir->swap->ncations[0], -1);
2224 ITYPE("anionsB", ir->swap->nanions[1], -1);
2225 ITYPE("cationsB", ir->swap->ncations[1], -1);
2226 CTYPE("Start to swap ions if threshold difference to requested count is reached");
2227 RTYPE("threshold", ir->swap->threshold, 1.0);
2230 /* AdResS defined thingies */
2231 CCTYPE ("AdResS parameters");
2232 EETYPE("adress", ir->bAdress, yesno_names);
2235 snew(ir->adress, 1);
2236 read_adressparams(&ninp, &inp, ir->adress, wi);
2239 /* User defined thingies */
2240 CCTYPE ("User defined thingies");
2241 STYPE ("user1-grps", is->user1, NULL);
2242 STYPE ("user2-grps", is->user2, NULL);
2243 ITYPE ("userint1", ir->userint1, 0);
2244 ITYPE ("userint2", ir->userint2, 0);
2245 ITYPE ("userint3", ir->userint3, 0);
2246 ITYPE ("userint4", ir->userint4, 0);
2247 RTYPE ("userreal1", ir->userreal1, 0);
2248 RTYPE ("userreal2", ir->userreal2, 0);
2249 RTYPE ("userreal3", ir->userreal3, 0);
2250 RTYPE ("userreal4", ir->userreal4, 0);
2253 write_inpfile(mdparout, ninp, inp, FALSE, wi);
2254 for (i = 0; (i < ninp); i++)
2257 sfree(inp[i].value);
2261 /* Process options if necessary */
2262 for (m = 0; m < 2; m++)
2264 for (i = 0; i < 2*DIM; i++)
2273 if (sscanf(dumstr[m], "%lf", &(dumdub[m][XX])) != 1)
2275 warning_error(wi, "Pressure coupling not enough values (I need 1)");
2277 dumdub[m][YY] = dumdub[m][ZZ] = dumdub[m][XX];
2279 case epctSEMIISOTROPIC:
2280 case epctSURFACETENSION:
2281 if (sscanf(dumstr[m], "%lf%lf",
2282 &(dumdub[m][XX]), &(dumdub[m][ZZ])) != 2)
2284 warning_error(wi, "Pressure coupling not enough values (I need 2)");
2286 dumdub[m][YY] = dumdub[m][XX];
2288 case epctANISOTROPIC:
2289 if (sscanf(dumstr[m], "%lf%lf%lf%lf%lf%lf",
2290 &(dumdub[m][XX]), &(dumdub[m][YY]), &(dumdub[m][ZZ]),
2291 &(dumdub[m][3]), &(dumdub[m][4]), &(dumdub[m][5])) != 6)
2293 warning_error(wi, "Pressure coupling not enough values (I need 6)");
2297 gmx_fatal(FARGS, "Pressure coupling type %s not implemented yet",
2298 epcoupltype_names[ir->epct]);
2302 clear_mat(ir->ref_p);
2303 clear_mat(ir->compress);
2304 for (i = 0; i < DIM; i++)
2306 ir->ref_p[i][i] = dumdub[1][i];
2307 ir->compress[i][i] = dumdub[0][i];
2309 if (ir->epct == epctANISOTROPIC)
2311 ir->ref_p[XX][YY] = dumdub[1][3];
2312 ir->ref_p[XX][ZZ] = dumdub[1][4];
2313 ir->ref_p[YY][ZZ] = dumdub[1][5];
2314 if (ir->ref_p[XX][YY] != 0 && ir->ref_p[XX][ZZ] != 0 && ir->ref_p[YY][ZZ] != 0)
2316 warning(wi, "All off-diagonal reference pressures are non-zero. Are you sure you want to apply a threefold shear stress?\n");
2318 ir->compress[XX][YY] = dumdub[0][3];
2319 ir->compress[XX][ZZ] = dumdub[0][4];
2320 ir->compress[YY][ZZ] = dumdub[0][5];
2321 for (i = 0; i < DIM; i++)
2323 for (m = 0; m < i; m++)
2325 ir->ref_p[i][m] = ir->ref_p[m][i];
2326 ir->compress[i][m] = ir->compress[m][i];
2331 if (ir->comm_mode == ecmNO)
2336 opts->couple_moltype = NULL;
2337 if (strlen(is->couple_moltype) > 0)
2339 if (ir->efep != efepNO)
2341 opts->couple_moltype = gmx_strdup(is->couple_moltype);
2342 if (opts->couple_lam0 == opts->couple_lam1)
2344 warning(wi, "The lambda=0 and lambda=1 states for coupling are identical");
2346 if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE ||
2347 opts->couple_lam1 == ecouplamNONE))
2349 warning(wi, "For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used");
2354 warning_note(wi, "Free energy is turned off, so we will not decouple the molecule listed in your input.");
2357 /* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
2358 if (ir->efep != efepNO)
2360 if (fep->delta_lambda > 0)
2362 ir->efep = efepSLOWGROWTH;
2366 if (fep->edHdLPrintEnergy == edHdLPrintEnergyYES)
2368 fep->edHdLPrintEnergy = edHdLPrintEnergyTOTAL;
2369 warning_note(wi, "Old option for dhdl-print-energy given: "
2370 "changing \"yes\" to \"total\"\n");
2373 if (ir->bSimTemp && (fep->edHdLPrintEnergy == edHdLPrintEnergyNO))
2375 /* always print out the energy to dhdl if we are doing
2376 expanded ensemble, since we need the total energy for
2377 analysis if the temperature is changing. In some
2378 conditions one may only want the potential energy, so
2379 we will allow that if the appropriate mdp setting has
2380 been enabled. Otherwise, total it is:
2382 fep->edHdLPrintEnergy = edHdLPrintEnergyTOTAL;
2385 if ((ir->efep != efepNO) || ir->bSimTemp)
2387 ir->bExpanded = FALSE;
2388 if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
2390 ir->bExpanded = TRUE;
2392 do_fep_params(ir, is->fep_lambda, is->lambda_weights);
2393 if (ir->bSimTemp) /* done after fep params */
2395 do_simtemp_params(ir);
2400 ir->fepvals->n_lambda = 0;
2403 /* WALL PARAMETERS */
2405 do_wall_params(ir, is->wall_atomtype, is->wall_density, opts);
2407 /* ORIENTATION RESTRAINT PARAMETERS */
2409 if (opts->bOrire && str_nelem(is->orirefitgrp, MAXPTR, NULL) != 1)
2411 warning_error(wi, "ERROR: Need one orientation restraint fit group\n");
2414 /* DEFORMATION PARAMETERS */
2416 clear_mat(ir->deform);
2417 for (i = 0; i < 6; i++)
2421 m = sscanf(is->deform, "%lf %lf %lf %lf %lf %lf",
2422 &(dumdub[0][0]), &(dumdub[0][1]), &(dumdub[0][2]),
2423 &(dumdub[0][3]), &(dumdub[0][4]), &(dumdub[0][5]));
2424 for (i = 0; i < 3; i++)
2426 ir->deform[i][i] = dumdub[0][i];
2428 ir->deform[YY][XX] = dumdub[0][3];
2429 ir->deform[ZZ][XX] = dumdub[0][4];
2430 ir->deform[ZZ][YY] = dumdub[0][5];
2431 if (ir->epc != epcNO)
2433 for (i = 0; i < 3; i++)
2435 for (j = 0; j <= i; j++)
2437 if (ir->deform[i][j] != 0 && ir->compress[i][j] != 0)
2439 warning_error(wi, "A box element has deform set and compressibility > 0");
2443 for (i = 0; i < 3; i++)
2445 for (j = 0; j < i; j++)
2447 if (ir->deform[i][j] != 0)
2449 for (m = j; m < DIM; m++)
2451 if (ir->compress[m][j] != 0)
2453 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.");
2454 warning(wi, warn_buf);
2462 /* Ion/water position swapping checks */
2463 if (ir->eSwapCoords != eswapNO)
2465 if (ir->swap->nstswap < 1)
2467 warning_error(wi, "swap_frequency must be 1 or larger when ion swapping is requested");
2469 if (ir->swap->nAverage < 1)
2471 warning_error(wi, "coupl_steps must be 1 or larger.\n");
2473 if (ir->swap->threshold < 1.0)
2475 warning_error(wi, "Ion count threshold must be at least 1.\n");
2483 static int search_QMstring(const char *s, int ng, const char *gn[])
2485 /* same as normal search_string, but this one searches QM strings */
2488 for (i = 0; (i < ng); i++)
2490 if (gmx_strcasecmp(s, gn[i]) == 0)
2496 gmx_fatal(FARGS, "this QM method or basisset (%s) is not implemented\n!", s);
2500 } /* search_QMstring */
2502 /* We would like gn to be const as well, but C doesn't allow this */
2503 int search_string(const char *s, int ng, char *gn[])
2507 for (i = 0; (i < ng); i++)
2509 if (gmx_strcasecmp(s, gn[i]) == 0)
2516 "Group %s referenced in the .mdp file was not found in the index file.\n"
2517 "Group names must match either [moleculetype] names or custom index group\n"
2518 "names, in which case you must supply an index file to the '-n' option\n"
2525 static gmx_bool do_numbering(int natoms, gmx_groups_t *groups, int ng, char *ptrs[],
2526 t_blocka *block, char *gnames[],
2527 int gtype, int restnm,
2528 int grptp, gmx_bool bVerbose,
2531 unsigned short *cbuf;
2532 t_grps *grps = &(groups->grps[gtype]);
2533 int i, j, gid, aj, ognr, ntot = 0;
2536 char warn_buf[STRLEN];
2540 fprintf(debug, "Starting numbering %d groups of type %d\n", ng, gtype);
2543 title = gtypes[gtype];
2546 /* Mark all id's as not set */
2547 for (i = 0; (i < natoms); i++)
2552 snew(grps->nm_ind, ng+1); /* +1 for possible rest group */
2553 for (i = 0; (i < ng); i++)
2555 /* Lookup the group name in the block structure */
2556 gid = search_string(ptrs[i], block->nr, gnames);
2557 if ((grptp != egrptpONE) || (i == 0))
2559 grps->nm_ind[grps->nr++] = gid;
2563 fprintf(debug, "Found gid %d for group %s\n", gid, ptrs[i]);
2566 /* Now go over the atoms in the group */
2567 for (j = block->index[gid]; (j < block->index[gid+1]); j++)
2572 /* Range checking */
2573 if ((aj < 0) || (aj >= natoms))
2575 gmx_fatal(FARGS, "Invalid atom number %d in indexfile", aj);
2577 /* Lookup up the old group number */
2581 gmx_fatal(FARGS, "Atom %d in multiple %s groups (%d and %d)",
2582 aj+1, title, ognr+1, i+1);
2586 /* Store the group number in buffer */
2587 if (grptp == egrptpONE)
2600 /* Now check whether we have done all atoms */
2604 if (grptp == egrptpALL)
2606 gmx_fatal(FARGS, "%d atoms are not part of any of the %s groups",
2607 natoms-ntot, title);
2609 else if (grptp == egrptpPART)
2611 sprintf(warn_buf, "%d atoms are not part of any of the %s groups",
2612 natoms-ntot, title);
2613 warning_note(wi, warn_buf);
2615 /* Assign all atoms currently unassigned to a rest group */
2616 for (j = 0; (j < natoms); j++)
2618 if (cbuf[j] == NOGID)
2624 if (grptp != egrptpPART)
2629 "Making dummy/rest group for %s containing %d elements\n",
2630 title, natoms-ntot);
2632 /* Add group name "rest" */
2633 grps->nm_ind[grps->nr] = restnm;
2635 /* Assign the rest name to all atoms not currently assigned to a group */
2636 for (j = 0; (j < natoms); j++)
2638 if (cbuf[j] == NOGID)
2647 if (grps->nr == 1 && (ntot == 0 || ntot == natoms))
2649 /* All atoms are part of one (or no) group, no index required */
2650 groups->ngrpnr[gtype] = 0;
2651 groups->grpnr[gtype] = NULL;
2655 groups->ngrpnr[gtype] = natoms;
2656 snew(groups->grpnr[gtype], natoms);
2657 for (j = 0; (j < natoms); j++)
2659 groups->grpnr[gtype][j] = cbuf[j];
2665 return (bRest && grptp == egrptpPART);
2668 static void calc_nrdf(gmx_mtop_t *mtop, t_inputrec *ir, char **gnames)
2671 gmx_groups_t *groups;
2673 int natoms, ai, aj, i, j, d, g, imin, jmin;
2675 int *nrdf2, *na_vcm, na_tot;
2676 double *nrdf_tc, *nrdf_vcm, nrdf_uc, n_sub = 0;
2677 gmx_mtop_atomloop_all_t aloop;
2679 int mb, mol, ftype, as;
2680 gmx_molblock_t *molb;
2681 gmx_moltype_t *molt;
2684 * First calc 3xnr-atoms for each group
2685 * then subtract half a degree of freedom for each constraint
2687 * Only atoms and nuclei contribute to the degrees of freedom...
2692 groups = &mtop->groups;
2693 natoms = mtop->natoms;
2695 /* Allocate one more for a possible rest group */
2696 /* We need to sum degrees of freedom into doubles,
2697 * since floats give too low nrdf's above 3 million atoms.
2699 snew(nrdf_tc, groups->grps[egcTC].nr+1);
2700 snew(nrdf_vcm, groups->grps[egcVCM].nr+1);
2701 snew(na_vcm, groups->grps[egcVCM].nr+1);
2703 for (i = 0; i < groups->grps[egcTC].nr; i++)
2707 for (i = 0; i < groups->grps[egcVCM].nr+1; i++)
2712 snew(nrdf2, natoms);
2713 aloop = gmx_mtop_atomloop_all_init(mtop);
2714 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
2717 if (atom->ptype == eptAtom || atom->ptype == eptNucleus)
2719 g = ggrpnr(groups, egcFREEZE, i);
2720 /* Double count nrdf for particle i */
2721 for (d = 0; d < DIM; d++)
2723 if (opts->nFreeze[g][d] == 0)
2728 nrdf_tc [ggrpnr(groups, egcTC, i)] += 0.5*nrdf2[i];
2729 nrdf_vcm[ggrpnr(groups, egcVCM, i)] += 0.5*nrdf2[i];
2734 for (mb = 0; mb < mtop->nmolblock; mb++)
2736 molb = &mtop->molblock[mb];
2737 molt = &mtop->moltype[molb->type];
2738 atom = molt->atoms.atom;
2739 for (mol = 0; mol < molb->nmol; mol++)
2741 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
2743 ia = molt->ilist[ftype].iatoms;
2744 for (i = 0; i < molt->ilist[ftype].nr; )
2746 /* Subtract degrees of freedom for the constraints,
2747 * if the particles still have degrees of freedom left.
2748 * If one of the particles is a vsite or a shell, then all
2749 * constraint motion will go there, but since they do not
2750 * contribute to the constraints the degrees of freedom do not
2755 if (((atom[ia[1]].ptype == eptNucleus) ||
2756 (atom[ia[1]].ptype == eptAtom)) &&
2757 ((atom[ia[2]].ptype == eptNucleus) ||
2758 (atom[ia[2]].ptype == eptAtom)))
2776 imin = min(imin, nrdf2[ai]);
2777 jmin = min(jmin, nrdf2[aj]);
2780 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2781 nrdf_tc [ggrpnr(groups, egcTC, aj)] -= 0.5*jmin;
2782 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2783 nrdf_vcm[ggrpnr(groups, egcVCM, aj)] -= 0.5*jmin;
2785 ia += interaction_function[ftype].nratoms+1;
2786 i += interaction_function[ftype].nratoms+1;
2789 ia = molt->ilist[F_SETTLE].iatoms;
2790 for (i = 0; i < molt->ilist[F_SETTLE].nr; )
2792 /* Subtract 1 dof from every atom in the SETTLE */
2793 for (j = 0; j < 3; j++)
2796 imin = min(2, nrdf2[ai]);
2798 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2799 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2804 as += molt->atoms.nr;
2808 if (ir->ePull == epullCONSTRAINT)
2810 /* Correct nrdf for the COM constraints.
2811 * We correct using the TC and VCM group of the first atom
2812 * in the reference and pull group. If atoms in one pull group
2813 * belong to different TC or VCM groups it is anyhow difficult
2814 * to determine the optimal nrdf assignment.
2818 for (i = 0; i < pull->ncoord; i++)
2822 for (j = 0; j < 2; j++)
2824 const t_pull_group *pgrp;
2826 pgrp = &pull->group[pull->coord[i].group[j]];
2830 /* Subtract 1/2 dof from each group */
2832 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2833 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2834 if (nrdf_tc[ggrpnr(groups, egcTC, ai)] < 0)
2836 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)]]);
2841 /* We need to subtract the whole DOF from group j=1 */
2848 if (ir->nstcomm != 0)
2850 /* Subtract 3 from the number of degrees of freedom in each vcm group
2851 * when com translation is removed and 6 when rotation is removed
2854 switch (ir->comm_mode)
2857 n_sub = ndof_com(ir);
2864 gmx_incons("Checking comm_mode");
2867 for (i = 0; i < groups->grps[egcTC].nr; i++)
2869 /* Count the number of atoms of TC group i for every VCM group */
2870 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2875 for (ai = 0; ai < natoms; ai++)
2877 if (ggrpnr(groups, egcTC, ai) == i)
2879 na_vcm[ggrpnr(groups, egcVCM, ai)]++;
2883 /* Correct for VCM removal according to the fraction of each VCM
2884 * group present in this TC group.
2886 nrdf_uc = nrdf_tc[i];
2889 fprintf(debug, "T-group[%d] nrdf_uc = %g, n_sub = %g\n",
2893 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2895 if (nrdf_vcm[j] > n_sub)
2897 nrdf_tc[i] += nrdf_uc*((double)na_vcm[j]/(double)na_tot)*
2898 (nrdf_vcm[j] - n_sub)/nrdf_vcm[j];
2902 fprintf(debug, " nrdf_vcm[%d] = %g, nrdf = %g\n",
2903 j, nrdf_vcm[j], nrdf_tc[i]);
2908 for (i = 0; (i < groups->grps[egcTC].nr); i++)
2910 opts->nrdf[i] = nrdf_tc[i];
2911 if (opts->nrdf[i] < 0)
2916 "Number of degrees of freedom in T-Coupling group %s is %.2f\n",
2917 gnames[groups->grps[egcTC].nm_ind[i]], opts->nrdf[i]);
2926 static void decode_cos(char *s, t_cosines *cosine)
2929 char format[STRLEN], f1[STRLEN];
2941 sscanf(t, "%d", &(cosine->n));
2948 snew(cosine->a, cosine->n);
2949 snew(cosine->phi, cosine->n);
2951 sprintf(format, "%%*d");
2952 for (i = 0; (i < cosine->n); i++)
2955 strcat(f1, "%lf%lf");
2956 if (sscanf(t, f1, &a, &phi) < 2)
2958 gmx_fatal(FARGS, "Invalid input for electric field shift: '%s'", t);
2961 cosine->phi[i] = phi;
2962 strcat(format, "%*lf%*lf");
2969 static gmx_bool do_egp_flag(t_inputrec *ir, gmx_groups_t *groups,
2970 const char *option, const char *val, int flag)
2972 /* The maximum number of energy group pairs would be MAXPTR*(MAXPTR+1)/2.
2973 * But since this is much larger than STRLEN, such a line can not be parsed.
2974 * The real maximum is the number of names that fit in a string: STRLEN/2.
2976 #define EGP_MAX (STRLEN/2)
2977 int nelem, i, j, k, nr;
2978 char *names[EGP_MAX];
2982 gnames = groups->grpname;
2984 nelem = str_nelem(val, EGP_MAX, names);
2987 gmx_fatal(FARGS, "The number of groups for %s is odd", option);
2989 nr = groups->grps[egcENER].nr;
2991 for (i = 0; i < nelem/2; i++)
2995 gmx_strcasecmp(names[2*i], *(gnames[groups->grps[egcENER].nm_ind[j]])))
3001 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
3002 names[2*i], option);
3006 gmx_strcasecmp(names[2*i+1], *(gnames[groups->grps[egcENER].nm_ind[k]])))
3012 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
3013 names[2*i+1], option);
3015 if ((j < nr) && (k < nr))
3017 ir->opts.egp_flags[nr*j+k] |= flag;
3018 ir->opts.egp_flags[nr*k+j] |= flag;
3027 static void make_swap_groups(
3036 int ig = -1, i = 0, j;
3040 /* Just a quick check here, more thorough checks are in mdrun */
3041 if (strcmp(splitg0name, splitg1name) == 0)
3043 gmx_fatal(FARGS, "The split groups can not both be '%s'.", splitg0name);
3046 /* First get the swap group index atoms */
3047 ig = search_string(swapgname, grps->nr, gnames);
3048 swap->nat = grps->index[ig+1] - grps->index[ig];
3051 fprintf(stderr, "Swap group '%s' contains %d atoms.\n", swapgname, swap->nat);
3052 snew(swap->ind, swap->nat);
3053 for (i = 0; i < swap->nat; i++)
3055 swap->ind[i] = grps->a[grps->index[ig]+i];
3060 gmx_fatal(FARGS, "You defined an empty group of atoms for swapping.");
3063 /* Now do so for the split groups */
3064 for (j = 0; j < 2; j++)
3068 splitg = splitg0name;
3072 splitg = splitg1name;
3075 ig = search_string(splitg, grps->nr, gnames);
3076 swap->nat_split[j] = grps->index[ig+1] - grps->index[ig];
3077 if (swap->nat_split[j] > 0)
3079 fprintf(stderr, "Split group %d '%s' contains %d atom%s.\n",
3080 j, splitg, swap->nat_split[j], (swap->nat_split[j] > 1) ? "s" : "");
3081 snew(swap->ind_split[j], swap->nat_split[j]);
3082 for (i = 0; i < swap->nat_split[j]; i++)
3084 swap->ind_split[j][i] = grps->a[grps->index[ig]+i];
3089 gmx_fatal(FARGS, "Split group %d has to contain at least 1 atom!", j);
3093 /* Now get the solvent group index atoms */
3094 ig = search_string(solgname, grps->nr, gnames);
3095 swap->nat_sol = grps->index[ig+1] - grps->index[ig];
3096 if (swap->nat_sol > 0)
3098 fprintf(stderr, "Solvent group '%s' contains %d atoms.\n", solgname, swap->nat_sol);
3099 snew(swap->ind_sol, swap->nat_sol);
3100 for (i = 0; i < swap->nat_sol; i++)
3102 swap->ind_sol[i] = grps->a[grps->index[ig]+i];
3107 gmx_fatal(FARGS, "You defined an empty group of solvent. Cannot exchange ions.");
3112 void make_IMD_group(t_IMD *IMDgroup, char *IMDgname, t_blocka *grps, char **gnames)
3117 ig = search_string(IMDgname, grps->nr, gnames);
3118 IMDgroup->nat = grps->index[ig+1] - grps->index[ig];
3120 if (IMDgroup->nat > 0)
3122 fprintf(stderr, "Group '%s' with %d atoms can be activated for interactive molecular dynamics (IMD).\n",
3123 IMDgname, IMDgroup->nat);
3124 snew(IMDgroup->ind, IMDgroup->nat);
3125 for (i = 0; i < IMDgroup->nat; i++)
3127 IMDgroup->ind[i] = grps->a[grps->index[ig]+i];
3133 void do_index(const char* mdparin, const char *ndx,
3136 t_inputrec *ir, rvec *v,
3140 gmx_groups_t *groups;
3144 char warnbuf[STRLEN], **gnames;
3145 int nr, ntcg, ntau_t, nref_t, nacc, nofg, nSA, nSA_points, nSA_time, nSA_temp;
3148 int nacg, nfreeze, nfrdim, nenergy, nvcm, nuser;
3149 char *ptr1[MAXPTR], *ptr2[MAXPTR], *ptr3[MAXPTR];
3150 int i, j, k, restnm;
3152 gmx_bool bExcl, bTable, bSetTCpar, bAnneal, bRest;
3153 int nQMmethod, nQMbasis, nQMcharge, nQMmult, nbSH, nCASorb, nCASelec,
3154 nSAon, nSAoff, nSAsteps, nQMg, nbOPT, nbTS;
3155 char warn_buf[STRLEN];
3159 fprintf(stderr, "processing index file...\n");
3165 snew(grps->index, 1);
3167 atoms_all = gmx_mtop_global_atoms(mtop);
3168 analyse(&atoms_all, grps, &gnames, FALSE, TRUE);
3169 free_t_atoms(&atoms_all, FALSE);
3173 grps = init_index(ndx, &gnames);
3176 groups = &mtop->groups;
3177 natoms = mtop->natoms;
3178 symtab = &mtop->symtab;
3180 snew(groups->grpname, grps->nr+1);
3182 for (i = 0; (i < grps->nr); i++)
3184 groups->grpname[i] = put_symtab(symtab, gnames[i]);
3186 groups->grpname[i] = put_symtab(symtab, "rest");
3188 srenew(gnames, grps->nr+1);
3189 gnames[restnm] = *(groups->grpname[i]);
3190 groups->ngrpname = grps->nr+1;
3192 set_warning_line(wi, mdparin, -1);
3194 ntau_t = str_nelem(is->tau_t, MAXPTR, ptr1);
3195 nref_t = str_nelem(is->ref_t, MAXPTR, ptr2);
3196 ntcg = str_nelem(is->tcgrps, MAXPTR, ptr3);
3197 if ((ntau_t != ntcg) || (nref_t != ntcg))
3199 gmx_fatal(FARGS, "Invalid T coupling input: %d groups, %d ref-t values and "
3200 "%d tau-t values", ntcg, nref_t, ntau_t);
3203 bSetTCpar = (ir->etc || EI_SD(ir->eI) || ir->eI == eiBD || EI_TPI(ir->eI));
3204 do_numbering(natoms, groups, ntcg, ptr3, grps, gnames, egcTC,
3205 restnm, bSetTCpar ? egrptpALL : egrptpALL_GENREST, bVerbose, wi);
3206 nr = groups->grps[egcTC].nr;
3208 snew(ir->opts.nrdf, nr);
3209 snew(ir->opts.tau_t, nr);
3210 snew(ir->opts.ref_t, nr);
3211 if (ir->eI == eiBD && ir->bd_fric == 0)
3213 fprintf(stderr, "bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
3220 gmx_fatal(FARGS, "Not enough ref-t and tau-t values!");
3224 for (i = 0; (i < nr); i++)
3226 ir->opts.tau_t[i] = strtod(ptr1[i], NULL);
3227 if ((ir->eI == eiBD || ir->eI == eiSD2) && ir->opts.tau_t[i] <= 0)
3229 sprintf(warn_buf, "With integrator %s tau-t should be larger than 0", ei_names[ir->eI]);
3230 warning_error(wi, warn_buf);
3233 if (ir->etc != etcVRESCALE && ir->opts.tau_t[i] == 0)
3235 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.");
3238 if (ir->opts.tau_t[i] >= 0)
3240 tau_min = min(tau_min, ir->opts.tau_t[i]);
3243 if (ir->etc != etcNO && ir->nsttcouple == -1)
3245 ir->nsttcouple = ir_optimal_nsttcouple(ir);
3250 if ((ir->etc == etcNOSEHOOVER) && (ir->epc == epcBERENDSEN))
3252 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");
3254 if ((ir->epc == epcMTTK) && (ir->etc > etcNO))
3256 if (ir->nstpcouple != ir->nsttcouple)
3258 int mincouple = min(ir->nstpcouple, ir->nsttcouple);
3259 ir->nstpcouple = ir->nsttcouple = mincouple;
3260 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);
3261 warning_note(wi, warn_buf);
3265 /* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
3266 primarily for testing purposes, and does not work with temperature coupling other than 1 */
3268 if (ETC_ANDERSEN(ir->etc))
3270 if (ir->nsttcouple != 1)
3273 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");
3274 warning_note(wi, warn_buf);
3277 nstcmin = tcouple_min_integration_steps(ir->etc);
3280 if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin)
3282 sprintf(warn_buf, "For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
3283 ETCOUPLTYPE(ir->etc),
3285 ir->nsttcouple*ir->delta_t);
3286 warning(wi, warn_buf);
3289 for (i = 0; (i < nr); i++)
3291 ir->opts.ref_t[i] = strtod(ptr2[i], NULL);
3292 if (ir->opts.ref_t[i] < 0)
3294 gmx_fatal(FARGS, "ref-t for group %d negative", i);
3297 /* set the lambda mc temperature to the md integrator temperature (which should be defined
3298 if we are in this conditional) if mc_temp is negative */
3299 if (ir->expandedvals->mc_temp < 0)
3301 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */
3305 /* Simulated annealing for each group. There are nr groups */
3306 nSA = str_nelem(is->anneal, MAXPTR, ptr1);
3307 if (nSA == 1 && (ptr1[0][0] == 'n' || ptr1[0][0] == 'N'))
3311 if (nSA > 0 && nSA != nr)
3313 gmx_fatal(FARGS, "Not enough annealing values: %d (for %d groups)\n", nSA, nr);
3317 snew(ir->opts.annealing, nr);
3318 snew(ir->opts.anneal_npoints, nr);
3319 snew(ir->opts.anneal_time, nr);
3320 snew(ir->opts.anneal_temp, nr);
3321 for (i = 0; i < nr; i++)
3323 ir->opts.annealing[i] = eannNO;
3324 ir->opts.anneal_npoints[i] = 0;
3325 ir->opts.anneal_time[i] = NULL;
3326 ir->opts.anneal_temp[i] = NULL;
3331 for (i = 0; i < nr; i++)
3333 if (ptr1[i][0] == 'n' || ptr1[i][0] == 'N')
3335 ir->opts.annealing[i] = eannNO;
3337 else if (ptr1[i][0] == 's' || ptr1[i][0] == 'S')
3339 ir->opts.annealing[i] = eannSINGLE;
3342 else if (ptr1[i][0] == 'p' || ptr1[i][0] == 'P')
3344 ir->opts.annealing[i] = eannPERIODIC;
3350 /* Read the other fields too */
3351 nSA_points = str_nelem(is->anneal_npoints, MAXPTR, ptr1);
3352 if (nSA_points != nSA)
3354 gmx_fatal(FARGS, "Found %d annealing-npoints values for %d groups\n", nSA_points, nSA);
3356 for (k = 0, i = 0; i < nr; i++)
3358 ir->opts.anneal_npoints[i] = strtol(ptr1[i], NULL, 10);
3359 if (ir->opts.anneal_npoints[i] == 1)
3361 gmx_fatal(FARGS, "Please specify at least a start and an end point for annealing\n");
3363 snew(ir->opts.anneal_time[i], ir->opts.anneal_npoints[i]);
3364 snew(ir->opts.anneal_temp[i], ir->opts.anneal_npoints[i]);
3365 k += ir->opts.anneal_npoints[i];
3368 nSA_time = str_nelem(is->anneal_time, MAXPTR, ptr1);
3371 gmx_fatal(FARGS, "Found %d annealing-time values, wanter %d\n", nSA_time, k);
3373 nSA_temp = str_nelem(is->anneal_temp, MAXPTR, ptr2);
3376 gmx_fatal(FARGS, "Found %d annealing-temp values, wanted %d\n", nSA_temp, k);
3379 for (i = 0, k = 0; i < nr; i++)
3382 for (j = 0; j < ir->opts.anneal_npoints[i]; j++)
3384 ir->opts.anneal_time[i][j] = strtod(ptr1[k], NULL);
3385 ir->opts.anneal_temp[i][j] = strtod(ptr2[k], NULL);
3388 if (ir->opts.anneal_time[i][0] > (ir->init_t+GMX_REAL_EPS))
3390 gmx_fatal(FARGS, "First time point for annealing > init_t.\n");
3396 if (ir->opts.anneal_time[i][j] < ir->opts.anneal_time[i][j-1])
3398 gmx_fatal(FARGS, "Annealing timepoints out of order: t=%f comes after t=%f\n",
3399 ir->opts.anneal_time[i][j], ir->opts.anneal_time[i][j-1]);
3402 if (ir->opts.anneal_temp[i][j] < 0)
3404 gmx_fatal(FARGS, "Found negative temperature in annealing: %f\n", ir->opts.anneal_temp[i][j]);
3409 /* Print out some summary information, to make sure we got it right */
3410 for (i = 0, k = 0; i < nr; i++)
3412 if (ir->opts.annealing[i] != eannNO)
3414 j = groups->grps[egcTC].nm_ind[i];
3415 fprintf(stderr, "Simulated annealing for group %s: %s, %d timepoints\n",
3416 *(groups->grpname[j]), eann_names[ir->opts.annealing[i]],
3417 ir->opts.anneal_npoints[i]);
3418 fprintf(stderr, "Time (ps) Temperature (K)\n");
3419 /* All terms except the last one */
3420 for (j = 0; j < (ir->opts.anneal_npoints[i]-1); j++)
3422 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3425 /* Finally the last one */
3426 j = ir->opts.anneal_npoints[i]-1;
3427 if (ir->opts.annealing[i] == eannSINGLE)
3429 fprintf(stderr, "%9.1f- %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3433 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3434 if (fabs(ir->opts.anneal_temp[i][j]-ir->opts.anneal_temp[i][0]) > GMX_REAL_EPS)
3436 warning_note(wi, "There is a temperature jump when your annealing loops back.\n");
3445 if (ir->ePull != epullNO)
3447 make_pull_groups(ir->pull, is->pull_grp, grps, gnames);
3449 make_pull_coords(ir->pull);
3454 make_rotation_groups(ir->rot, is->rot_grp, grps, gnames);
3457 if (ir->eSwapCoords != eswapNO)
3459 make_swap_groups(ir->swap, swapgrp, splitgrp0, splitgrp1, solgrp, grps, gnames);
3462 /* Make indices for IMD session */
3465 make_IMD_group(ir->imd, is->imd_grp, grps, gnames);
3468 nacc = str_nelem(is->acc, MAXPTR, ptr1);
3469 nacg = str_nelem(is->accgrps, MAXPTR, ptr2);
3470 if (nacg*DIM != nacc)
3472 gmx_fatal(FARGS, "Invalid Acceleration input: %d groups and %d acc. values",
3475 do_numbering(natoms, groups, nacg, ptr2, grps, gnames, egcACC,
3476 restnm, egrptpALL_GENREST, bVerbose, wi);
3477 nr = groups->grps[egcACC].nr;
3478 snew(ir->opts.acc, nr);
3479 ir->opts.ngacc = nr;
3481 for (i = k = 0; (i < nacg); i++)
3483 for (j = 0; (j < DIM); j++, k++)
3485 ir->opts.acc[i][j] = strtod(ptr1[k], NULL);
3488 for (; (i < nr); i++)
3490 for (j = 0; (j < DIM); j++)
3492 ir->opts.acc[i][j] = 0;
3496 nfrdim = str_nelem(is->frdim, MAXPTR, ptr1);
3497 nfreeze = str_nelem(is->freeze, MAXPTR, ptr2);
3498 if (nfrdim != DIM*nfreeze)
3500 gmx_fatal(FARGS, "Invalid Freezing input: %d groups and %d freeze values",
3503 do_numbering(natoms, groups, nfreeze, ptr2, grps, gnames, egcFREEZE,
3504 restnm, egrptpALL_GENREST, bVerbose, wi);
3505 nr = groups->grps[egcFREEZE].nr;
3506 ir->opts.ngfrz = nr;
3507 snew(ir->opts.nFreeze, nr);
3508 for (i = k = 0; (i < nfreeze); i++)
3510 for (j = 0; (j < DIM); j++, k++)
3512 ir->opts.nFreeze[i][j] = (gmx_strncasecmp(ptr1[k], "Y", 1) == 0);
3513 if (!ir->opts.nFreeze[i][j])
3515 if (gmx_strncasecmp(ptr1[k], "N", 1) != 0)
3517 sprintf(warnbuf, "Please use Y(ES) or N(O) for freezedim only "
3518 "(not %s)", ptr1[k]);
3519 warning(wi, warn_buf);
3524 for (; (i < nr); i++)
3526 for (j = 0; (j < DIM); j++)
3528 ir->opts.nFreeze[i][j] = 0;
3532 nenergy = str_nelem(is->energy, MAXPTR, ptr1);
3533 do_numbering(natoms, groups, nenergy, ptr1, grps, gnames, egcENER,
3534 restnm, egrptpALL_GENREST, bVerbose, wi);
3535 add_wall_energrps(groups, ir->nwall, symtab);
3536 ir->opts.ngener = groups->grps[egcENER].nr;
3537 nvcm = str_nelem(is->vcm, MAXPTR, ptr1);
3539 do_numbering(natoms, groups, nvcm, ptr1, grps, gnames, egcVCM,
3540 restnm, nvcm == 0 ? egrptpALL_GENREST : egrptpPART, bVerbose, wi);
3543 warning(wi, "Some atoms are not part of any center of mass motion removal group.\n"
3544 "This may lead to artifacts.\n"
3545 "In most cases one should use one group for the whole system.");
3548 /* Now we have filled the freeze struct, so we can calculate NRDF */
3549 calc_nrdf(mtop, ir, gnames);
3555 /* Must check per group! */
3556 for (i = 0; (i < ir->opts.ngtc); i++)
3558 ntot += ir->opts.nrdf[i];
3560 if (ntot != (DIM*natoms))
3562 fac = sqrt(ntot/(DIM*natoms));
3565 fprintf(stderr, "Scaling velocities by a factor of %.3f to account for constraints\n"
3566 "and removal of center of mass motion\n", fac);
3568 for (i = 0; (i < natoms); i++)
3570 svmul(fac, v[i], v[i]);
3575 nuser = str_nelem(is->user1, MAXPTR, ptr1);
3576 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser1,
3577 restnm, egrptpALL_GENREST, bVerbose, wi);
3578 nuser = str_nelem(is->user2, MAXPTR, ptr1);
3579 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser2,
3580 restnm, egrptpALL_GENREST, bVerbose, wi);
3581 nuser = str_nelem(is->x_compressed_groups, MAXPTR, ptr1);
3582 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcCompressedX,
3583 restnm, egrptpONE, bVerbose, wi);
3584 nofg = str_nelem(is->orirefitgrp, MAXPTR, ptr1);
3585 do_numbering(natoms, groups, nofg, ptr1, grps, gnames, egcORFIT,
3586 restnm, egrptpALL_GENREST, bVerbose, wi);
3588 /* QMMM input processing */
3589 nQMg = str_nelem(is->QMMM, MAXPTR, ptr1);
3590 nQMmethod = str_nelem(is->QMmethod, MAXPTR, ptr2);
3591 nQMbasis = str_nelem(is->QMbasis, MAXPTR, ptr3);
3592 if ((nQMmethod != nQMg) || (nQMbasis != nQMg))
3594 gmx_fatal(FARGS, "Invalid QMMM input: %d groups %d basissets"
3595 " and %d methods\n", nQMg, nQMbasis, nQMmethod);
3597 /* group rest, if any, is always MM! */
3598 do_numbering(natoms, groups, nQMg, ptr1, grps, gnames, egcQMMM,
3599 restnm, egrptpALL_GENREST, bVerbose, wi);
3600 nr = nQMg; /*atoms->grps[egcQMMM].nr;*/
3601 ir->opts.ngQM = nQMg;
3602 snew(ir->opts.QMmethod, nr);
3603 snew(ir->opts.QMbasis, nr);
3604 for (i = 0; i < nr; i++)
3606 /* input consists of strings: RHF CASSCF PM3 .. These need to be
3607 * converted to the corresponding enum in names.c
3609 ir->opts.QMmethod[i] = search_QMstring(ptr2[i], eQMmethodNR,
3611 ir->opts.QMbasis[i] = search_QMstring(ptr3[i], eQMbasisNR,
3615 nQMmult = str_nelem(is->QMmult, MAXPTR, ptr1);
3616 nQMcharge = str_nelem(is->QMcharge, MAXPTR, ptr2);
3617 nbSH = str_nelem(is->bSH, MAXPTR, ptr3);
3618 snew(ir->opts.QMmult, nr);
3619 snew(ir->opts.QMcharge, nr);
3620 snew(ir->opts.bSH, nr);
3622 for (i = 0; i < nr; i++)
3624 ir->opts.QMmult[i] = strtol(ptr1[i], NULL, 10);
3625 ir->opts.QMcharge[i] = strtol(ptr2[i], NULL, 10);
3626 ir->opts.bSH[i] = (gmx_strncasecmp(ptr3[i], "Y", 1) == 0);
3629 nCASelec = str_nelem(is->CASelectrons, MAXPTR, ptr1);
3630 nCASorb = str_nelem(is->CASorbitals, MAXPTR, ptr2);
3631 snew(ir->opts.CASelectrons, nr);
3632 snew(ir->opts.CASorbitals, nr);
3633 for (i = 0; i < nr; i++)
3635 ir->opts.CASelectrons[i] = strtol(ptr1[i], NULL, 10);
3636 ir->opts.CASorbitals[i] = strtol(ptr2[i], NULL, 10);
3638 /* special optimization options */
3640 nbOPT = str_nelem(is->bOPT, MAXPTR, ptr1);
3641 nbTS = str_nelem(is->bTS, MAXPTR, ptr2);
3642 snew(ir->opts.bOPT, nr);
3643 snew(ir->opts.bTS, nr);
3644 for (i = 0; i < nr; i++)
3646 ir->opts.bOPT[i] = (gmx_strncasecmp(ptr1[i], "Y", 1) == 0);
3647 ir->opts.bTS[i] = (gmx_strncasecmp(ptr2[i], "Y", 1) == 0);
3649 nSAon = str_nelem(is->SAon, MAXPTR, ptr1);
3650 nSAoff = str_nelem(is->SAoff, MAXPTR, ptr2);
3651 nSAsteps = str_nelem(is->SAsteps, MAXPTR, ptr3);
3652 snew(ir->opts.SAon, nr);
3653 snew(ir->opts.SAoff, nr);
3654 snew(ir->opts.SAsteps, nr);
3656 for (i = 0; i < nr; i++)
3658 ir->opts.SAon[i] = strtod(ptr1[i], NULL);
3659 ir->opts.SAoff[i] = strtod(ptr2[i], NULL);
3660 ir->opts.SAsteps[i] = strtol(ptr3[i], NULL, 10);
3662 /* end of QMMM input */
3666 for (i = 0; (i < egcNR); i++)
3668 fprintf(stderr, "%-16s has %d element(s):", gtypes[i], groups->grps[i].nr);
3669 for (j = 0; (j < groups->grps[i].nr); j++)
3671 fprintf(stderr, " %s", *(groups->grpname[groups->grps[i].nm_ind[j]]));
3673 fprintf(stderr, "\n");
3677 nr = groups->grps[egcENER].nr;
3678 snew(ir->opts.egp_flags, nr*nr);
3680 bExcl = do_egp_flag(ir, groups, "energygrp-excl", is->egpexcl, EGP_EXCL);
3681 if (bExcl && ir->cutoff_scheme == ecutsVERLET)
3683 warning_error(wi, "Energy group exclusions are not (yet) implemented for the Verlet scheme");
3685 if (bExcl && EEL_FULL(ir->coulombtype))
3687 warning(wi, "Can not exclude the lattice Coulomb energy between energy groups");
3690 bTable = do_egp_flag(ir, groups, "energygrp-table", is->egptable, EGP_TABLE);
3691 if (bTable && !(ir->vdwtype == evdwUSER) &&
3692 !(ir->coulombtype == eelUSER) && !(ir->coulombtype == eelPMEUSER) &&
3693 !(ir->coulombtype == eelPMEUSERSWITCH))
3695 gmx_fatal(FARGS, "Can only have energy group pair tables in combination with user tables for VdW and/or Coulomb");
3698 decode_cos(is->efield_x, &(ir->ex[XX]));
3699 decode_cos(is->efield_xt, &(ir->et[XX]));
3700 decode_cos(is->efield_y, &(ir->ex[YY]));
3701 decode_cos(is->efield_yt, &(ir->et[YY]));
3702 decode_cos(is->efield_z, &(ir->ex[ZZ]));
3703 decode_cos(is->efield_zt, &(ir->et[ZZ]));
3707 do_adress_index(ir->adress, groups, gnames, &(ir->opts), wi);
3710 for (i = 0; (i < grps->nr); i++)
3722 static void check_disre(gmx_mtop_t *mtop)
3724 gmx_ffparams_t *ffparams;
3725 t_functype *functype;
3727 int i, ndouble, ftype;
3728 int label, old_label;
3730 if (gmx_mtop_ftype_count(mtop, F_DISRES) > 0)
3732 ffparams = &mtop->ffparams;
3733 functype = ffparams->functype;
3734 ip = ffparams->iparams;
3737 for (i = 0; i < ffparams->ntypes; i++)
3739 ftype = functype[i];
3740 if (ftype == F_DISRES)
3742 label = ip[i].disres.label;
3743 if (label == old_label)
3745 fprintf(stderr, "Distance restraint index %d occurs twice\n", label);
3753 gmx_fatal(FARGS, "Found %d double distance restraint indices,\n"
3754 "probably the parameters for multiple pairs in one restraint "
3755 "are not identical\n", ndouble);
3760 static gmx_bool absolute_reference(t_inputrec *ir, gmx_mtop_t *sys,
3761 gmx_bool posres_only,
3765 gmx_mtop_ilistloop_t iloop;
3775 for (d = 0; d < DIM; d++)
3777 AbsRef[d] = (d < ndof_com(ir) ? 0 : 1);
3779 /* Check for freeze groups */
3780 for (g = 0; g < ir->opts.ngfrz; g++)
3782 for (d = 0; d < DIM; d++)
3784 if (ir->opts.nFreeze[g][d] != 0)
3792 /* Check for position restraints */
3793 iloop = gmx_mtop_ilistloop_init(sys);
3794 while (gmx_mtop_ilistloop_next(iloop, &ilist, &nmol))
3797 (AbsRef[XX] == 0 || AbsRef[YY] == 0 || AbsRef[ZZ] == 0))
3799 for (i = 0; i < ilist[F_POSRES].nr; i += 2)
3801 pr = &sys->ffparams.iparams[ilist[F_POSRES].iatoms[i]];
3802 for (d = 0; d < DIM; d++)
3804 if (pr->posres.fcA[d] != 0)
3810 for (i = 0; i < ilist[F_FBPOSRES].nr; i += 2)
3812 /* Check for flat-bottom posres */
3813 pr = &sys->ffparams.iparams[ilist[F_FBPOSRES].iatoms[i]];
3814 if (pr->fbposres.k != 0)
3816 switch (pr->fbposres.geom)
3818 case efbposresSPHERE:
3819 AbsRef[XX] = AbsRef[YY] = AbsRef[ZZ] = 1;
3821 case efbposresCYLINDER:
3822 AbsRef[XX] = AbsRef[YY] = 1;
3824 case efbposresX: /* d=XX */
3825 case efbposresY: /* d=YY */
3826 case efbposresZ: /* d=ZZ */
3827 d = pr->fbposres.geom - efbposresX;
3831 gmx_fatal(FARGS, " Invalid geometry for flat-bottom position restraint.\n"
3832 "Expected nr between 1 and %d. Found %d\n", efbposresNR-1,
3840 return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
3844 check_combination_rule_differences(const gmx_mtop_t *mtop, int state,
3845 gmx_bool *bC6ParametersWorkWithGeometricRules,
3846 gmx_bool *bC6ParametersWorkWithLBRules,
3847 gmx_bool *bLBRulesPossible)
3849 int ntypes, tpi, tpj, thisLBdiff, thisgeomdiff;
3852 double geometricdiff, LBdiff;
3853 double c6i, c6j, c12i, c12j;
3854 double c6, c6_geometric, c6_LB;
3855 double sigmai, sigmaj, epsi, epsj;
3856 gmx_bool bCanDoLBRules, bCanDoGeometricRules;
3859 /* A tolerance of 1e-5 seems reasonable for (possibly hand-typed)
3860 * force-field floating point parameters.
3863 ptr = getenv("GMX_LJCOMB_TOL");
3868 sscanf(ptr, "%lf", &dbl);
3872 *bC6ParametersWorkWithLBRules = TRUE;
3873 *bC6ParametersWorkWithGeometricRules = TRUE;
3874 bCanDoLBRules = TRUE;
3875 bCanDoGeometricRules = TRUE;
3876 ntypes = mtop->ffparams.atnr;
3877 snew(typecount, ntypes);
3878 gmx_mtop_count_atomtypes(mtop, state, typecount);
3879 geometricdiff = LBdiff = 0.0;
3880 *bLBRulesPossible = TRUE;
3881 for (tpi = 0; tpi < ntypes; ++tpi)
3883 c6i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c6;
3884 c12i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c12;
3885 for (tpj = tpi; tpj < ntypes; ++tpj)
3887 c6j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c6;
3888 c12j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c12;
3889 c6 = mtop->ffparams.iparams[ntypes * tpi + tpj].lj.c6;
3890 c6_geometric = sqrt(c6i * c6j);
3891 if (!gmx_numzero(c6_geometric))
3893 if (!gmx_numzero(c12i) && !gmx_numzero(c12j))
3895 sigmai = pow(c12i / c6i, 1.0/6.0);
3896 sigmaj = pow(c12j / c6j, 1.0/6.0);
3897 epsi = c6i * c6i /(4.0 * c12i);
3898 epsj = c6j * c6j /(4.0 * c12j);
3899 c6_LB = 4.0 * pow(epsi * epsj, 1.0/2.0) * pow(0.5 * (sigmai + sigmaj), 6);
3903 *bLBRulesPossible = FALSE;
3904 c6_LB = c6_geometric;
3906 bCanDoLBRules = gmx_within_tol(c6_LB, c6, tol);
3909 if (FALSE == bCanDoLBRules)
3911 *bC6ParametersWorkWithLBRules = FALSE;
3914 bCanDoGeometricRules = gmx_within_tol(c6_geometric, c6, tol);
3916 if (FALSE == bCanDoGeometricRules)
3918 *bC6ParametersWorkWithGeometricRules = FALSE;
3926 check_combination_rules(const t_inputrec *ir, const gmx_mtop_t *mtop,
3930 gmx_bool bLBRulesPossible, bC6ParametersWorkWithGeometricRules, bC6ParametersWorkWithLBRules;
3932 check_combination_rule_differences(mtop, 0,
3933 &bC6ParametersWorkWithGeometricRules,
3934 &bC6ParametersWorkWithLBRules,
3936 if (ir->ljpme_combination_rule == eljpmeLB)
3938 if (FALSE == bC6ParametersWorkWithLBRules || FALSE == bLBRulesPossible)
3940 warning(wi, "You are using arithmetic-geometric combination rules "
3941 "in LJ-PME, but your non-bonded C6 parameters do not "
3942 "follow these rules.");
3947 if (FALSE == bC6ParametersWorkWithGeometricRules)
3949 if (ir->eDispCorr != edispcNO)
3951 warning_note(wi, "You are using geometric combination rules in "
3952 "LJ-PME, but your non-bonded C6 parameters do "
3953 "not follow these rules. "
3954 "This will introduce very small errors in the forces and energies in "
3955 "your simulations. Dispersion correction will correct total energy "
3956 "and/or pressure for isotropic systems, but not forces or surface tensions.");
3960 warning_note(wi, "You are using geometric combination rules in "
3961 "LJ-PME, but your non-bonded C6 parameters do "
3962 "not follow these rules. "
3963 "This will introduce very small errors in the forces and energies in "
3964 "your simulations. If your system is homogeneous, consider using dispersion correction "
3965 "for the total energy and pressure.");
3971 void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
3974 char err_buf[STRLEN];
3975 int i, m, c, nmol, npct;
3976 gmx_bool bCharge, bAcc;
3977 real gdt_max, *mgrp, mt;
3979 gmx_mtop_atomloop_block_t aloopb;
3980 gmx_mtop_atomloop_all_t aloop;
3983 char warn_buf[STRLEN];
3985 set_warning_line(wi, mdparin, -1);
3987 if (ir->cutoff_scheme == ecutsVERLET &&
3988 ir->verletbuf_tol > 0 &&
3990 ((EI_MD(ir->eI) || EI_SD(ir->eI)) &&
3991 (ir->etc == etcVRESCALE || ir->etc == etcBERENDSEN)))
3993 /* Check if a too small Verlet buffer might potentially
3994 * cause more drift than the thermostat can couple off.
3996 /* Temperature error fraction for warning and suggestion */
3997 const real T_error_warn = 0.002;
3998 const real T_error_suggest = 0.001;
3999 /* For safety: 2 DOF per atom (typical with constraints) */
4000 const real nrdf_at = 2;
4001 real T, tau, max_T_error;
4006 for (i = 0; i < ir->opts.ngtc; i++)
4008 T = max(T, ir->opts.ref_t[i]);
4009 tau = max(tau, ir->opts.tau_t[i]);
4013 /* This is a worst case estimate of the temperature error,
4014 * assuming perfect buffer estimation and no cancelation
4015 * of errors. The factor 0.5 is because energy distributes
4016 * equally over Ekin and Epot.
4018 max_T_error = 0.5*tau*ir->verletbuf_tol/(nrdf_at*BOLTZ*T);
4019 if (max_T_error > T_error_warn)
4021 sprintf(warn_buf, "With a verlet-buffer-tolerance of %g kJ/mol/ps, a reference temperature of %g and a tau_t of %g, your temperature might be off by up to %.1f%%. To ensure the error is below %.1f%%, decrease verlet-buffer-tolerance to %.0e or decrease tau_t.",
4022 ir->verletbuf_tol, T, tau,
4024 100*T_error_suggest,
4025 ir->verletbuf_tol*T_error_suggest/max_T_error);
4026 warning(wi, warn_buf);
4031 if (ETC_ANDERSEN(ir->etc))
4035 for (i = 0; i < ir->opts.ngtc; i++)
4037 sprintf(err_buf, "all tau_t must currently be equal using Andersen temperature control, violated for group %d", i);
4038 CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
4039 sprintf(err_buf, "all tau_t must be postive using Andersen temperature control, tau_t[%d]=%10.6f",
4040 i, ir->opts.tau_t[i]);
4041 CHECK(ir->opts.tau_t[i] < 0);
4044 for (i = 0; i < ir->opts.ngtc; i++)
4046 int nsteps = (int)(ir->opts.tau_t[i]/ir->delta_t);
4047 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);
4048 CHECK((nsteps % ir->nstcomm) && (ir->etc == etcANDERSENMASSIVE));
4052 if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD &&
4053 ir->comm_mode == ecmNO &&
4054 !(absolute_reference(ir, sys, FALSE, AbsRef) || ir->nsteps <= 10) &&
4055 !ETC_ANDERSEN(ir->etc))
4057 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");
4060 /* Check for pressure coupling with absolute position restraints */
4061 if (ir->epc != epcNO && ir->refcoord_scaling == erscNO)
4063 absolute_reference(ir, sys, TRUE, AbsRef);
4065 for (m = 0; m < DIM; m++)
4067 if (AbsRef[m] && norm2(ir->compress[m]) > 0)
4069 warning(wi, "You are using pressure coupling with absolute position restraints, this will give artifacts. Use the refcoord_scaling option.");
4077 aloopb = gmx_mtop_atomloop_block_init(sys);
4078 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
4080 if (atom->q != 0 || atom->qB != 0)
4088 if (EEL_FULL(ir->coulombtype))
4091 "You are using full electrostatics treatment %s for a system without charges.\n"
4092 "This costs a lot of performance for just processing zeros, consider using %s instead.\n",
4093 EELTYPE(ir->coulombtype), EELTYPE(eelCUT));
4094 warning(wi, err_buf);
4099 if (ir->coulombtype == eelCUT && ir->rcoulomb > 0 && !ir->implicit_solvent)
4102 "You are using a plain Coulomb cut-off, which might produce artifacts.\n"
4103 "You might want to consider using %s electrostatics.\n",
4105 warning_note(wi, err_buf);
4109 /* Check if combination rules used in LJ-PME are the same as in the force field */
4110 if (EVDW_PME(ir->vdwtype))
4112 check_combination_rules(ir, sys, wi);
4115 /* Generalized reaction field */
4116 if (ir->opts.ngtc == 0)
4118 sprintf(err_buf, "No temperature coupling while using coulombtype %s",
4120 CHECK(ir->coulombtype == eelGRF);
4124 sprintf(err_buf, "When using coulombtype = %s"
4125 " ref-t for temperature coupling should be > 0",
4127 CHECK((ir->coulombtype == eelGRF) && (ir->opts.ref_t[0] <= 0));
4130 if (ir->eI == eiSD2)
4132 sprintf(warn_buf, "The stochastic dynamics integrator %s is deprecated, since\n"
4133 "it is slower than integrator %s and is slightly less accurate\n"
4134 "with constraints. Use the %s integrator.",
4135 ei_names[ir->eI], ei_names[eiSD1], ei_names[eiSD1]);
4136 warning_note(wi, warn_buf);
4140 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4142 for (m = 0; (m < DIM); m++)
4144 if (fabs(ir->opts.acc[i][m]) > 1e-6)
4153 snew(mgrp, sys->groups.grps[egcACC].nr);
4154 aloop = gmx_mtop_atomloop_all_init(sys);
4155 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
4157 mgrp[ggrpnr(&sys->groups, egcACC, i)] += atom->m;
4160 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4162 for (m = 0; (m < DIM); m++)
4164 acc[m] += ir->opts.acc[i][m]*mgrp[i];
4168 for (m = 0; (m < DIM); m++)
4170 if (fabs(acc[m]) > 1e-6)
4172 const char *dim[DIM] = { "X", "Y", "Z" };
4174 "Net Acceleration in %s direction, will %s be corrected\n",
4175 dim[m], ir->nstcomm != 0 ? "" : "not");
4176 if (ir->nstcomm != 0 && m < ndof_com(ir))
4179 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4181 ir->opts.acc[i][m] -= acc[m];
4189 if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0 &&
4190 !gmx_within_tol(sys->ffparams.reppow, 12.0, 10*GMX_DOUBLE_EPS))
4192 gmx_fatal(FARGS, "Soft-core interactions are only supported with VdW repulsion power 12");
4195 if (ir->ePull != epullNO)
4197 gmx_bool bPullAbsoluteRef;
4199 bPullAbsoluteRef = FALSE;
4200 for (i = 0; i < ir->pull->ncoord; i++)
4202 bPullAbsoluteRef = bPullAbsoluteRef ||
4203 ir->pull->coord[i].group[0] == 0 ||
4204 ir->pull->coord[i].group[1] == 0;
4206 if (bPullAbsoluteRef)
4208 absolute_reference(ir, sys, FALSE, AbsRef);
4209 for (m = 0; m < DIM; m++)
4211 if (ir->pull->dim[m] && !AbsRef[m])
4213 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.");
4219 if (ir->pull->eGeom == epullgDIRPBC)
4221 for (i = 0; i < 3; i++)
4223 for (m = 0; m <= i; m++)
4225 if ((ir->epc != epcNO && ir->compress[i][m] != 0) ||
4226 ir->deform[i][m] != 0)
4228 for (c = 0; c < ir->pull->ncoord; c++)
4230 if (ir->pull->coord[c].vec[m] != 0)
4232 gmx_fatal(FARGS, "Can not have dynamic box while using pull geometry '%s' (dim %c)", EPULLGEOM(ir->pull->eGeom), 'x'+m);
4244 void double_check(t_inputrec *ir, matrix box, gmx_bool bConstr, warninp_t wi)
4248 char warn_buf[STRLEN];
4251 ptr = check_box(ir->ePBC, box);
4254 warning_error(wi, ptr);
4257 if (bConstr && ir->eConstrAlg == econtSHAKE)
4259 if (ir->shake_tol <= 0.0)
4261 sprintf(warn_buf, "ERROR: shake-tol must be > 0 instead of %g\n",
4263 warning_error(wi, warn_buf);
4266 if (IR_TWINRANGE(*ir) && ir->nstlist > 1)
4268 sprintf(warn_buf, "With twin-range cut-off's and SHAKE the virial and the pressure are incorrect.");
4269 if (ir->epc == epcNO)
4271 warning(wi, warn_buf);
4275 warning_error(wi, warn_buf);
4280 if ( (ir->eConstrAlg == econtLINCS) && bConstr)
4282 /* If we have Lincs constraints: */
4283 if (ir->eI == eiMD && ir->etc == etcNO &&
4284 ir->eConstrAlg == econtLINCS && ir->nLincsIter == 1)
4286 sprintf(warn_buf, "For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
4287 warning_note(wi, warn_buf);
4290 if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder < 8))
4292 sprintf(warn_buf, "For accurate %s with LINCS constraints, lincs-order should be 8 or more.", ei_names[ir->eI]);
4293 warning_note(wi, warn_buf);
4295 if (ir->epc == epcMTTK)
4297 warning_error(wi, "MTTK not compatible with lincs -- use shake instead.");
4301 if (bConstr && ir->epc == epcMTTK)
4303 warning_note(wi, "MTTK with constraints is deprecated, and will be removed in GROMACS 5.1");
4306 if (ir->LincsWarnAngle > 90.0)
4308 sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");
4309 warning(wi, warn_buf);
4310 ir->LincsWarnAngle = 90.0;
4313 if (ir->ePBC != epbcNONE)
4315 if (ir->nstlist == 0)
4317 warning(wi, "With nstlist=0 atoms are only put into the box at step 0, therefore drifting atoms might cause the simulation to crash.");
4319 bTWIN = (ir->rlistlong > ir->rlist);
4320 if (ir->ns_type == ensGRID)
4322 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
4324 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",
4325 bTWIN ? (ir->rcoulomb == ir->rlistlong ? "rcoulomb" : "rvdw") : "rlist");
4326 warning_error(wi, warn_buf);
4331 min_size = min(box[XX][XX], min(box[YY][YY], box[ZZ][ZZ]));
4332 if (2*ir->rlistlong >= min_size)
4334 sprintf(warn_buf, "ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist.");
4335 warning_error(wi, warn_buf);
4338 fprintf(stderr, "Grid search might allow larger cut-off's than simple search with triclinic boxes.");
4345 void check_chargegroup_radii(const gmx_mtop_t *mtop, const t_inputrec *ir,
4349 real rvdw1, rvdw2, rcoul1, rcoul2;
4350 char warn_buf[STRLEN];
4352 calc_chargegroup_radii(mtop, x, &rvdw1, &rvdw2, &rcoul1, &rcoul2);
4356 printf("Largest charge group radii for Van der Waals: %5.3f, %5.3f nm\n",
4361 printf("Largest charge group radii for Coulomb: %5.3f, %5.3f nm\n",
4367 if (rvdw1 + rvdw2 > ir->rlist ||
4368 rcoul1 + rcoul2 > ir->rlist)
4371 "The sum of the two largest charge group radii (%f) "
4372 "is larger than rlist (%f)\n",
4373 max(rvdw1+rvdw2, rcoul1+rcoul2), ir->rlist);
4374 warning(wi, warn_buf);
4378 /* Here we do not use the zero at cut-off macro,
4379 * since user defined interactions might purposely
4380 * not be zero at the cut-off.
4382 if (ir_vdw_is_zero_at_cutoff(ir) &&
4383 rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw)
4385 sprintf(warn_buf, "The sum of the two largest charge group "
4386 "radii (%f) is larger than %s (%f) - rvdw (%f).\n"
4387 "With exact cut-offs, better performance can be "
4388 "obtained with cutoff-scheme = %s, because it "
4389 "does not use charge groups at all.",
4391 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4392 ir->rlistlong, ir->rvdw,
4393 ecutscheme_names[ecutsVERLET]);
4396 warning(wi, warn_buf);
4400 warning_note(wi, warn_buf);
4403 if (ir_coulomb_is_zero_at_cutoff(ir) &&
4404 rcoul1 + rcoul2 > ir->rlistlong - ir->rcoulomb)
4406 sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than %s (%f) - rcoulomb (%f).\n"
4407 "With exact cut-offs, better performance can be obtained with cutoff-scheme = %s, because it does not use charge groups at all.",
4409 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4410 ir->rlistlong, ir->rcoulomb,
4411 ecutscheme_names[ecutsVERLET]);
4414 warning(wi, warn_buf);
4418 warning_note(wi, warn_buf);