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49 #include "gmx_fatal.h"
62 #include "mtop_util.h"
63 #include "chargegroup.h"
65 #include "calc_verletbuf.h"
70 /* Resource parameters
71 * Do not change any of these until you read the instruction
72 * in readinp.h. Some cpp's do not take spaces after the backslash
73 * (like the c-shell), which will give you a very weird compiler
77 typedef struct t_inputrec_strings
79 char tcgrps[STRLEN], tau_t[STRLEN], ref_t[STRLEN],
80 acc[STRLEN], accgrps[STRLEN], freeze[STRLEN], frdim[STRLEN],
81 energy[STRLEN], user1[STRLEN], user2[STRLEN], vcm[STRLEN], x_compressed_groups[STRLEN],
82 couple_moltype[STRLEN], orirefitgrp[STRLEN], egptable[STRLEN], egpexcl[STRLEN],
83 wall_atomtype[STRLEN], wall_density[STRLEN], deform[STRLEN], QMMM[STRLEN];
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 */
239 /* Strange macro: first one fills the err_buf, and then one can check
240 * the condition, which will print the message and increase the error
243 #define CHECK(b) _low_check(b, err_buf, wi)
244 char err_buf[256], warn_buf[STRLEN];
250 t_lambda *fep = ir->fepvals;
251 t_expanded *expand = ir->expandedvals;
253 set_warning_line(wi, mdparin, -1);
255 /* BASIC CUT-OFF STUFF */
256 if (ir->rcoulomb < 0)
258 warning_error(wi, "rcoulomb should be >= 0");
262 warning_error(wi, "rvdw should be >= 0");
265 !(ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0))
267 warning_error(wi, "rlist should be >= 0");
270 process_interaction_modifier(ir, &ir->coulomb_modifier);
271 process_interaction_modifier(ir, &ir->vdw_modifier);
273 if (ir->cutoff_scheme == ecutsGROUP)
275 /* BASIC CUT-OFF STUFF */
276 if (ir->rlist == 0 ||
277 !((ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > ir->rlist) ||
278 (ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > ir->rlist)))
280 /* No switched potential and/or no twin-range:
281 * we can set the long-range cut-off to the maximum of the other cut-offs.
283 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
285 else if (ir->rlistlong < 0)
287 ir->rlistlong = max_cutoff(ir->rlist, max_cutoff(ir->rvdw, ir->rcoulomb));
288 sprintf(warn_buf, "rlistlong was not set, setting it to %g (no buffer)",
290 warning(wi, warn_buf);
292 if (ir->rlistlong == 0 && ir->ePBC != epbcNONE)
294 warning_error(wi, "Can not have an infinite cut-off with PBC");
296 if (ir->rlistlong > 0 && (ir->rlist == 0 || ir->rlistlong < ir->rlist))
298 warning_error(wi, "rlistlong can not be shorter than rlist");
300 if (IR_TWINRANGE(*ir) && ir->nstlist <= 0)
302 warning_error(wi, "Can not have nstlist<=0 with twin-range interactions");
306 if (ir->rlistlong == ir->rlist)
310 else if (ir->rlistlong > ir->rlist && ir->nstcalclr == 0)
312 warning_error(wi, "With different cutoffs for electrostatics and VdW, nstcalclr must be -1 or a positive number");
315 if (ir->cutoff_scheme == ecutsVERLET)
319 /* Normal Verlet type neighbor-list, currently only limited feature support */
320 if (inputrec2nboundeddim(ir) < 3)
322 warning_error(wi, "With Verlet lists only full pbc or pbc=xy with walls is supported");
324 if (ir->rcoulomb != ir->rvdw)
326 warning_error(wi, "With Verlet lists rcoulomb!=rvdw is not supported");
328 if (ir->vdwtype != evdwCUT)
330 warning_error(wi, "With Verlet lists only cut-off LJ interactions are supported");
332 if (!(ir->coulombtype == eelCUT ||
333 (EEL_RF(ir->coulombtype) && ir->coulombtype != eelRF_NEC) ||
334 EEL_PME(ir->coulombtype) || ir->coulombtype == eelEWALD))
336 warning_error(wi, "With Verlet lists only cut-off, reaction-field, PME and Ewald electrostatics are supported");
339 if (ir->nstlist <= 0)
341 warning_error(wi, "With Verlet lists nstlist should be larger than 0");
344 if (ir->nstlist < 10)
346 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.");
349 rc_max = max(ir->rvdw, ir->rcoulomb);
351 if (ir->verletbuf_tol <= 0)
353 if (ir->verletbuf_tol == 0)
355 warning_error(wi, "Can not have Verlet buffer tolerance of exactly 0");
358 if (ir->rlist < rc_max)
360 warning_error(wi, "With verlet lists rlist can not be smaller than rvdw or rcoulomb");
363 if (ir->rlist == rc_max && ir->nstlist > 1)
365 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.");
370 if (ir->rlist > rc_max)
372 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.");
375 if (ir->nstlist == 1)
377 /* No buffer required */
382 if (EI_DYNAMICS(ir->eI))
384 if (inputrec2nboundeddim(ir) < 3)
386 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.");
388 /* Set rlist temporarily so we can continue processing */
393 /* Set the buffer to 5% of the cut-off */
394 ir->rlist = (1.0 + verlet_buffer_ratio_nodynamics)*rc_max;
399 /* No twin-range calculations with Verlet lists */
400 ir->rlistlong = ir->rlist;
403 if (ir->nstcalclr == -1)
405 /* if rlist=rlistlong, this will later be changed to nstcalclr=0 */
406 ir->nstcalclr = ir->nstlist;
408 else if (ir->nstcalclr > 0)
410 if (ir->nstlist > 0 && (ir->nstlist % ir->nstcalclr != 0))
412 warning_error(wi, "nstlist must be evenly divisible by nstcalclr. Use nstcalclr = -1 to automatically follow nstlist");
415 else if (ir->nstcalclr < -1)
417 warning_error(wi, "nstcalclr must be a positive number (divisor of nstcalclr), or -1 to follow nstlist.");
420 if (EEL_PME(ir->coulombtype) && ir->rcoulomb > ir->rvdw && ir->nstcalclr > 1)
422 warning_error(wi, "When used with PME, the long-range component of twin-range interactions must be updated every step (nstcalclr)");
425 /* GENERAL INTEGRATOR STUFF */
426 if (!(ir->eI == eiMD || EI_VV(ir->eI)))
430 if (ir->eI == eiVVAK)
432 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]);
433 warning_note(wi, warn_buf);
435 if (!EI_DYNAMICS(ir->eI))
439 if (EI_DYNAMICS(ir->eI))
441 if (ir->nstcalcenergy < 0)
443 ir->nstcalcenergy = ir_optimal_nstcalcenergy(ir);
444 if (ir->nstenergy != 0 && ir->nstenergy < ir->nstcalcenergy)
446 /* nstcalcenergy larger than nstener does not make sense.
447 * We ideally want nstcalcenergy=nstener.
451 ir->nstcalcenergy = lcd(ir->nstenergy, ir->nstlist);
455 ir->nstcalcenergy = ir->nstenergy;
459 else if ( (ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy) ||
460 (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
461 (ir->nstcalcenergy > ir->fepvals->nstdhdl) ) )
464 const char *nsten = "nstenergy";
465 const char *nstdh = "nstdhdl";
466 const char *min_name = nsten;
467 int min_nst = ir->nstenergy;
469 /* find the smallest of ( nstenergy, nstdhdl ) */
470 if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0 &&
471 (ir->fepvals->nstdhdl < ir->nstenergy) )
473 min_nst = ir->fepvals->nstdhdl;
476 /* If the user sets nstenergy small, we should respect that */
478 "Setting nstcalcenergy (%d) equal to %s (%d)",
479 ir->nstcalcenergy, min_name, min_nst);
480 warning_note(wi, warn_buf);
481 ir->nstcalcenergy = min_nst;
484 if (ir->epc != epcNO)
486 if (ir->nstpcouple < 0)
488 ir->nstpcouple = ir_optimal_nstpcouple(ir);
491 if (IR_TWINRANGE(*ir))
493 check_nst("nstlist", ir->nstlist,
494 "nstcalcenergy", &ir->nstcalcenergy, wi);
495 if (ir->epc != epcNO)
497 check_nst("nstlist", ir->nstlist,
498 "nstpcouple", &ir->nstpcouple, wi);
502 if (ir->nstcalcenergy > 0)
504 if (ir->efep != efepNO)
506 /* nstdhdl should be a multiple of nstcalcenergy */
507 check_nst("nstcalcenergy", ir->nstcalcenergy,
508 "nstdhdl", &ir->fepvals->nstdhdl, wi);
509 /* nstexpanded should be a multiple of nstcalcenergy */
510 check_nst("nstcalcenergy", ir->nstcalcenergy,
511 "nstexpanded", &ir->expandedvals->nstexpanded, wi);
513 /* for storing exact averages nstenergy should be
514 * a multiple of nstcalcenergy
516 check_nst("nstcalcenergy", ir->nstcalcenergy,
517 "nstenergy", &ir->nstenergy, wi);
522 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
523 ir->bContinuation && ir->ld_seed != -1)
525 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)");
531 sprintf(err_buf, "TPI only works with pbc = %s", epbc_names[epbcXYZ]);
532 CHECK(ir->ePBC != epbcXYZ);
533 sprintf(err_buf, "TPI only works with ns = %s", ens_names[ensGRID]);
534 CHECK(ir->ns_type != ensGRID);
535 sprintf(err_buf, "with TPI nstlist should be larger than zero");
536 CHECK(ir->nstlist <= 0);
537 sprintf(err_buf, "TPI does not work with full electrostatics other than PME");
538 CHECK(EEL_FULL(ir->coulombtype) && !EEL_PME(ir->coulombtype));
542 if ( (opts->nshake > 0) && (opts->bMorse) )
545 "Using morse bond-potentials while constraining bonds is useless");
546 warning(wi, warn_buf);
549 if ((EI_SD(ir->eI) || ir->eI == eiBD) &&
550 ir->bContinuation && ir->ld_seed != -1)
552 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)");
554 /* verify simulated tempering options */
558 gmx_bool bAllTempZero = TRUE;
559 for (i = 0; i < fep->n_lambda; i++)
561 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]);
562 CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
563 if (fep->all_lambda[efptTEMPERATURE][i] > 0)
565 bAllTempZero = FALSE;
568 sprintf(err_buf, "if simulated tempering is on, temperature-lambdas may not be all zero");
569 CHECK(bAllTempZero == TRUE);
571 sprintf(err_buf, "Simulated tempering is currently only compatible with md-vv");
572 CHECK(ir->eI != eiVV);
574 /* check compatability of the temperature coupling with simulated tempering */
576 if (ir->etc == etcNOSEHOOVER)
578 sprintf(warn_buf, "Nose-Hoover based temperature control such as [%s] my not be entirelyconsistent with simulated tempering", etcoupl_names[ir->etc]);
579 warning_note(wi, warn_buf);
582 /* check that the temperatures make sense */
584 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);
585 CHECK(ir->simtempvals->simtemp_high <= ir->simtempvals->simtemp_low);
587 sprintf(err_buf, "Higher simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_high);
588 CHECK(ir->simtempvals->simtemp_high <= 0);
590 sprintf(err_buf, "Lower simulated tempering temperature (%g) must be >= zero", ir->simtempvals->simtemp_low);
591 CHECK(ir->simtempvals->simtemp_low <= 0);
594 /* verify free energy options */
596 if (ir->efep != efepNO)
599 sprintf(err_buf, "The soft-core power is %d and can only be 1 or 2",
601 CHECK(fep->sc_alpha != 0 && fep->sc_power != 1 && fep->sc_power != 2);
603 sprintf(err_buf, "The soft-core sc-r-power is %d and can only be 6 or 48",
604 (int)fep->sc_r_power);
605 CHECK(fep->sc_alpha != 0 && fep->sc_r_power != 6.0 && fep->sc_r_power != 48.0);
607 sprintf(err_buf, "Can't use postive delta-lambda (%g) if initial state/lambda does not start at zero", fep->delta_lambda);
608 CHECK(fep->delta_lambda > 0 && ((fep->init_fep_state > 0) || (fep->init_lambda > 0)));
610 sprintf(err_buf, "Can't use postive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
611 CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
613 sprintf(err_buf, "Can only use expanded ensemble with md-vv for now; should be supported for other integrators in 5.0");
614 CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
616 sprintf(err_buf, "Free-energy not implemented for Ewald");
617 CHECK(ir->coulombtype == eelEWALD);
619 /* check validty of lambda inputs */
620 if (fep->n_lambda == 0)
622 /* Clear output in case of no states:*/
623 sprintf(err_buf, "init-lambda-state set to %d: no lambda states are defined.", fep->init_fep_state);
624 CHECK((fep->init_fep_state >= 0) && (fep->n_lambda == 0));
628 sprintf(err_buf, "initial thermodynamic state %d does not exist, only goes to %d", fep->init_fep_state, fep->n_lambda-1);
629 CHECK((fep->init_fep_state >= fep->n_lambda));
632 sprintf(err_buf, "Lambda state must be set, either with init-lambda-state or with init-lambda");
633 CHECK((fep->init_fep_state < 0) && (fep->init_lambda < 0));
635 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",
636 fep->init_lambda, fep->init_fep_state);
637 CHECK((fep->init_fep_state >= 0) && (fep->init_lambda >= 0));
641 if ((fep->init_lambda >= 0) && (fep->delta_lambda == 0))
645 for (i = 0; i < efptNR; i++)
647 if (fep->separate_dvdl[i])
652 if (n_lambda_terms > 1)
654 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.");
655 warning(wi, warn_buf);
658 if (n_lambda_terms < 2 && fep->n_lambda > 0)
661 "init-lambda is deprecated for setting lambda state (except for slow growth). Use init-lambda-state instead.");
665 for (j = 0; j < efptNR; j++)
667 for (i = 0; i < fep->n_lambda; i++)
669 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]);
670 CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
674 if ((fep->sc_alpha > 0) && (!fep->bScCoul))
676 for (i = 0; i < fep->n_lambda; i++)
678 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],
679 fep->all_lambda[efptCOUL][i]);
680 CHECK((fep->sc_alpha > 0) &&
681 (((fep->all_lambda[efptCOUL][i] > 0.0) &&
682 (fep->all_lambda[efptCOUL][i] < 1.0)) &&
683 ((fep->all_lambda[efptVDW][i] > 0.0) &&
684 (fep->all_lambda[efptVDW][i] < 1.0))));
688 if ((fep->bScCoul) && (EEL_PME(ir->coulombtype)))
690 real sigma, lambda, r_sc;
693 /* Maximum estimate for A and B charges equal with lambda power 1 */
695 r_sc = pow(lambda*fep->sc_alpha*pow(sigma/ir->rcoulomb, fep->sc_r_power) + 1.0, 1.0/fep->sc_r_power);
696 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.",
698 sigma, lambda, r_sc - 1.0, ir->ewald_rtol);
699 warning_note(wi, warn_buf);
702 /* Free Energy Checks -- In an ideal world, slow growth and FEP would
703 be treated differently, but that's the next step */
705 for (i = 0; i < efptNR; i++)
707 for (j = 0; j < fep->n_lambda; j++)
709 sprintf(err_buf, "%s[%d] must be between 0 and 1", efpt_names[i], j);
710 CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
715 if ((ir->bSimTemp) || (ir->efep == efepEXPANDED))
718 expand = ir->expandedvals;
720 /* checking equilibration of weights inputs for validity */
722 sprintf(err_buf, "weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal to %s",
723 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
724 CHECK((expand->equil_n_at_lam > 0) && (expand->elmceq != elmceqNUMATLAM));
726 sprintf(err_buf, "weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to %s",
727 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
728 CHECK((expand->equil_samples > 0) && (expand->elmceq != elmceqSAMPLES));
730 sprintf(err_buf, "weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
731 expand->equil_steps, elmceq_names[elmceqSTEPS]);
732 CHECK((expand->equil_steps > 0) && (expand->elmceq != elmceqSTEPS));
734 sprintf(err_buf, "weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
735 expand->equil_samples, elmceq_names[elmceqWLDELTA]);
736 CHECK((expand->equil_wl_delta > 0) && (expand->elmceq != elmceqWLDELTA));
738 sprintf(err_buf, "weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
739 expand->equil_ratio, elmceq_names[elmceqRATIO]);
740 CHECK((expand->equil_ratio > 0) && (expand->elmceq != elmceqRATIO));
742 sprintf(err_buf, "weight-equil-number-all-lambda (%d) must be a positive integer if lmc-weights-equil=%s",
743 expand->equil_n_at_lam, elmceq_names[elmceqNUMATLAM]);
744 CHECK((expand->equil_n_at_lam <= 0) && (expand->elmceq == elmceqNUMATLAM));
746 sprintf(err_buf, "weight-equil-number-samples (%d) must be a positive integer if lmc-weights-equil=%s",
747 expand->equil_samples, elmceq_names[elmceqSAMPLES]);
748 CHECK((expand->equil_samples <= 0) && (expand->elmceq == elmceqSAMPLES));
750 sprintf(err_buf, "weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
751 expand->equil_steps, elmceq_names[elmceqSTEPS]);
752 CHECK((expand->equil_steps <= 0) && (expand->elmceq == elmceqSTEPS));
754 sprintf(err_buf, "weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
755 expand->equil_wl_delta, elmceq_names[elmceqWLDELTA]);
756 CHECK((expand->equil_wl_delta <= 0) && (expand->elmceq == elmceqWLDELTA));
758 sprintf(err_buf, "weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
759 expand->equil_ratio, elmceq_names[elmceqRATIO]);
760 CHECK((expand->equil_ratio <= 0) && (expand->elmceq == elmceqRATIO));
762 sprintf(err_buf, "lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
763 elmceq_names[elmceqWLDELTA], elamstats_names[elamstatsWL], elamstats_names[elamstatsWWL]);
764 CHECK((expand->elmceq == elmceqWLDELTA) && (!EWL(expand->elamstats)));
766 sprintf(err_buf, "lmc-repeats (%d) must be greater than 0", expand->lmc_repeats);
767 CHECK((expand->lmc_repeats <= 0));
768 sprintf(err_buf, "minimum-var-min (%d) must be greater than 0", expand->minvarmin);
769 CHECK((expand->minvarmin <= 0));
770 sprintf(err_buf, "weight-c-range (%d) must be greater or equal to 0", expand->c_range);
771 CHECK((expand->c_range < 0));
772 sprintf(err_buf, "init-lambda-state (%d) must be zero if lmc-forced-nstart (%d)> 0 and lmc-move != 'no'",
773 fep->init_fep_state, expand->lmc_forced_nstart);
774 CHECK((fep->init_fep_state != 0) && (expand->lmc_forced_nstart > 0) && (expand->elmcmove != elmcmoveNO));
775 sprintf(err_buf, "lmc-forced-nstart (%d) must not be negative", expand->lmc_forced_nstart);
776 CHECK((expand->lmc_forced_nstart < 0));
777 sprintf(err_buf, "init-lambda-state (%d) must be in the interval [0,number of lambdas)", fep->init_fep_state);
778 CHECK((fep->init_fep_state < 0) || (fep->init_fep_state >= fep->n_lambda));
780 sprintf(err_buf, "init-wl-delta (%f) must be greater than or equal to 0", expand->init_wl_delta);
781 CHECK((expand->init_wl_delta < 0));
782 sprintf(err_buf, "wl-ratio (%f) must be between 0 and 1", expand->wl_ratio);
783 CHECK((expand->wl_ratio <= 0) || (expand->wl_ratio >= 1));
784 sprintf(err_buf, "wl-scale (%f) must be between 0 and 1", expand->wl_scale);
785 CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
787 /* if there is no temperature control, we need to specify an MC temperature */
788 sprintf(err_buf, "If there is no temperature control, and lmc-mcmove!= 'no',mc_temperature must be set to a positive number");
789 if (expand->nstTij > 0)
791 sprintf(err_buf, "nst-transition-matrix (%d) must be an integer multiple of nstlog (%d)",
792 expand->nstTij, ir->nstlog);
793 CHECK((mod(expand->nstTij, ir->nstlog) != 0));
798 sprintf(err_buf, "walls only work with pbc=%s", epbc_names[epbcXY]);
799 CHECK(ir->nwall && ir->ePBC != epbcXY);
802 if (ir->ePBC != epbcXYZ && ir->nwall != 2)
804 if (ir->ePBC == epbcNONE)
806 if (ir->epc != epcNO)
808 warning(wi, "Turning off pressure coupling for vacuum system");
814 sprintf(err_buf, "Can not have pressure coupling with pbc=%s",
815 epbc_names[ir->ePBC]);
816 CHECK(ir->epc != epcNO);
818 sprintf(err_buf, "Can not have Ewald with pbc=%s", epbc_names[ir->ePBC]);
819 CHECK(EEL_FULL(ir->coulombtype));
821 sprintf(err_buf, "Can not have dispersion correction with pbc=%s",
822 epbc_names[ir->ePBC]);
823 CHECK(ir->eDispCorr != edispcNO);
826 if (ir->rlist == 0.0)
828 sprintf(err_buf, "can only have neighborlist cut-off zero (=infinite)\n"
829 "with coulombtype = %s or coulombtype = %s\n"
830 "without periodic boundary conditions (pbc = %s) and\n"
831 "rcoulomb and rvdw set to zero",
832 eel_names[eelCUT], eel_names[eelUSER], epbc_names[epbcNONE]);
833 CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER)) ||
834 (ir->ePBC != epbcNONE) ||
835 (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
839 warning_error(wi, "Can not have heuristic neighborlist updates without cut-off");
843 warning_note(wi, "Simulating without cut-offs is usually (slightly) faster with nstlist=0, nstype=simple and particle decomposition");
848 if (ir->nstcomm == 0)
850 ir->comm_mode = ecmNO;
852 if (ir->comm_mode != ecmNO)
856 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");
857 ir->nstcomm = abs(ir->nstcomm);
860 if (ir->nstcalcenergy > 0 && ir->nstcomm < ir->nstcalcenergy)
862 warning_note(wi, "nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting nstcomm to nstcalcenergy");
863 ir->nstcomm = ir->nstcalcenergy;
866 if (ir->comm_mode == ecmANGULAR)
868 sprintf(err_buf, "Can not remove the rotation around the center of mass with periodic molecules");
869 CHECK(ir->bPeriodicMols);
870 if (ir->ePBC != epbcNONE)
872 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).");
877 if (EI_STATE_VELOCITY(ir->eI) && ir->ePBC == epbcNONE && ir->comm_mode != ecmANGULAR)
879 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.");
882 sprintf(err_buf, "Twin-range neighbour searching (NS) with simple NS"
883 " algorithm not implemented");
884 CHECK(((ir->rcoulomb > ir->rlist) || (ir->rvdw > ir->rlist))
885 && (ir->ns_type == ensSIMPLE));
887 /* TEMPERATURE COUPLING */
888 if (ir->etc == etcYES)
890 ir->etc = etcBERENDSEN;
891 warning_note(wi, "Old option for temperature coupling given: "
892 "changing \"yes\" to \"Berendsen\"\n");
895 if ((ir->etc == etcNOSEHOOVER) || (ir->epc == epcMTTK))
897 if (ir->opts.nhchainlength < 1)
899 sprintf(warn_buf, "number of Nose-Hoover chains (currently %d) cannot be less than 1,reset to 1\n", ir->opts.nhchainlength);
900 ir->opts.nhchainlength = 1;
901 warning(wi, warn_buf);
904 if (ir->etc == etcNOSEHOOVER && !EI_VV(ir->eI) && ir->opts.nhchainlength > 1)
906 warning_note(wi, "leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1");
907 ir->opts.nhchainlength = 1;
912 ir->opts.nhchainlength = 0;
915 if (ir->eI == eiVVAK)
917 sprintf(err_buf, "%s implemented primarily for validation, and requires nsttcouple = 1 and nstpcouple = 1.",
919 CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
922 if (ETC_ANDERSEN(ir->etc))
924 sprintf(err_buf, "%s temperature control not supported for integrator %s.", etcoupl_names[ir->etc], ei_names[ir->eI]);
925 CHECK(!(EI_VV(ir->eI)));
927 for (i = 0; i < ir->opts.ngtc; i++)
929 sprintf(err_buf, "all tau_t must currently be equal using Andersen temperature control, violated for group %d", i);
930 CHECK(ir->opts.tau_t[0] != ir->opts.tau_t[i]);
931 sprintf(err_buf, "all tau_t must be postive using Andersen temperature control, tau_t[%d]=%10.6f",
932 i, ir->opts.tau_t[i]);
933 CHECK(ir->opts.tau_t[i] < 0);
935 if (ir->nstcomm > 0 && (ir->etc == etcANDERSEN))
937 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]);
938 warning_note(wi, warn_buf);
941 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]);
942 CHECK(ir->nstcomm > 1 && (ir->etc == etcANDERSEN));
944 for (i = 0; i < ir->opts.ngtc; i++)
946 int nsteps = (int)(ir->opts.tau_t[i]/ir->delta_t);
947 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);
948 CHECK((nsteps % ir->nstcomm) && (ir->etc == etcANDERSENMASSIVE));
951 if (ir->etc == etcBERENDSEN)
953 sprintf(warn_buf, "The %s thermostat does not generate the correct kinetic energy distribution. You might want to consider using the %s thermostat.",
954 ETCOUPLTYPE(ir->etc), ETCOUPLTYPE(etcVRESCALE));
955 warning_note(wi, warn_buf);
958 if ((ir->etc == etcNOSEHOOVER || ETC_ANDERSEN(ir->etc))
959 && ir->epc == epcBERENDSEN)
961 sprintf(warn_buf, "Using Berendsen pressure coupling invalidates the "
962 "true ensemble for the thermostat");
963 warning(wi, warn_buf);
966 /* PRESSURE COUPLING */
967 if (ir->epc == epcISOTROPIC)
969 ir->epc = epcBERENDSEN;
970 warning_note(wi, "Old option for pressure coupling given: "
971 "changing \"Isotropic\" to \"Berendsen\"\n");
974 if (ir->epc != epcNO)
976 dt_pcoupl = ir->nstpcouple*ir->delta_t;
978 sprintf(err_buf, "tau-p must be > 0 instead of %g\n", ir->tau_p);
979 CHECK(ir->tau_p <= 0);
981 if (ir->tau_p/dt_pcoupl < pcouple_min_integration_steps(ir->epc))
983 sprintf(warn_buf, "For proper integration of the %s barostat, tau-p (%g) should be at least %d times larger than nstpcouple*dt (%g)",
984 EPCOUPLTYPE(ir->epc), ir->tau_p, pcouple_min_integration_steps(ir->epc), dt_pcoupl);
985 warning(wi, warn_buf);
988 sprintf(err_buf, "compressibility must be > 0 when using pressure"
989 " coupling %s\n", EPCOUPLTYPE(ir->epc));
990 CHECK(ir->compress[XX][XX] < 0 || ir->compress[YY][YY] < 0 ||
991 ir->compress[ZZ][ZZ] < 0 ||
992 (trace(ir->compress) == 0 && ir->compress[YY][XX] <= 0 &&
993 ir->compress[ZZ][XX] <= 0 && ir->compress[ZZ][YY] <= 0));
995 if (epcPARRINELLORAHMAN == ir->epc && opts->bGenVel)
998 "You are generating velocities so I am assuming you "
999 "are equilibrating a system. You are using "
1000 "%s pressure coupling, but this can be "
1001 "unstable for equilibration. If your system crashes, try "
1002 "equilibrating first with Berendsen pressure coupling. If "
1003 "you are not equilibrating the system, you can probably "
1004 "ignore this warning.",
1005 epcoupl_names[ir->epc]);
1006 warning(wi, warn_buf);
1012 if (ir->epc > epcNO)
1014 if ((ir->epc != epcBERENDSEN) && (ir->epc != epcMTTK))
1016 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.");
1021 /* ELECTROSTATICS */
1022 /* More checks are in triple check (grompp.c) */
1024 if (ir->coulombtype == eelSWITCH)
1026 sprintf(warn_buf, "coulombtype = %s is only for testing purposes and can lead to serious "
1027 "artifacts, advice: use coulombtype = %s",
1028 eel_names[ir->coulombtype],
1029 eel_names[eelRF_ZERO]);
1030 warning(wi, warn_buf);
1033 if (ir->epsilon_r != 1 && ir->implicit_solvent == eisGBSA)
1035 sprintf(warn_buf, "epsilon-r = %g with GB implicit solvent, will use this value for inner dielectric", ir->epsilon_r);
1036 warning_note(wi, warn_buf);
1039 if (EEL_RF(ir->coulombtype) && ir->epsilon_rf == 1 && ir->epsilon_r != 1)
1041 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);
1042 warning(wi, warn_buf);
1043 ir->epsilon_rf = ir->epsilon_r;
1044 ir->epsilon_r = 1.0;
1047 if (getenv("GALACTIC_DYNAMICS") == NULL)
1049 sprintf(err_buf, "epsilon-r must be >= 0 instead of %g\n", ir->epsilon_r);
1050 CHECK(ir->epsilon_r < 0);
1053 if (EEL_RF(ir->coulombtype))
1055 /* reaction field (at the cut-off) */
1057 if (ir->coulombtype == eelRF_ZERO)
1059 sprintf(warn_buf, "With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
1060 eel_names[ir->coulombtype]);
1061 CHECK(ir->epsilon_rf != 0);
1062 ir->epsilon_rf = 0.0;
1065 sprintf(err_buf, "epsilon-rf must be >= epsilon-r");
1066 CHECK((ir->epsilon_rf < ir->epsilon_r && ir->epsilon_rf != 0) ||
1067 (ir->epsilon_r == 0));
1068 if (ir->epsilon_rf == ir->epsilon_r)
1070 sprintf(warn_buf, "Using epsilon-rf = epsilon-r with %s does not make sense",
1071 eel_names[ir->coulombtype]);
1072 warning(wi, warn_buf);
1075 /* Allow rlist>rcoulomb for tabulated long range stuff. This just
1076 * means the interaction is zero outside rcoulomb, but it helps to
1077 * provide accurate energy conservation.
1079 if (ir_coulomb_might_be_zero_at_cutoff(ir))
1081 if (ir_coulomb_switched(ir))
1084 "With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the potential modifier options!",
1085 eel_names[ir->coulombtype]);
1086 CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
1089 else if (ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype))
1091 if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1093 sprintf(err_buf, "With coulombtype = %s, rcoulomb should be >= rlist unless you use a potential modifier",
1094 eel_names[ir->coulombtype]);
1095 CHECK(ir->rlist > ir->rcoulomb);
1099 if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT ||
1100 ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
1103 "The switch/shift interaction settings are just for compatibility; you will get better "
1104 "performance from applying potential modifiers to your interactions!\n");
1105 warning_note(wi, warn_buf);
1108 if (ir->coulombtype == eelPMESWITCH)
1110 if (ir->rcoulomb_switch/ir->rcoulomb < 0.9499)
1112 sprintf(warn_buf, "The switching range for %s should be 5%% or less, energy conservation will be good anyhow, since ewald_rtol = %g",
1113 eel_names[ir->coulombtype],
1115 warning(wi, warn_buf);
1119 if (EEL_FULL(ir->coulombtype))
1121 if (ir->coulombtype == eelPMESWITCH || ir->coulombtype == eelPMEUSER ||
1122 ir->coulombtype == eelPMEUSERSWITCH)
1124 sprintf(err_buf, "With coulombtype = %s, rcoulomb must be <= rlist",
1125 eel_names[ir->coulombtype]);
1126 CHECK(ir->rcoulomb > ir->rlist);
1128 else if (ir->cutoff_scheme == ecutsGROUP && ir->coulomb_modifier == eintmodNONE)
1130 if (ir->coulombtype == eelPME || ir->coulombtype == eelP3M_AD)
1133 "With coulombtype = %s (without modifier), rcoulomb must be equal to rlist,\n"
1134 "or rlistlong if nstcalclr=1. For optimal energy conservation,consider using\n"
1135 "a potential modifier.", eel_names[ir->coulombtype]);
1136 if (ir->nstcalclr == 1)
1138 CHECK(ir->rcoulomb != ir->rlist && ir->rcoulomb != ir->rlistlong);
1142 CHECK(ir->rcoulomb != ir->rlist);
1148 if (EVDW_PME(ir->vdwtype))
1150 if (ir_vdw_might_be_zero_at_cutoff(ir))
1152 sprintf(err_buf, "With vdwtype = %s, rvdw must be <= rlist",
1153 evdw_names[ir->vdwtype]);
1154 CHECK(ir->rvdw > ir->rlist);
1159 "With vdwtype = %s, rvdw must be equal to rlist\n",
1160 evdw_names[ir->vdwtype]);
1161 CHECK(ir->rvdw != ir->rlist);
1165 if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
1167 if (ir->pme_order < 3)
1169 warning_error(wi, "pme-order can not be smaller than 3");
1173 if (ir->nwall == 2 && EEL_FULL(ir->coulombtype))
1175 if (ir->ewald_geometry == eewg3D)
1177 sprintf(warn_buf, "With pbc=%s you should use ewald-geometry=%s",
1178 epbc_names[ir->ePBC], eewg_names[eewg3DC]);
1179 warning(wi, warn_buf);
1181 /* This check avoids extra pbc coding for exclusion corrections */
1182 sprintf(err_buf, "wall-ewald-zfac should be >= 2");
1183 CHECK(ir->wall_ewald_zfac < 2);
1186 if (ir_vdw_switched(ir))
1188 sprintf(err_buf, "With vdwtype = %s rvdw-switch must be < rvdw. Or, better - use a potential modifier.",
1189 evdw_names[ir->vdwtype]);
1190 CHECK(ir->rvdw_switch >= ir->rvdw);
1192 else if (ir->vdwtype == evdwCUT)
1194 if (ir->cutoff_scheme == ecutsGROUP && ir->vdw_modifier == eintmodNONE)
1196 sprintf(err_buf, "With vdwtype = %s, rvdw must be >= rlist unless you use a potential modifier", evdw_names[ir->vdwtype]);
1197 CHECK(ir->rlist > ir->rvdw);
1200 if (ir->cutoff_scheme == ecutsGROUP)
1202 if (((ir->coulomb_modifier != eintmodNONE && ir->rcoulomb == ir->rlist) ||
1203 (ir->vdw_modifier != eintmodNONE && ir->rvdw == ir->rlist)) &&
1206 warning_note(wi, "With exact cut-offs, rlist should be "
1207 "larger than rcoulomb and rvdw, so that there "
1208 "is a buffer region for particle motion "
1209 "between neighborsearch steps");
1212 if (ir_coulomb_is_zero_at_cutoff(ir) && ir->rlistlong <= ir->rcoulomb)
1214 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rcoulomb.",
1215 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1216 warning_note(wi, warn_buf);
1218 if (ir_vdw_switched(ir) && (ir->rlistlong <= ir->rvdw))
1220 sprintf(warn_buf, "For energy conservation with switch/shift potentials, %s should be 0.1 to 0.3 nm larger than rvdw.",
1221 IR_TWINRANGE(*ir) ? "rlistlong" : "rlist");
1222 warning_note(wi, warn_buf);
1226 if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO)
1228 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.");
1231 if (ir->nstlist == -1)
1233 sprintf(err_buf, "With nstlist=-1 rvdw and rcoulomb should be smaller than rlist to account for diffusion and possibly charge-group radii");
1234 CHECK(ir->rvdw >= ir->rlist || ir->rcoulomb >= ir->rlist);
1236 sprintf(err_buf, "nstlist can not be smaller than -1");
1237 CHECK(ir->nstlist < -1);
1239 if (ir->eI == eiLBFGS && (ir->coulombtype == eelCUT || ir->vdwtype == evdwCUT)
1242 warning(wi, "For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
1245 if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0)
1247 warning(wi, "Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
1250 /* ENERGY CONSERVATION */
1251 if (ir_NVE(ir) && ir->cutoff_scheme == ecutsGROUP)
1253 if (!ir_vdw_might_be_zero_at_cutoff(ir) && ir->rvdw > 0 && ir->vdw_modifier == eintmodNONE)
1255 sprintf(warn_buf, "You are using a cut-off for VdW interactions with NVE, for good energy conservation use vdwtype = %s (possibly with DispCorr)",
1256 evdw_names[evdwSHIFT]);
1257 warning_note(wi, warn_buf);
1259 if (!ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > 0 && ir->coulomb_modifier == eintmodNONE)
1261 sprintf(warn_buf, "You are using a cut-off for electrostatics with NVE, for good energy conservation use coulombtype = %s or %s",
1262 eel_names[eelPMESWITCH], eel_names[eelRF_ZERO]);
1263 warning_note(wi, warn_buf);
1267 /* IMPLICIT SOLVENT */
1268 if (ir->coulombtype == eelGB_NOTUSED)
1270 ir->coulombtype = eelCUT;
1271 ir->implicit_solvent = eisGBSA;
1272 fprintf(stderr, "Note: Old option for generalized born electrostatics given:\n"
1273 "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n"
1274 "setting implicit-solvent value to \"GBSA\" in input section.\n");
1277 if (ir->sa_algorithm == esaSTILL)
1279 sprintf(err_buf, "Still SA algorithm not available yet, use %s or %s instead\n", esa_names[esaAPPROX], esa_names[esaNO]);
1280 CHECK(ir->sa_algorithm == esaSTILL);
1283 if (ir->implicit_solvent == eisGBSA)
1285 sprintf(err_buf, "With GBSA implicit solvent, rgbradii must be equal to rlist.");
1286 CHECK(ir->rgbradii != ir->rlist);
1288 if (ir->coulombtype != eelCUT)
1290 sprintf(err_buf, "With GBSA, coulombtype must be equal to %s\n", eel_names[eelCUT]);
1291 CHECK(ir->coulombtype != eelCUT);
1293 if (ir->vdwtype != evdwCUT)
1295 sprintf(err_buf, "With GBSA, vdw-type must be equal to %s\n", evdw_names[evdwCUT]);
1296 CHECK(ir->vdwtype != evdwCUT);
1298 if (ir->nstgbradii < 1)
1300 sprintf(warn_buf, "Using GBSA with nstgbradii<1, setting nstgbradii=1");
1301 warning_note(wi, warn_buf);
1304 if (ir->sa_algorithm == esaNO)
1306 sprintf(warn_buf, "No SA (non-polar) calculation requested together with GB. Are you sure this is what you want?\n");
1307 warning_note(wi, warn_buf);
1309 if (ir->sa_surface_tension < 0 && ir->sa_algorithm != esaNO)
1311 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");
1312 warning_note(wi, warn_buf);
1314 if (ir->gb_algorithm == egbSTILL)
1316 ir->sa_surface_tension = 0.0049 * CAL2JOULE * 100;
1320 ir->sa_surface_tension = 0.0054 * CAL2JOULE * 100;
1323 if (ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO)
1325 sprintf(err_buf, "Surface tension set to 0 while SA-calculation requested\n");
1326 CHECK(ir->sa_surface_tension == 0 && ir->sa_algorithm != esaNO);
1333 if (ir->cutoff_scheme != ecutsGROUP)
1335 warning_error(wi, "AdresS simulation supports only cutoff-scheme=group");
1339 warning_error(wi, "AdresS simulation supports only stochastic dynamics");
1341 if (ir->epc != epcNO)
1343 warning_error(wi, "AdresS simulation does not support pressure coupling");
1345 if (EEL_FULL(ir->coulombtype))
1347 warning_error(wi, "AdresS simulation does not support long-range electrostatics");
1352 /* count the number of text elemets separated by whitespace in a string.
1353 str = the input string
1354 maxptr = the maximum number of allowed elements
1355 ptr = the output array of pointers to the first character of each element
1356 returns: the number of elements. */
1357 int str_nelem(const char *str, int maxptr, char *ptr[])
1362 copy0 = strdup(str);
1365 while (*copy != '\0')
1369 gmx_fatal(FARGS, "Too many groups on line: '%s' (max is %d)",
1377 while ((*copy != '\0') && !isspace(*copy))
1396 /* interpret a number of doubles from a string and put them in an array,
1397 after allocating space for them.
1398 str = the input string
1399 n = the (pre-allocated) number of doubles read
1400 r = the output array of doubles. */
1401 static void parse_n_real(char *str, int *n, real **r)
1406 *n = str_nelem(str, MAXPTR, ptr);
1409 for (i = 0; i < *n; i++)
1411 (*r)[i] = strtod(ptr[i], NULL);
1415 static void do_fep_params(t_inputrec *ir, char fep_lambda[][STRLEN], char weights[STRLEN])
1418 int i, j, max_n_lambda, nweights, nfep[efptNR];
1419 t_lambda *fep = ir->fepvals;
1420 t_expanded *expand = ir->expandedvals;
1421 real **count_fep_lambdas;
1422 gmx_bool bOneLambda = TRUE;
1424 snew(count_fep_lambdas, efptNR);
1426 /* FEP input processing */
1427 /* first, identify the number of lambda values for each type.
1428 All that are nonzero must have the same number */
1430 for (i = 0; i < efptNR; i++)
1432 parse_n_real(fep_lambda[i], &(nfep[i]), &(count_fep_lambdas[i]));
1435 /* now, determine the number of components. All must be either zero, or equal. */
1438 for (i = 0; i < efptNR; i++)
1440 if (nfep[i] > max_n_lambda)
1442 max_n_lambda = nfep[i]; /* here's a nonzero one. All of them
1443 must have the same number if its not zero.*/
1448 for (i = 0; i < efptNR; i++)
1452 ir->fepvals->separate_dvdl[i] = FALSE;
1454 else if (nfep[i] == max_n_lambda)
1456 if (i != efptTEMPERATURE) /* we treat this differently -- not really a reason to compute the derivative with
1457 respect to the temperature currently */
1459 ir->fepvals->separate_dvdl[i] = TRUE;
1464 gmx_fatal(FARGS, "Number of lambdas (%d) for FEP type %s not equal to number of other types (%d)",
1465 nfep[i], efpt_names[i], max_n_lambda);
1468 /* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
1469 ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
1471 /* the number of lambdas is the number we've read in, which is either zero
1472 or the same for all */
1473 fep->n_lambda = max_n_lambda;
1475 /* allocate space for the array of lambda values */
1476 snew(fep->all_lambda, efptNR);
1477 /* if init_lambda is defined, we need to set lambda */
1478 if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
1480 ir->fepvals->separate_dvdl[efptFEP] = TRUE;
1482 /* otherwise allocate the space for all of the lambdas, and transfer the data */
1483 for (i = 0; i < efptNR; i++)
1485 snew(fep->all_lambda[i], fep->n_lambda);
1486 if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
1489 for (j = 0; j < fep->n_lambda; j++)
1491 fep->all_lambda[i][j] = (double)count_fep_lambdas[i][j];
1493 sfree(count_fep_lambdas[i]);
1496 sfree(count_fep_lambdas);
1498 /* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for internal
1499 bookkeeping -- for now, init_lambda */
1501 if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
1503 for (i = 0; i < fep->n_lambda; i++)
1505 fep->all_lambda[efptFEP][i] = fep->init_lambda;
1509 /* check to see if only a single component lambda is defined, and soft core is defined.
1510 In this case, turn on coulomb soft core */
1512 if (max_n_lambda == 0)
1518 for (i = 0; i < efptNR; i++)
1520 if ((nfep[i] != 0) && (i != efptFEP))
1526 if ((bOneLambda) && (fep->sc_alpha > 0))
1528 fep->bScCoul = TRUE;
1531 /* Fill in the others with the efptFEP if they are not explicitly
1532 specified (i.e. nfep[i] == 0). This means if fep is not defined,
1533 they are all zero. */
1535 for (i = 0; i < efptNR; i++)
1537 if ((nfep[i] == 0) && (i != efptFEP))
1539 for (j = 0; j < fep->n_lambda; j++)
1541 fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
1547 /* make it easier if sc_r_power = 48 by increasing it to the 4th power, to be in the right scale. */
1548 if (fep->sc_r_power == 48)
1550 if (fep->sc_alpha > 0.1)
1552 gmx_fatal(FARGS, "sc_alpha (%f) for sc_r_power = 48 should usually be between 0.001 and 0.004", fep->sc_alpha);
1556 expand = ir->expandedvals;
1557 /* now read in the weights */
1558 parse_n_real(weights, &nweights, &(expand->init_lambda_weights));
1561 snew(expand->init_lambda_weights, fep->n_lambda); /* initialize to zero */
1563 else if (nweights != fep->n_lambda)
1565 gmx_fatal(FARGS, "Number of weights (%d) is not equal to number of lambda values (%d)",
1566 nweights, fep->n_lambda);
1568 if ((expand->nstexpanded < 0) && (ir->efep != efepNO))
1570 expand->nstexpanded = fep->nstdhdl;
1571 /* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
1573 if ((expand->nstexpanded < 0) && ir->bSimTemp)
1575 expand->nstexpanded = 2*(int)(ir->opts.tau_t[0]/ir->delta_t);
1576 /* if you don't specify nstexpanded when doing expanded ensemble simulated tempering, it is set to
1577 2*tau_t just to be careful so it's not to frequent */
1582 static void do_simtemp_params(t_inputrec *ir)
1585 snew(ir->simtempvals->temperatures, ir->fepvals->n_lambda);
1586 GetSimTemps(ir->fepvals->n_lambda, ir->simtempvals, ir->fepvals->all_lambda[efptTEMPERATURE]);
1591 static void do_wall_params(t_inputrec *ir,
1592 char *wall_atomtype, char *wall_density,
1596 char *names[MAXPTR];
1599 opts->wall_atomtype[0] = NULL;
1600 opts->wall_atomtype[1] = NULL;
1602 ir->wall_atomtype[0] = -1;
1603 ir->wall_atomtype[1] = -1;
1604 ir->wall_density[0] = 0;
1605 ir->wall_density[1] = 0;
1609 nstr = str_nelem(wall_atomtype, MAXPTR, names);
1610 if (nstr != ir->nwall)
1612 gmx_fatal(FARGS, "Expected %d elements for wall_atomtype, found %d",
1615 for (i = 0; i < ir->nwall; i++)
1617 opts->wall_atomtype[i] = strdup(names[i]);
1620 if (ir->wall_type == ewt93 || ir->wall_type == ewt104)
1622 nstr = str_nelem(wall_density, MAXPTR, names);
1623 if (nstr != ir->nwall)
1625 gmx_fatal(FARGS, "Expected %d elements for wall-density, found %d", ir->nwall, nstr);
1627 for (i = 0; i < ir->nwall; i++)
1629 sscanf(names[i], "%lf", &dbl);
1632 gmx_fatal(FARGS, "wall-density[%d] = %f\n", i, dbl);
1634 ir->wall_density[i] = dbl;
1640 static void add_wall_energrps(gmx_groups_t *groups, int nwall, t_symtab *symtab)
1648 srenew(groups->grpname, groups->ngrpname+nwall);
1649 grps = &(groups->grps[egcENER]);
1650 srenew(grps->nm_ind, grps->nr+nwall);
1651 for (i = 0; i < nwall; i++)
1653 sprintf(str, "wall%d", i);
1654 groups->grpname[groups->ngrpname] = put_symtab(symtab, str);
1655 grps->nm_ind[grps->nr++] = groups->ngrpname++;
1660 void read_expandedparams(int *ninp_p, t_inpfile **inp_p,
1661 t_expanded *expand, warninp_t wi)
1663 int ninp, nerror = 0;
1669 /* read expanded ensemble parameters */
1670 CCTYPE ("expanded ensemble variables");
1671 ITYPE ("nstexpanded", expand->nstexpanded, -1);
1672 EETYPE("lmc-stats", expand->elamstats, elamstats_names);
1673 EETYPE("lmc-move", expand->elmcmove, elmcmove_names);
1674 EETYPE("lmc-weights-equil", expand->elmceq, elmceq_names);
1675 ITYPE ("weight-equil-number-all-lambda", expand->equil_n_at_lam, -1);
1676 ITYPE ("weight-equil-number-samples", expand->equil_samples, -1);
1677 ITYPE ("weight-equil-number-steps", expand->equil_steps, -1);
1678 RTYPE ("weight-equil-wl-delta", expand->equil_wl_delta, -1);
1679 RTYPE ("weight-equil-count-ratio", expand->equil_ratio, -1);
1680 CCTYPE("Seed for Monte Carlo in lambda space");
1681 ITYPE ("lmc-seed", expand->lmc_seed, -1);
1682 RTYPE ("mc-temperature", expand->mc_temp, -1);
1683 ITYPE ("lmc-repeats", expand->lmc_repeats, 1);
1684 ITYPE ("lmc-gibbsdelta", expand->gibbsdeltalam, -1);
1685 ITYPE ("lmc-forced-nstart", expand->lmc_forced_nstart, 0);
1686 EETYPE("symmetrized-transition-matrix", expand->bSymmetrizedTMatrix, yesno_names);
1687 ITYPE("nst-transition-matrix", expand->nstTij, -1);
1688 ITYPE ("mininum-var-min", expand->minvarmin, 100); /*default is reasonable */
1689 ITYPE ("weight-c-range", expand->c_range, 0); /* default is just C=0 */
1690 RTYPE ("wl-scale", expand->wl_scale, 0.8);
1691 RTYPE ("wl-ratio", expand->wl_ratio, 0.8);
1692 RTYPE ("init-wl-delta", expand->init_wl_delta, 1.0);
1693 EETYPE("wl-oneovert", expand->bWLoneovert, yesno_names);
1701 void get_ir(const char *mdparin, const char *mdparout,
1702 t_inputrec *ir, t_gromppopts *opts,
1706 double dumdub[2][6];
1710 char warn_buf[STRLEN];
1711 t_lambda *fep = ir->fepvals;
1712 t_expanded *expand = ir->expandedvals;
1714 init_inputrec_strings();
1715 inp = read_inpfile(mdparin, &ninp, wi);
1717 snew(dumstr[0], STRLEN);
1718 snew(dumstr[1], STRLEN);
1720 if (-1 == search_einp(ninp, inp, "cutoff-scheme"))
1723 "%s did not specify a value for the .mdp option "
1724 "\"cutoff-scheme\". Probably it was first intended for use "
1725 "with GROMACS before 4.6. In 4.6, the Verlet scheme was "
1726 "introduced, but the group scheme was still the default. "
1727 "The default is now the Verlet scheme, so you will observe "
1728 "different behaviour.", mdparin);
1729 warning_note(wi, warn_buf);
1732 /* remove the following deprecated commands */
1735 REM_TYPE("domain-decomposition");
1736 REM_TYPE("andersen-seed");
1738 REM_TYPE("dihre-fc");
1739 REM_TYPE("dihre-tau");
1740 REM_TYPE("nstdihreout");
1741 REM_TYPE("nstcheckpoint");
1743 /* replace the following commands with the clearer new versions*/
1744 REPL_TYPE("unconstrained-start", "continuation");
1745 REPL_TYPE("foreign-lambda", "fep-lambdas");
1746 REPL_TYPE("verlet-buffer-drift", "verlet-buffer-tolerance");
1747 REPL_TYPE("nstxtcout", "nstxout-compressed");
1748 REPL_TYPE("xtc-grps", "compressed-x-grps");
1749 REPL_TYPE("xtc-precision", "compressed-x-precision");
1751 CCTYPE ("VARIOUS PREPROCESSING OPTIONS");
1752 CTYPE ("Preprocessor information: use cpp syntax.");
1753 CTYPE ("e.g.: -I/home/joe/doe -I/home/mary/roe");
1754 STYPE ("include", opts->include, NULL);
1755 CTYPE ("e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)");
1756 STYPE ("define", opts->define, NULL);
1758 CCTYPE ("RUN CONTROL PARAMETERS");
1759 EETYPE("integrator", ir->eI, ei_names);
1760 CTYPE ("Start time and timestep in ps");
1761 RTYPE ("tinit", ir->init_t, 0.0);
1762 RTYPE ("dt", ir->delta_t, 0.001);
1763 STEPTYPE ("nsteps", ir->nsteps, 0);
1764 CTYPE ("For exact run continuation or redoing part of a run");
1765 STEPTYPE ("init-step", ir->init_step, 0);
1766 CTYPE ("Part index is updated automatically on checkpointing (keeps files separate)");
1767 ITYPE ("simulation-part", ir->simulation_part, 1);
1768 CTYPE ("mode for center of mass motion removal");
1769 EETYPE("comm-mode", ir->comm_mode, ecm_names);
1770 CTYPE ("number of steps for center of mass motion removal");
1771 ITYPE ("nstcomm", ir->nstcomm, 100);
1772 CTYPE ("group(s) for center of mass motion removal");
1773 STYPE ("comm-grps", is->vcm, NULL);
1775 CCTYPE ("LANGEVIN DYNAMICS OPTIONS");
1776 CTYPE ("Friction coefficient (amu/ps) and random seed");
1777 RTYPE ("bd-fric", ir->bd_fric, 0.0);
1778 ITYPE ("ld-seed", ir->ld_seed, -1);
1781 CCTYPE ("ENERGY MINIMIZATION OPTIONS");
1782 CTYPE ("Force tolerance and initial step-size");
1783 RTYPE ("emtol", ir->em_tol, 10.0);
1784 RTYPE ("emstep", ir->em_stepsize, 0.01);
1785 CTYPE ("Max number of iterations in relax-shells");
1786 ITYPE ("niter", ir->niter, 20);
1787 CTYPE ("Step size (ps^2) for minimization of flexible constraints");
1788 RTYPE ("fcstep", ir->fc_stepsize, 0);
1789 CTYPE ("Frequency of steepest descents steps when doing CG");
1790 ITYPE ("nstcgsteep", ir->nstcgsteep, 1000);
1791 ITYPE ("nbfgscorr", ir->nbfgscorr, 10);
1793 CCTYPE ("TEST PARTICLE INSERTION OPTIONS");
1794 RTYPE ("rtpi", ir->rtpi, 0.05);
1796 /* Output options */
1797 CCTYPE ("OUTPUT CONTROL OPTIONS");
1798 CTYPE ("Output frequency for coords (x), velocities (v) and forces (f)");
1799 ITYPE ("nstxout", ir->nstxout, 0);
1800 ITYPE ("nstvout", ir->nstvout, 0);
1801 ITYPE ("nstfout", ir->nstfout, 0);
1802 ir->nstcheckpoint = 1000;
1803 CTYPE ("Output frequency for energies to log file and energy file");
1804 ITYPE ("nstlog", ir->nstlog, 1000);
1805 ITYPE ("nstcalcenergy", ir->nstcalcenergy, 100);
1806 ITYPE ("nstenergy", ir->nstenergy, 1000);
1807 CTYPE ("Output frequency and precision for .xtc file");
1808 ITYPE ("nstxout-compressed", ir->nstxout_compressed, 0);
1809 RTYPE ("compressed-x-precision", ir->x_compression_precision, 1000.0);
1810 CTYPE ("This selects the subset of atoms for the compressed");
1811 CTYPE ("trajectory file. You can select multiple groups. By");
1812 CTYPE ("default, all atoms will be written.");
1813 STYPE ("compressed-x-grps", is->x_compressed_groups, NULL);
1814 CTYPE ("Selection of energy groups");
1815 STYPE ("energygrps", is->energy, NULL);
1817 /* Neighbor searching */
1818 CCTYPE ("NEIGHBORSEARCHING PARAMETERS");
1819 CTYPE ("cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)");
1820 EETYPE("cutoff-scheme", ir->cutoff_scheme, ecutscheme_names);
1821 CTYPE ("nblist update frequency");
1822 ITYPE ("nstlist", ir->nstlist, 10);
1823 CTYPE ("ns algorithm (simple or grid)");
1824 EETYPE("ns-type", ir->ns_type, ens_names);
1825 /* set ndelta to the optimal value of 2 */
1827 CTYPE ("Periodic boundary conditions: xyz, no, xy");
1828 EETYPE("pbc", ir->ePBC, epbc_names);
1829 EETYPE("periodic-molecules", ir->bPeriodicMols, yesno_names);
1830 CTYPE ("Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,");
1831 CTYPE ("a value of -1 means: use rlist");
1832 RTYPE("verlet-buffer-tolerance", ir->verletbuf_tol, 0.005);
1833 CTYPE ("nblist cut-off");
1834 RTYPE ("rlist", ir->rlist, 1.0);
1835 CTYPE ("long-range cut-off for switched potentials");
1836 RTYPE ("rlistlong", ir->rlistlong, -1);
1837 ITYPE ("nstcalclr", ir->nstcalclr, -1);
1839 /* Electrostatics */
1840 CCTYPE ("OPTIONS FOR ELECTROSTATICS AND VDW");
1841 CTYPE ("Method for doing electrostatics");
1842 EETYPE("coulombtype", ir->coulombtype, eel_names);
1843 EETYPE("coulomb-modifier", ir->coulomb_modifier, eintmod_names);
1844 CTYPE ("cut-off lengths");
1845 RTYPE ("rcoulomb-switch", ir->rcoulomb_switch, 0.0);
1846 RTYPE ("rcoulomb", ir->rcoulomb, 1.0);
1847 CTYPE ("Relative dielectric constant for the medium and the reaction field");
1848 RTYPE ("epsilon-r", ir->epsilon_r, 1.0);
1849 RTYPE ("epsilon-rf", ir->epsilon_rf, 0.0);
1850 CTYPE ("Method for doing Van der Waals");
1851 EETYPE("vdw-type", ir->vdwtype, evdw_names);
1852 EETYPE("vdw-modifier", ir->vdw_modifier, eintmod_names);
1853 CTYPE ("cut-off lengths");
1854 RTYPE ("rvdw-switch", ir->rvdw_switch, 0.0);
1855 RTYPE ("rvdw", ir->rvdw, 1.0);
1856 CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
1857 EETYPE("DispCorr", ir->eDispCorr, edispc_names);
1858 CTYPE ("Extension of the potential lookup tables beyond the cut-off");
1859 RTYPE ("table-extension", ir->tabext, 1.0);
1860 CTYPE ("Separate tables between energy group pairs");
1861 STYPE ("energygrp-table", is->egptable, NULL);
1862 CTYPE ("Spacing for the PME/PPPM FFT grid");
1863 RTYPE ("fourierspacing", ir->fourier_spacing, 0.12);
1864 CTYPE ("FFT grid size, when a value is 0 fourierspacing will be used");
1865 ITYPE ("fourier-nx", ir->nkx, 0);
1866 ITYPE ("fourier-ny", ir->nky, 0);
1867 ITYPE ("fourier-nz", ir->nkz, 0);
1868 CTYPE ("EWALD/PME/PPPM parameters");
1869 ITYPE ("pme-order", ir->pme_order, 4);
1870 RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
1871 RTYPE ("ewald-rtol-lj", ir->ewald_rtol_lj, 0.001);
1872 EETYPE("lj-pme-comb-rule", ir->ljpme_combination_rule, eljpme_names);
1873 EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
1874 RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
1875 EETYPE("optimize-fft", ir->bOptFFT, yesno_names);
1877 CCTYPE("IMPLICIT SOLVENT ALGORITHM");
1878 EETYPE("implicit-solvent", ir->implicit_solvent, eis_names);
1880 CCTYPE ("GENERALIZED BORN ELECTROSTATICS");
1881 CTYPE ("Algorithm for calculating Born radii");
1882 EETYPE("gb-algorithm", ir->gb_algorithm, egb_names);
1883 CTYPE ("Frequency of calculating the Born radii inside rlist");
1884 ITYPE ("nstgbradii", ir->nstgbradii, 1);
1885 CTYPE ("Cutoff for Born radii calculation; the contribution from atoms");
1886 CTYPE ("between rlist and rgbradii is updated every nstlist steps");
1887 RTYPE ("rgbradii", ir->rgbradii, 1.0);
1888 CTYPE ("Dielectric coefficient of the implicit solvent");
1889 RTYPE ("gb-epsilon-solvent", ir->gb_epsilon_solvent, 80.0);
1890 CTYPE ("Salt concentration in M for Generalized Born models");
1891 RTYPE ("gb-saltconc", ir->gb_saltconc, 0.0);
1892 CTYPE ("Scaling factors used in the OBC GB model. Default values are OBC(II)");
1893 RTYPE ("gb-obc-alpha", ir->gb_obc_alpha, 1.0);
1894 RTYPE ("gb-obc-beta", ir->gb_obc_beta, 0.8);
1895 RTYPE ("gb-obc-gamma", ir->gb_obc_gamma, 4.85);
1896 RTYPE ("gb-dielectric-offset", ir->gb_dielectric_offset, 0.009);
1897 EETYPE("sa-algorithm", ir->sa_algorithm, esa_names);
1898 CTYPE ("Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA");
1899 CTYPE ("The value -1 will set default value for Still/HCT/OBC GB-models.");
1900 RTYPE ("sa-surface-tension", ir->sa_surface_tension, -1);
1902 /* Coupling stuff */
1903 CCTYPE ("OPTIONS FOR WEAK COUPLING ALGORITHMS");
1904 CTYPE ("Temperature coupling");
1905 EETYPE("tcoupl", ir->etc, etcoupl_names);
1906 ITYPE ("nsttcouple", ir->nsttcouple, -1);
1907 ITYPE("nh-chain-length", ir->opts.nhchainlength, 10);
1908 EETYPE("print-nose-hoover-chain-variables", ir->bPrintNHChains, yesno_names);
1909 CTYPE ("Groups to couple separately");
1910 STYPE ("tc-grps", is->tcgrps, NULL);
1911 CTYPE ("Time constant (ps) and reference temperature (K)");
1912 STYPE ("tau-t", is->tau_t, NULL);
1913 STYPE ("ref-t", is->ref_t, NULL);
1914 CTYPE ("pressure coupling");
1915 EETYPE("pcoupl", ir->epc, epcoupl_names);
1916 EETYPE("pcoupltype", ir->epct, epcoupltype_names);
1917 ITYPE ("nstpcouple", ir->nstpcouple, -1);
1918 CTYPE ("Time constant (ps), compressibility (1/bar) and reference P (bar)");
1919 RTYPE ("tau-p", ir->tau_p, 1.0);
1920 STYPE ("compressibility", dumstr[0], NULL);
1921 STYPE ("ref-p", dumstr[1], NULL);
1922 CTYPE ("Scaling of reference coordinates, No, All or COM");
1923 EETYPE ("refcoord-scaling", ir->refcoord_scaling, erefscaling_names);
1926 CCTYPE ("OPTIONS FOR QMMM calculations");
1927 EETYPE("QMMM", ir->bQMMM, yesno_names);
1928 CTYPE ("Groups treated Quantum Mechanically");
1929 STYPE ("QMMM-grps", is->QMMM, NULL);
1930 CTYPE ("QM method");
1931 STYPE("QMmethod", is->QMmethod, NULL);
1932 CTYPE ("QMMM scheme");
1933 EETYPE("QMMMscheme", ir->QMMMscheme, eQMMMscheme_names);
1934 CTYPE ("QM basisset");
1935 STYPE("QMbasis", is->QMbasis, NULL);
1936 CTYPE ("QM charge");
1937 STYPE ("QMcharge", is->QMcharge, NULL);
1938 CTYPE ("QM multiplicity");
1939 STYPE ("QMmult", is->QMmult, NULL);
1940 CTYPE ("Surface Hopping");
1941 STYPE ("SH", is->bSH, NULL);
1942 CTYPE ("CAS space options");
1943 STYPE ("CASorbitals", is->CASorbitals, NULL);
1944 STYPE ("CASelectrons", is->CASelectrons, NULL);
1945 STYPE ("SAon", is->SAon, NULL);
1946 STYPE ("SAoff", is->SAoff, NULL);
1947 STYPE ("SAsteps", is->SAsteps, NULL);
1948 CTYPE ("Scale factor for MM charges");
1949 RTYPE ("MMChargeScaleFactor", ir->scalefactor, 1.0);
1950 CTYPE ("Optimization of QM subsystem");
1951 STYPE ("bOPT", is->bOPT, NULL);
1952 STYPE ("bTS", is->bTS, NULL);
1954 /* Simulated annealing */
1955 CCTYPE("SIMULATED ANNEALING");
1956 CTYPE ("Type of annealing for each temperature group (no/single/periodic)");
1957 STYPE ("annealing", is->anneal, NULL);
1958 CTYPE ("Number of time points to use for specifying annealing in each group");
1959 STYPE ("annealing-npoints", is->anneal_npoints, NULL);
1960 CTYPE ("List of times at the annealing points for each group");
1961 STYPE ("annealing-time", is->anneal_time, NULL);
1962 CTYPE ("Temp. at each annealing point, for each group.");
1963 STYPE ("annealing-temp", is->anneal_temp, NULL);
1966 CCTYPE ("GENERATE VELOCITIES FOR STARTUP RUN");
1967 EETYPE("gen-vel", opts->bGenVel, yesno_names);
1968 RTYPE ("gen-temp", opts->tempi, 300.0);
1969 ITYPE ("gen-seed", opts->seed, -1);
1972 CCTYPE ("OPTIONS FOR BONDS");
1973 EETYPE("constraints", opts->nshake, constraints);
1974 CTYPE ("Type of constraint algorithm");
1975 EETYPE("constraint-algorithm", ir->eConstrAlg, econstr_names);
1976 CTYPE ("Do not constrain the start configuration");
1977 EETYPE("continuation", ir->bContinuation, yesno_names);
1978 CTYPE ("Use successive overrelaxation to reduce the number of shake iterations");
1979 EETYPE("Shake-SOR", ir->bShakeSOR, yesno_names);
1980 CTYPE ("Relative tolerance of shake");
1981 RTYPE ("shake-tol", ir->shake_tol, 0.0001);
1982 CTYPE ("Highest order in the expansion of the constraint coupling matrix");
1983 ITYPE ("lincs-order", ir->nProjOrder, 4);
1984 CTYPE ("Number of iterations in the final step of LINCS. 1 is fine for");
1985 CTYPE ("normal simulations, but use 2 to conserve energy in NVE runs.");
1986 CTYPE ("For energy minimization with constraints it should be 4 to 8.");
1987 ITYPE ("lincs-iter", ir->nLincsIter, 1);
1988 CTYPE ("Lincs will write a warning to the stderr if in one step a bond");
1989 CTYPE ("rotates over more degrees than");
1990 RTYPE ("lincs-warnangle", ir->LincsWarnAngle, 30.0);
1991 CTYPE ("Convert harmonic bonds to morse potentials");
1992 EETYPE("morse", opts->bMorse, yesno_names);
1994 /* Energy group exclusions */
1995 CCTYPE ("ENERGY GROUP EXCLUSIONS");
1996 CTYPE ("Pairs of energy groups for which all non-bonded interactions are excluded");
1997 STYPE ("energygrp-excl", is->egpexcl, NULL);
2001 CTYPE ("Number of walls, type, atom types, densities and box-z scale factor for Ewald");
2002 ITYPE ("nwall", ir->nwall, 0);
2003 EETYPE("wall-type", ir->wall_type, ewt_names);
2004 RTYPE ("wall-r-linpot", ir->wall_r_linpot, -1);
2005 STYPE ("wall-atomtype", is->wall_atomtype, NULL);
2006 STYPE ("wall-density", is->wall_density, NULL);
2007 RTYPE ("wall-ewald-zfac", ir->wall_ewald_zfac, 3);
2010 CCTYPE("COM PULLING");
2011 CTYPE("Pull type: no, umbrella, constraint or constant-force");
2012 EETYPE("pull", ir->ePull, epull_names);
2013 if (ir->ePull != epullNO)
2016 is->pull_grp = read_pullparams(&ninp, &inp, ir->pull, &opts->pull_start, wi);
2019 /* Enforced rotation */
2020 CCTYPE("ENFORCED ROTATION");
2021 CTYPE("Enforced rotation: No or Yes");
2022 EETYPE("rotation", ir->bRot, yesno_names);
2026 is->rot_grp = read_rotparams(&ninp, &inp, ir->rot, wi);
2030 CCTYPE("NMR refinement stuff");
2031 CTYPE ("Distance restraints type: No, Simple or Ensemble");
2032 EETYPE("disre", ir->eDisre, edisre_names);
2033 CTYPE ("Force weighting of pairs in one distance restraint: Conservative or Equal");
2034 EETYPE("disre-weighting", ir->eDisreWeighting, edisreweighting_names);
2035 CTYPE ("Use sqrt of the time averaged times the instantaneous violation");
2036 EETYPE("disre-mixed", ir->bDisreMixed, yesno_names);
2037 RTYPE ("disre-fc", ir->dr_fc, 1000.0);
2038 RTYPE ("disre-tau", ir->dr_tau, 0.0);
2039 CTYPE ("Output frequency for pair distances to energy file");
2040 ITYPE ("nstdisreout", ir->nstdisreout, 100);
2041 CTYPE ("Orientation restraints: No or Yes");
2042 EETYPE("orire", opts->bOrire, yesno_names);
2043 CTYPE ("Orientation restraints force constant and tau for time averaging");
2044 RTYPE ("orire-fc", ir->orires_fc, 0.0);
2045 RTYPE ("orire-tau", ir->orires_tau, 0.0);
2046 STYPE ("orire-fitgrp", is->orirefitgrp, NULL);
2047 CTYPE ("Output frequency for trace(SD) and S to energy file");
2048 ITYPE ("nstorireout", ir->nstorireout, 100);
2050 /* free energy variables */
2051 CCTYPE ("Free energy variables");
2052 EETYPE("free-energy", ir->efep, efep_names);
2053 STYPE ("couple-moltype", is->couple_moltype, NULL);
2054 EETYPE("couple-lambda0", opts->couple_lam0, couple_lam);
2055 EETYPE("couple-lambda1", opts->couple_lam1, couple_lam);
2056 EETYPE("couple-intramol", opts->bCoupleIntra, yesno_names);
2058 RTYPE ("init-lambda", fep->init_lambda, -1); /* start with -1 so
2060 it was not entered */
2061 ITYPE ("init-lambda-state", fep->init_fep_state, -1);
2062 RTYPE ("delta-lambda", fep->delta_lambda, 0.0);
2063 ITYPE ("nstdhdl", fep->nstdhdl, 50);
2064 STYPE ("fep-lambdas", is->fep_lambda[efptFEP], NULL);
2065 STYPE ("mass-lambdas", is->fep_lambda[efptMASS], NULL);
2066 STYPE ("coul-lambdas", is->fep_lambda[efptCOUL], NULL);
2067 STYPE ("vdw-lambdas", is->fep_lambda[efptVDW], NULL);
2068 STYPE ("bonded-lambdas", is->fep_lambda[efptBONDED], NULL);
2069 STYPE ("restraint-lambdas", is->fep_lambda[efptRESTRAINT], NULL);
2070 STYPE ("temperature-lambdas", is->fep_lambda[efptTEMPERATURE], NULL);
2071 ITYPE ("calc-lambda-neighbors", fep->lambda_neighbors, 1);
2072 STYPE ("init-lambda-weights", is->lambda_weights, NULL);
2073 EETYPE("dhdl-print-energy", fep->bPrintEnergy, yesno_names);
2074 RTYPE ("sc-alpha", fep->sc_alpha, 0.0);
2075 ITYPE ("sc-power", fep->sc_power, 1);
2076 RTYPE ("sc-r-power", fep->sc_r_power, 6.0);
2077 RTYPE ("sc-sigma", fep->sc_sigma, 0.3);
2078 EETYPE("sc-coul", fep->bScCoul, yesno_names);
2079 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2080 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2081 EETYPE("separate-dhdl-file", fep->separate_dhdl_file,
2082 separate_dhdl_file_names);
2083 EETYPE("dhdl-derivatives", fep->dhdl_derivatives, dhdl_derivatives_names);
2084 ITYPE ("dh_hist_size", fep->dh_hist_size, 0);
2085 RTYPE ("dh_hist_spacing", fep->dh_hist_spacing, 0.1);
2087 /* Non-equilibrium MD stuff */
2088 CCTYPE("Non-equilibrium MD stuff");
2089 STYPE ("acc-grps", is->accgrps, NULL);
2090 STYPE ("accelerate", is->acc, NULL);
2091 STYPE ("freezegrps", is->freeze, NULL);
2092 STYPE ("freezedim", is->frdim, NULL);
2093 RTYPE ("cos-acceleration", ir->cos_accel, 0);
2094 STYPE ("deform", is->deform, NULL);
2096 /* simulated tempering variables */
2097 CCTYPE("simulated tempering variables");
2098 EETYPE("simulated-tempering", ir->bSimTemp, yesno_names);
2099 EETYPE("simulated-tempering-scaling", ir->simtempvals->eSimTempScale, esimtemp_names);
2100 RTYPE("sim-temp-low", ir->simtempvals->simtemp_low, 300.0);
2101 RTYPE("sim-temp-high", ir->simtempvals->simtemp_high, 300.0);
2103 /* expanded ensemble variables */
2104 if (ir->efep == efepEXPANDED || ir->bSimTemp)
2106 read_expandedparams(&ninp, &inp, expand, wi);
2109 /* Electric fields */
2110 CCTYPE("Electric fields");
2111 CTYPE ("Format is number of terms (int) and for all terms an amplitude (real)");
2112 CTYPE ("and a phase angle (real)");
2113 STYPE ("E-x", is->efield_x, NULL);
2114 STYPE ("E-xt", is->efield_xt, NULL);
2115 STYPE ("E-y", is->efield_y, NULL);
2116 STYPE ("E-yt", is->efield_yt, NULL);
2117 STYPE ("E-z", is->efield_z, NULL);
2118 STYPE ("E-zt", is->efield_zt, NULL);
2120 CCTYPE("Ion/water position swapping for computational electrophysiology setups");
2121 CTYPE("Swap positions along direction: no, X, Y, Z");
2122 EETYPE("swapcoords", ir->eSwapCoords, eSwapTypes_names);
2123 if (ir->eSwapCoords != eswapNO)
2126 CTYPE("Swap attempt frequency");
2127 ITYPE("swap-frequency", ir->swap->nstswap, 1);
2128 CTYPE("Two index groups that contain the compartment-partitioning atoms");
2129 STYPE("split-group0", splitgrp0, NULL);
2130 STYPE("split-group1", splitgrp1, NULL);
2131 CTYPE("Use center of mass of split groups (yes/no), otherwise center of geometry is used");
2132 EETYPE("massw-split0", ir->swap->massw_split[0], yesno_names);
2133 EETYPE("massw-split1", ir->swap->massw_split[1], yesno_names);
2135 CTYPE("Group name of ions that can be exchanged with solvent molecules");
2136 STYPE("swap-group", swapgrp, NULL);
2137 CTYPE("Group name of solvent molecules");
2138 STYPE("solvent-group", solgrp, NULL);
2140 CTYPE("Split cylinder: radius, upper and lower extension (nm) (this will define the channels)");
2141 CTYPE("Note that the split cylinder settings do not have an influence on the swapping protocol,");
2142 CTYPE("however, if correctly defined, the ion permeation events are counted per channel");
2143 RTYPE("cyl0-r", ir->swap->cyl0r, 2.0);
2144 RTYPE("cyl0-up", ir->swap->cyl0u, 1.0);
2145 RTYPE("cyl0-down", ir->swap->cyl0l, 1.0);
2146 RTYPE("cyl1-r", ir->swap->cyl1r, 2.0);
2147 RTYPE("cyl1-up", ir->swap->cyl1u, 1.0);
2148 RTYPE("cyl1-down", ir->swap->cyl1l, 1.0);
2150 CTYPE("Average the number of ions per compartment over these many swap attempt steps");
2151 ITYPE("coupl-steps", ir->swap->nAverage, 10);
2152 CTYPE("Requested number of anions and cations for each of the two compartments");
2153 CTYPE("-1 means fix the numbers as found in time step 0");
2154 ITYPE("anionsA", ir->swap->nanions[0], -1);
2155 ITYPE("cationsA", ir->swap->ncations[0], -1);
2156 ITYPE("anionsB", ir->swap->nanions[1], -1);
2157 ITYPE("cationsB", ir->swap->ncations[1], -1);
2158 CTYPE("Start to swap ions if threshold difference to requested count is reached");
2159 RTYPE("threshold", ir->swap->threshold, 1.0);
2162 /* AdResS defined thingies */
2163 CCTYPE ("AdResS parameters");
2164 EETYPE("adress", ir->bAdress, yesno_names);
2167 snew(ir->adress, 1);
2168 read_adressparams(&ninp, &inp, ir->adress, wi);
2171 /* User defined thingies */
2172 CCTYPE ("User defined thingies");
2173 STYPE ("user1-grps", is->user1, NULL);
2174 STYPE ("user2-grps", is->user2, NULL);
2175 ITYPE ("userint1", ir->userint1, 0);
2176 ITYPE ("userint2", ir->userint2, 0);
2177 ITYPE ("userint3", ir->userint3, 0);
2178 ITYPE ("userint4", ir->userint4, 0);
2179 RTYPE ("userreal1", ir->userreal1, 0);
2180 RTYPE ("userreal2", ir->userreal2, 0);
2181 RTYPE ("userreal3", ir->userreal3, 0);
2182 RTYPE ("userreal4", ir->userreal4, 0);
2185 write_inpfile(mdparout, ninp, inp, FALSE, wi);
2186 for (i = 0; (i < ninp); i++)
2189 sfree(inp[i].value);
2193 /* Process options if necessary */
2194 for (m = 0; m < 2; m++)
2196 for (i = 0; i < 2*DIM; i++)
2205 if (sscanf(dumstr[m], "%lf", &(dumdub[m][XX])) != 1)
2207 warning_error(wi, "Pressure coupling not enough values (I need 1)");
2209 dumdub[m][YY] = dumdub[m][ZZ] = dumdub[m][XX];
2211 case epctSEMIISOTROPIC:
2212 case epctSURFACETENSION:
2213 if (sscanf(dumstr[m], "%lf%lf",
2214 &(dumdub[m][XX]), &(dumdub[m][ZZ])) != 2)
2216 warning_error(wi, "Pressure coupling not enough values (I need 2)");
2218 dumdub[m][YY] = dumdub[m][XX];
2220 case epctANISOTROPIC:
2221 if (sscanf(dumstr[m], "%lf%lf%lf%lf%lf%lf",
2222 &(dumdub[m][XX]), &(dumdub[m][YY]), &(dumdub[m][ZZ]),
2223 &(dumdub[m][3]), &(dumdub[m][4]), &(dumdub[m][5])) != 6)
2225 warning_error(wi, "Pressure coupling not enough values (I need 6)");
2229 gmx_fatal(FARGS, "Pressure coupling type %s not implemented yet",
2230 epcoupltype_names[ir->epct]);
2234 clear_mat(ir->ref_p);
2235 clear_mat(ir->compress);
2236 for (i = 0; i < DIM; i++)
2238 ir->ref_p[i][i] = dumdub[1][i];
2239 ir->compress[i][i] = dumdub[0][i];
2241 if (ir->epct == epctANISOTROPIC)
2243 ir->ref_p[XX][YY] = dumdub[1][3];
2244 ir->ref_p[XX][ZZ] = dumdub[1][4];
2245 ir->ref_p[YY][ZZ] = dumdub[1][5];
2246 if (ir->ref_p[XX][YY] != 0 && ir->ref_p[XX][ZZ] != 0 && ir->ref_p[YY][ZZ] != 0)
2248 warning(wi, "All off-diagonal reference pressures are non-zero. Are you sure you want to apply a threefold shear stress?\n");
2250 ir->compress[XX][YY] = dumdub[0][3];
2251 ir->compress[XX][ZZ] = dumdub[0][4];
2252 ir->compress[YY][ZZ] = dumdub[0][5];
2253 for (i = 0; i < DIM; i++)
2255 for (m = 0; m < i; m++)
2257 ir->ref_p[i][m] = ir->ref_p[m][i];
2258 ir->compress[i][m] = ir->compress[m][i];
2263 if (ir->comm_mode == ecmNO)
2268 opts->couple_moltype = NULL;
2269 if (strlen(is->couple_moltype) > 0)
2271 if (ir->efep != efepNO)
2273 opts->couple_moltype = strdup(is->couple_moltype);
2274 if (opts->couple_lam0 == opts->couple_lam1)
2276 warning(wi, "The lambda=0 and lambda=1 states for coupling are identical");
2278 if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE ||
2279 opts->couple_lam1 == ecouplamNONE))
2281 warning(wi, "For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used");
2286 warning(wi, "Can not couple a molecule with free_energy = no");
2289 /* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
2290 if (ir->efep != efepNO)
2292 if (fep->delta_lambda > 0)
2294 ir->efep = efepSLOWGROWTH;
2300 fep->bPrintEnergy = TRUE;
2301 /* always print out the energy to dhdl if we are doing expanded ensemble, since we need the total energy
2302 if the temperature is changing. */
2305 if ((ir->efep != efepNO) || ir->bSimTemp)
2307 ir->bExpanded = FALSE;
2308 if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
2310 ir->bExpanded = TRUE;
2312 do_fep_params(ir, is->fep_lambda, is->lambda_weights);
2313 if (ir->bSimTemp) /* done after fep params */
2315 do_simtemp_params(ir);
2320 ir->fepvals->n_lambda = 0;
2323 /* WALL PARAMETERS */
2325 do_wall_params(ir, is->wall_atomtype, is->wall_density, opts);
2327 /* ORIENTATION RESTRAINT PARAMETERS */
2329 if (opts->bOrire && str_nelem(is->orirefitgrp, MAXPTR, NULL) != 1)
2331 warning_error(wi, "ERROR: Need one orientation restraint fit group\n");
2334 /* DEFORMATION PARAMETERS */
2336 clear_mat(ir->deform);
2337 for (i = 0; i < 6; i++)
2341 m = sscanf(is->deform, "%lf %lf %lf %lf %lf %lf",
2342 &(dumdub[0][0]), &(dumdub[0][1]), &(dumdub[0][2]),
2343 &(dumdub[0][3]), &(dumdub[0][4]), &(dumdub[0][5]));
2344 for (i = 0; i < 3; i++)
2346 ir->deform[i][i] = dumdub[0][i];
2348 ir->deform[YY][XX] = dumdub[0][3];
2349 ir->deform[ZZ][XX] = dumdub[0][4];
2350 ir->deform[ZZ][YY] = dumdub[0][5];
2351 if (ir->epc != epcNO)
2353 for (i = 0; i < 3; i++)
2355 for (j = 0; j <= i; j++)
2357 if (ir->deform[i][j] != 0 && ir->compress[i][j] != 0)
2359 warning_error(wi, "A box element has deform set and compressibility > 0");
2363 for (i = 0; i < 3; i++)
2365 for (j = 0; j < i; j++)
2367 if (ir->deform[i][j] != 0)
2369 for (m = j; m < DIM; m++)
2371 if (ir->compress[m][j] != 0)
2373 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.");
2374 warning(wi, warn_buf);
2382 /* Ion/water position swapping checks */
2383 if (ir->eSwapCoords != eswapNO)
2385 if (ir->swap->nstswap < 1)
2387 warning_error(wi, "swap_frequency must be 1 or larger when ion swapping is requested");
2389 if (ir->swap->nAverage < 1)
2391 warning_error(wi, "coupl_steps must be 1 or larger.\n");
2393 if (ir->swap->threshold < 1.0)
2395 warning_error(wi, "Ion count threshold must be at least 1.\n");
2403 static int search_QMstring(const char *s, int ng, const char *gn[])
2405 /* same as normal search_string, but this one searches QM strings */
2408 for (i = 0; (i < ng); i++)
2410 if (gmx_strcasecmp(s, gn[i]) == 0)
2416 gmx_fatal(FARGS, "this QM method or basisset (%s) is not implemented\n!", s);
2420 } /* search_QMstring */
2422 /* We would like gn to be const as well, but C doesn't allow this */
2423 int search_string(const char *s, int ng, char *gn[])
2427 for (i = 0; (i < ng); i++)
2429 if (gmx_strcasecmp(s, gn[i]) == 0)
2436 "Group %s referenced in the .mdp file was not found in the index file.\n"
2437 "Group names must match either [moleculetype] names or custom index group\n"
2438 "names, in which case you must supply an index file to the '-n' option\n"
2445 static gmx_bool do_numbering(int natoms, gmx_groups_t *groups, int ng, char *ptrs[],
2446 t_blocka *block, char *gnames[],
2447 int gtype, int restnm,
2448 int grptp, gmx_bool bVerbose,
2451 unsigned short *cbuf;
2452 t_grps *grps = &(groups->grps[gtype]);
2453 int i, j, gid, aj, ognr, ntot = 0;
2456 char warn_buf[STRLEN];
2460 fprintf(debug, "Starting numbering %d groups of type %d\n", ng, gtype);
2463 title = gtypes[gtype];
2466 /* Mark all id's as not set */
2467 for (i = 0; (i < natoms); i++)
2472 snew(grps->nm_ind, ng+1); /* +1 for possible rest group */
2473 for (i = 0; (i < ng); i++)
2475 /* Lookup the group name in the block structure */
2476 gid = search_string(ptrs[i], block->nr, gnames);
2477 if ((grptp != egrptpONE) || (i == 0))
2479 grps->nm_ind[grps->nr++] = gid;
2483 fprintf(debug, "Found gid %d for group %s\n", gid, ptrs[i]);
2486 /* Now go over the atoms in the group */
2487 for (j = block->index[gid]; (j < block->index[gid+1]); j++)
2492 /* Range checking */
2493 if ((aj < 0) || (aj >= natoms))
2495 gmx_fatal(FARGS, "Invalid atom number %d in indexfile", aj);
2497 /* Lookup up the old group number */
2501 gmx_fatal(FARGS, "Atom %d in multiple %s groups (%d and %d)",
2502 aj+1, title, ognr+1, i+1);
2506 /* Store the group number in buffer */
2507 if (grptp == egrptpONE)
2520 /* Now check whether we have done all atoms */
2524 if (grptp == egrptpALL)
2526 gmx_fatal(FARGS, "%d atoms are not part of any of the %s groups",
2527 natoms-ntot, title);
2529 else if (grptp == egrptpPART)
2531 sprintf(warn_buf, "%d atoms are not part of any of the %s groups",
2532 natoms-ntot, title);
2533 warning_note(wi, warn_buf);
2535 /* Assign all atoms currently unassigned to a rest group */
2536 for (j = 0; (j < natoms); j++)
2538 if (cbuf[j] == NOGID)
2544 if (grptp != egrptpPART)
2549 "Making dummy/rest group for %s containing %d elements\n",
2550 title, natoms-ntot);
2552 /* Add group name "rest" */
2553 grps->nm_ind[grps->nr] = restnm;
2555 /* Assign the rest name to all atoms not currently assigned to a group */
2556 for (j = 0; (j < natoms); j++)
2558 if (cbuf[j] == NOGID)
2567 if (grps->nr == 1 && (ntot == 0 || ntot == natoms))
2569 /* All atoms are part of one (or no) group, no index required */
2570 groups->ngrpnr[gtype] = 0;
2571 groups->grpnr[gtype] = NULL;
2575 groups->ngrpnr[gtype] = natoms;
2576 snew(groups->grpnr[gtype], natoms);
2577 for (j = 0; (j < natoms); j++)
2579 groups->grpnr[gtype][j] = cbuf[j];
2585 return (bRest && grptp == egrptpPART);
2588 static void calc_nrdf(gmx_mtop_t *mtop, t_inputrec *ir, char **gnames)
2591 gmx_groups_t *groups;
2593 int natoms, ai, aj, i, j, d, g, imin, jmin;
2595 int *nrdf2, *na_vcm, na_tot;
2596 double *nrdf_tc, *nrdf_vcm, nrdf_uc, n_sub = 0;
2597 gmx_mtop_atomloop_all_t aloop;
2599 int mb, mol, ftype, as;
2600 gmx_molblock_t *molb;
2601 gmx_moltype_t *molt;
2604 * First calc 3xnr-atoms for each group
2605 * then subtract half a degree of freedom for each constraint
2607 * Only atoms and nuclei contribute to the degrees of freedom...
2612 groups = &mtop->groups;
2613 natoms = mtop->natoms;
2615 /* Allocate one more for a possible rest group */
2616 /* We need to sum degrees of freedom into doubles,
2617 * since floats give too low nrdf's above 3 million atoms.
2619 snew(nrdf_tc, groups->grps[egcTC].nr+1);
2620 snew(nrdf_vcm, groups->grps[egcVCM].nr+1);
2621 snew(na_vcm, groups->grps[egcVCM].nr+1);
2623 for (i = 0; i < groups->grps[egcTC].nr; i++)
2627 for (i = 0; i < groups->grps[egcVCM].nr+1; i++)
2632 snew(nrdf2, natoms);
2633 aloop = gmx_mtop_atomloop_all_init(mtop);
2634 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
2637 if (atom->ptype == eptAtom || atom->ptype == eptNucleus)
2639 g = ggrpnr(groups, egcFREEZE, i);
2640 /* Double count nrdf for particle i */
2641 for (d = 0; d < DIM; d++)
2643 if (opts->nFreeze[g][d] == 0)
2648 nrdf_tc [ggrpnr(groups, egcTC, i)] += 0.5*nrdf2[i];
2649 nrdf_vcm[ggrpnr(groups, egcVCM, i)] += 0.5*nrdf2[i];
2654 for (mb = 0; mb < mtop->nmolblock; mb++)
2656 molb = &mtop->molblock[mb];
2657 molt = &mtop->moltype[molb->type];
2658 atom = molt->atoms.atom;
2659 for (mol = 0; mol < molb->nmol; mol++)
2661 for (ftype = F_CONSTR; ftype <= F_CONSTRNC; ftype++)
2663 ia = molt->ilist[ftype].iatoms;
2664 for (i = 0; i < molt->ilist[ftype].nr; )
2666 /* Subtract degrees of freedom for the constraints,
2667 * if the particles still have degrees of freedom left.
2668 * If one of the particles is a vsite or a shell, then all
2669 * constraint motion will go there, but since they do not
2670 * contribute to the constraints the degrees of freedom do not
2675 if (((atom[ia[1]].ptype == eptNucleus) ||
2676 (atom[ia[1]].ptype == eptAtom)) &&
2677 ((atom[ia[2]].ptype == eptNucleus) ||
2678 (atom[ia[2]].ptype == eptAtom)))
2696 imin = min(imin, nrdf2[ai]);
2697 jmin = min(jmin, nrdf2[aj]);
2700 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2701 nrdf_tc [ggrpnr(groups, egcTC, aj)] -= 0.5*jmin;
2702 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2703 nrdf_vcm[ggrpnr(groups, egcVCM, aj)] -= 0.5*jmin;
2705 ia += interaction_function[ftype].nratoms+1;
2706 i += interaction_function[ftype].nratoms+1;
2709 ia = molt->ilist[F_SETTLE].iatoms;
2710 for (i = 0; i < molt->ilist[F_SETTLE].nr; )
2712 /* Subtract 1 dof from every atom in the SETTLE */
2713 for (j = 0; j < 3; j++)
2716 imin = min(2, nrdf2[ai]);
2718 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2719 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2724 as += molt->atoms.nr;
2728 if (ir->ePull == epullCONSTRAINT)
2730 /* Correct nrdf for the COM constraints.
2731 * We correct using the TC and VCM group of the first atom
2732 * in the reference and pull group. If atoms in one pull group
2733 * belong to different TC or VCM groups it is anyhow difficult
2734 * to determine the optimal nrdf assignment.
2738 for (i = 0; i < pull->ncoord; i++)
2742 for (j = 0; j < 2; j++)
2744 const t_pull_group *pgrp;
2746 pgrp = &pull->group[pull->coord[i].group[j]];
2750 /* Subtract 1/2 dof from each group */
2752 nrdf_tc [ggrpnr(groups, egcTC, ai)] -= 0.5*imin;
2753 nrdf_vcm[ggrpnr(groups, egcVCM, ai)] -= 0.5*imin;
2754 if (nrdf_tc[ggrpnr(groups, egcTC, ai)] < 0)
2756 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)]]);
2761 /* We need to subtract the whole DOF from group j=1 */
2768 if (ir->nstcomm != 0)
2770 /* Subtract 3 from the number of degrees of freedom in each vcm group
2771 * when com translation is removed and 6 when rotation is removed
2774 switch (ir->comm_mode)
2777 n_sub = ndof_com(ir);
2784 gmx_incons("Checking comm_mode");
2787 for (i = 0; i < groups->grps[egcTC].nr; i++)
2789 /* Count the number of atoms of TC group i for every VCM group */
2790 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2795 for (ai = 0; ai < natoms; ai++)
2797 if (ggrpnr(groups, egcTC, ai) == i)
2799 na_vcm[ggrpnr(groups, egcVCM, ai)]++;
2803 /* Correct for VCM removal according to the fraction of each VCM
2804 * group present in this TC group.
2806 nrdf_uc = nrdf_tc[i];
2809 fprintf(debug, "T-group[%d] nrdf_uc = %g, n_sub = %g\n",
2813 for (j = 0; j < groups->grps[egcVCM].nr+1; j++)
2815 if (nrdf_vcm[j] > n_sub)
2817 nrdf_tc[i] += nrdf_uc*((double)na_vcm[j]/(double)na_tot)*
2818 (nrdf_vcm[j] - n_sub)/nrdf_vcm[j];
2822 fprintf(debug, " nrdf_vcm[%d] = %g, nrdf = %g\n",
2823 j, nrdf_vcm[j], nrdf_tc[i]);
2828 for (i = 0; (i < groups->grps[egcTC].nr); i++)
2830 opts->nrdf[i] = nrdf_tc[i];
2831 if (opts->nrdf[i] < 0)
2836 "Number of degrees of freedom in T-Coupling group %s is %.2f\n",
2837 gnames[groups->grps[egcTC].nm_ind[i]], opts->nrdf[i]);
2846 static void decode_cos(char *s, t_cosines *cosine)
2849 char format[STRLEN], f1[STRLEN];
2861 sscanf(t, "%d", &(cosine->n));
2868 snew(cosine->a, cosine->n);
2869 snew(cosine->phi, cosine->n);
2871 sprintf(format, "%%*d");
2872 for (i = 0; (i < cosine->n); i++)
2875 strcat(f1, "%lf%lf");
2876 if (sscanf(t, f1, &a, &phi) < 2)
2878 gmx_fatal(FARGS, "Invalid input for electric field shift: '%s'", t);
2881 cosine->phi[i] = phi;
2882 strcat(format, "%*lf%*lf");
2889 static gmx_bool do_egp_flag(t_inputrec *ir, gmx_groups_t *groups,
2890 const char *option, const char *val, int flag)
2892 /* The maximum number of energy group pairs would be MAXPTR*(MAXPTR+1)/2.
2893 * But since this is much larger than STRLEN, such a line can not be parsed.
2894 * The real maximum is the number of names that fit in a string: STRLEN/2.
2896 #define EGP_MAX (STRLEN/2)
2897 int nelem, i, j, k, nr;
2898 char *names[EGP_MAX];
2902 gnames = groups->grpname;
2904 nelem = str_nelem(val, EGP_MAX, names);
2907 gmx_fatal(FARGS, "The number of groups for %s is odd", option);
2909 nr = groups->grps[egcENER].nr;
2911 for (i = 0; i < nelem/2; i++)
2915 gmx_strcasecmp(names[2*i], *(gnames[groups->grps[egcENER].nm_ind[j]])))
2921 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
2922 names[2*i], option);
2926 gmx_strcasecmp(names[2*i+1], *(gnames[groups->grps[egcENER].nm_ind[k]])))
2932 gmx_fatal(FARGS, "%s in %s is not an energy group\n",
2933 names[2*i+1], option);
2935 if ((j < nr) && (k < nr))
2937 ir->opts.egp_flags[nr*j+k] |= flag;
2938 ir->opts.egp_flags[nr*k+j] |= flag;
2947 static void make_swap_groups(
2956 int ig = -1, i = 0, j;
2960 /* Just a quick check here, more thorough checks are in mdrun */
2961 if (strcmp(splitg0name, splitg1name) == 0)
2963 gmx_fatal(FARGS, "The split groups can not both be '%s'.", splitg0name);
2966 /* First get the swap group index atoms */
2967 ig = search_string(swapgname, grps->nr, gnames);
2968 swap->nat = grps->index[ig+1] - grps->index[ig];
2971 fprintf(stderr, "Swap group '%s' contains %d atoms.\n", swapgname, swap->nat);
2972 snew(swap->ind, swap->nat);
2973 for (i = 0; i < swap->nat; i++)
2975 swap->ind[i] = grps->a[grps->index[ig]+i];
2980 gmx_fatal(FARGS, "You defined an empty group of atoms for swapping.");
2983 /* Now do so for the split groups */
2984 for (j = 0; j < 2; j++)
2988 splitg = splitg0name;
2992 splitg = splitg1name;
2995 ig = search_string(splitg, grps->nr, gnames);
2996 swap->nat_split[j] = grps->index[ig+1] - grps->index[ig];
2997 if (swap->nat_split[j] > 0)
2999 fprintf(stderr, "Split group %d '%s' contains %d atom%s.\n",
3000 j, splitg, swap->nat_split[j], (swap->nat_split[j] > 1) ? "s" : "");
3001 snew(swap->ind_split[j], swap->nat_split[j]);
3002 for (i = 0; i < swap->nat_split[j]; i++)
3004 swap->ind_split[j][i] = grps->a[grps->index[ig]+i];
3009 gmx_fatal(FARGS, "Split group %d has to contain at least 1 atom!", j);
3013 /* Now get the solvent group index atoms */
3014 ig = search_string(solgname, grps->nr, gnames);
3015 swap->nat_sol = grps->index[ig+1] - grps->index[ig];
3016 if (swap->nat_sol > 0)
3018 fprintf(stderr, "Solvent group '%s' contains %d atoms.\n", solgname, swap->nat_sol);
3019 snew(swap->ind_sol, swap->nat_sol);
3020 for (i = 0; i < swap->nat_sol; i++)
3022 swap->ind_sol[i] = grps->a[grps->index[ig]+i];
3027 gmx_fatal(FARGS, "You defined an empty group of solvent. Cannot exchange ions.");
3032 void do_index(const char* mdparin, const char *ndx,
3035 t_inputrec *ir, rvec *v,
3039 gmx_groups_t *groups;
3043 char warnbuf[STRLEN], **gnames;
3044 int nr, ntcg, ntau_t, nref_t, nacc, nofg, nSA, nSA_points, nSA_time, nSA_temp;
3047 int nacg, nfreeze, nfrdim, nenergy, nvcm, nuser;
3048 char *ptr1[MAXPTR], *ptr2[MAXPTR], *ptr3[MAXPTR];
3049 int i, j, k, restnm;
3051 gmx_bool bExcl, bTable, bSetTCpar, bAnneal, bRest;
3052 int nQMmethod, nQMbasis, nQMcharge, nQMmult, nbSH, nCASorb, nCASelec,
3053 nSAon, nSAoff, nSAsteps, nQMg, nbOPT, nbTS;
3054 char warn_buf[STRLEN];
3058 fprintf(stderr, "processing index file...\n");
3064 snew(grps->index, 1);
3066 atoms_all = gmx_mtop_global_atoms(mtop);
3067 analyse(&atoms_all, grps, &gnames, FALSE, TRUE);
3068 free_t_atoms(&atoms_all, FALSE);
3072 grps = init_index(ndx, &gnames);
3075 groups = &mtop->groups;
3076 natoms = mtop->natoms;
3077 symtab = &mtop->symtab;
3079 snew(groups->grpname, grps->nr+1);
3081 for (i = 0; (i < grps->nr); i++)
3083 groups->grpname[i] = put_symtab(symtab, gnames[i]);
3085 groups->grpname[i] = put_symtab(symtab, "rest");
3087 srenew(gnames, grps->nr+1);
3088 gnames[restnm] = *(groups->grpname[i]);
3089 groups->ngrpname = grps->nr+1;
3091 set_warning_line(wi, mdparin, -1);
3093 ntau_t = str_nelem(is->tau_t, MAXPTR, ptr1);
3094 nref_t = str_nelem(is->ref_t, MAXPTR, ptr2);
3095 ntcg = str_nelem(is->tcgrps, MAXPTR, ptr3);
3096 if ((ntau_t != ntcg) || (nref_t != ntcg))
3098 gmx_fatal(FARGS, "Invalid T coupling input: %d groups, %d ref-t values and "
3099 "%d tau-t values", ntcg, nref_t, ntau_t);
3102 bSetTCpar = (ir->etc || EI_SD(ir->eI) || ir->eI == eiBD || EI_TPI(ir->eI));
3103 do_numbering(natoms, groups, ntcg, ptr3, grps, gnames, egcTC,
3104 restnm, bSetTCpar ? egrptpALL : egrptpALL_GENREST, bVerbose, wi);
3105 nr = groups->grps[egcTC].nr;
3107 snew(ir->opts.nrdf, nr);
3108 snew(ir->opts.tau_t, nr);
3109 snew(ir->opts.ref_t, nr);
3110 if (ir->eI == eiBD && ir->bd_fric == 0)
3112 fprintf(stderr, "bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
3119 gmx_fatal(FARGS, "Not enough ref-t and tau-t values!");
3123 for (i = 0; (i < nr); i++)
3125 ir->opts.tau_t[i] = strtod(ptr1[i], NULL);
3126 if ((ir->eI == eiBD || ir->eI == eiSD2) && ir->opts.tau_t[i] <= 0)
3128 sprintf(warn_buf, "With integrator %s tau-t should be larger than 0", ei_names[ir->eI]);
3129 warning_error(wi, warn_buf);
3132 if (ir->etc != etcVRESCALE && ir->opts.tau_t[i] == 0)
3134 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.");
3137 if (ir->opts.tau_t[i] >= 0)
3139 tau_min = min(tau_min, ir->opts.tau_t[i]);
3142 if (ir->etc != etcNO && ir->nsttcouple == -1)
3144 ir->nsttcouple = ir_optimal_nsttcouple(ir);
3149 if ((ir->etc == etcNOSEHOOVER) && (ir->epc == epcBERENDSEN))
3151 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");
3153 if ((ir->epc == epcMTTK) && (ir->etc > etcNO))
3155 if (ir->nstpcouple != ir->nsttcouple)
3157 int mincouple = min(ir->nstpcouple, ir->nsttcouple);
3158 ir->nstpcouple = ir->nsttcouple = mincouple;
3159 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);
3160 warning_note(wi, warn_buf);
3164 /* velocity verlet with averaged kinetic energy KE = 0.5*(v(t+1/2) - v(t-1/2)) is implemented
3165 primarily for testing purposes, and does not work with temperature coupling other than 1 */
3167 if (ETC_ANDERSEN(ir->etc))
3169 if (ir->nsttcouple != 1)
3172 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");
3173 warning_note(wi, warn_buf);
3176 nstcmin = tcouple_min_integration_steps(ir->etc);
3179 if (tau_min/(ir->delta_t*ir->nsttcouple) < nstcmin)
3181 sprintf(warn_buf, "For proper integration of the %s thermostat, tau-t (%g) should be at least %d times larger than nsttcouple*dt (%g)",
3182 ETCOUPLTYPE(ir->etc),
3184 ir->nsttcouple*ir->delta_t);
3185 warning(wi, warn_buf);
3188 for (i = 0; (i < nr); i++)
3190 ir->opts.ref_t[i] = strtod(ptr2[i], NULL);
3191 if (ir->opts.ref_t[i] < 0)
3193 gmx_fatal(FARGS, "ref-t for group %d negative", i);
3196 /* set the lambda mc temperature to the md integrator temperature (which should be defined
3197 if we are in this conditional) if mc_temp is negative */
3198 if (ir->expandedvals->mc_temp < 0)
3200 ir->expandedvals->mc_temp = ir->opts.ref_t[0]; /*for now, set to the first reft */
3204 /* Simulated annealing for each group. There are nr groups */
3205 nSA = str_nelem(is->anneal, MAXPTR, ptr1);
3206 if (nSA == 1 && (ptr1[0][0] == 'n' || ptr1[0][0] == 'N'))
3210 if (nSA > 0 && nSA != nr)
3212 gmx_fatal(FARGS, "Not enough annealing values: %d (for %d groups)\n", nSA, nr);
3216 snew(ir->opts.annealing, nr);
3217 snew(ir->opts.anneal_npoints, nr);
3218 snew(ir->opts.anneal_time, nr);
3219 snew(ir->opts.anneal_temp, nr);
3220 for (i = 0; i < nr; i++)
3222 ir->opts.annealing[i] = eannNO;
3223 ir->opts.anneal_npoints[i] = 0;
3224 ir->opts.anneal_time[i] = NULL;
3225 ir->opts.anneal_temp[i] = NULL;
3230 for (i = 0; i < nr; i++)
3232 if (ptr1[i][0] == 'n' || ptr1[i][0] == 'N')
3234 ir->opts.annealing[i] = eannNO;
3236 else if (ptr1[i][0] == 's' || ptr1[i][0] == 'S')
3238 ir->opts.annealing[i] = eannSINGLE;
3241 else if (ptr1[i][0] == 'p' || ptr1[i][0] == 'P')
3243 ir->opts.annealing[i] = eannPERIODIC;
3249 /* Read the other fields too */
3250 nSA_points = str_nelem(is->anneal_npoints, MAXPTR, ptr1);
3251 if (nSA_points != nSA)
3253 gmx_fatal(FARGS, "Found %d annealing-npoints values for %d groups\n", nSA_points, nSA);
3255 for (k = 0, i = 0; i < nr; i++)
3257 ir->opts.anneal_npoints[i] = strtol(ptr1[i], NULL, 10);
3258 if (ir->opts.anneal_npoints[i] == 1)
3260 gmx_fatal(FARGS, "Please specify at least a start and an end point for annealing\n");
3262 snew(ir->opts.anneal_time[i], ir->opts.anneal_npoints[i]);
3263 snew(ir->opts.anneal_temp[i], ir->opts.anneal_npoints[i]);
3264 k += ir->opts.anneal_npoints[i];
3267 nSA_time = str_nelem(is->anneal_time, MAXPTR, ptr1);
3270 gmx_fatal(FARGS, "Found %d annealing-time values, wanter %d\n", nSA_time, k);
3272 nSA_temp = str_nelem(is->anneal_temp, MAXPTR, ptr2);
3275 gmx_fatal(FARGS, "Found %d annealing-temp values, wanted %d\n", nSA_temp, k);
3278 for (i = 0, k = 0; i < nr; i++)
3281 for (j = 0; j < ir->opts.anneal_npoints[i]; j++)
3283 ir->opts.anneal_time[i][j] = strtod(ptr1[k], NULL);
3284 ir->opts.anneal_temp[i][j] = strtod(ptr2[k], NULL);
3287 if (ir->opts.anneal_time[i][0] > (ir->init_t+GMX_REAL_EPS))
3289 gmx_fatal(FARGS, "First time point for annealing > init_t.\n");
3295 if (ir->opts.anneal_time[i][j] < ir->opts.anneal_time[i][j-1])
3297 gmx_fatal(FARGS, "Annealing timepoints out of order: t=%f comes after t=%f\n",
3298 ir->opts.anneal_time[i][j], ir->opts.anneal_time[i][j-1]);
3301 if (ir->opts.anneal_temp[i][j] < 0)
3303 gmx_fatal(FARGS, "Found negative temperature in annealing: %f\n", ir->opts.anneal_temp[i][j]);
3308 /* Print out some summary information, to make sure we got it right */
3309 for (i = 0, k = 0; i < nr; i++)
3311 if (ir->opts.annealing[i] != eannNO)
3313 j = groups->grps[egcTC].nm_ind[i];
3314 fprintf(stderr, "Simulated annealing for group %s: %s, %d timepoints\n",
3315 *(groups->grpname[j]), eann_names[ir->opts.annealing[i]],
3316 ir->opts.anneal_npoints[i]);
3317 fprintf(stderr, "Time (ps) Temperature (K)\n");
3318 /* All terms except the last one */
3319 for (j = 0; j < (ir->opts.anneal_npoints[i]-1); j++)
3321 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3324 /* Finally the last one */
3325 j = ir->opts.anneal_npoints[i]-1;
3326 if (ir->opts.annealing[i] == eannSINGLE)
3328 fprintf(stderr, "%9.1f- %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3332 fprintf(stderr, "%9.1f %5.1f\n", ir->opts.anneal_time[i][j], ir->opts.anneal_temp[i][j]);
3333 if (fabs(ir->opts.anneal_temp[i][j]-ir->opts.anneal_temp[i][0]) > GMX_REAL_EPS)
3335 warning_note(wi, "There is a temperature jump when your annealing loops back.\n");
3344 if (ir->ePull != epullNO)
3346 make_pull_groups(ir->pull, is->pull_grp, grps, gnames);
3348 make_pull_coords(ir->pull);
3353 make_rotation_groups(ir->rot, is->rot_grp, grps, gnames);
3356 if (ir->eSwapCoords != eswapNO)
3358 make_swap_groups(ir->swap, swapgrp, splitgrp0, splitgrp1, solgrp, grps, gnames);
3361 nacc = str_nelem(is->acc, MAXPTR, ptr1);
3362 nacg = str_nelem(is->accgrps, MAXPTR, ptr2);
3363 if (nacg*DIM != nacc)
3365 gmx_fatal(FARGS, "Invalid Acceleration input: %d groups and %d acc. values",
3368 do_numbering(natoms, groups, nacg, ptr2, grps, gnames, egcACC,
3369 restnm, egrptpALL_GENREST, bVerbose, wi);
3370 nr = groups->grps[egcACC].nr;
3371 snew(ir->opts.acc, nr);
3372 ir->opts.ngacc = nr;
3374 for (i = k = 0; (i < nacg); i++)
3376 for (j = 0; (j < DIM); j++, k++)
3378 ir->opts.acc[i][j] = strtod(ptr1[k], NULL);
3381 for (; (i < nr); i++)
3383 for (j = 0; (j < DIM); j++)
3385 ir->opts.acc[i][j] = 0;
3389 nfrdim = str_nelem(is->frdim, MAXPTR, ptr1);
3390 nfreeze = str_nelem(is->freeze, MAXPTR, ptr2);
3391 if (nfrdim != DIM*nfreeze)
3393 gmx_fatal(FARGS, "Invalid Freezing input: %d groups and %d freeze values",
3396 do_numbering(natoms, groups, nfreeze, ptr2, grps, gnames, egcFREEZE,
3397 restnm, egrptpALL_GENREST, bVerbose, wi);
3398 nr = groups->grps[egcFREEZE].nr;
3399 ir->opts.ngfrz = nr;
3400 snew(ir->opts.nFreeze, nr);
3401 for (i = k = 0; (i < nfreeze); i++)
3403 for (j = 0; (j < DIM); j++, k++)
3405 ir->opts.nFreeze[i][j] = (gmx_strncasecmp(ptr1[k], "Y", 1) == 0);
3406 if (!ir->opts.nFreeze[i][j])
3408 if (gmx_strncasecmp(ptr1[k], "N", 1) != 0)
3410 sprintf(warnbuf, "Please use Y(ES) or N(O) for freezedim only "
3411 "(not %s)", ptr1[k]);
3412 warning(wi, warn_buf);
3417 for (; (i < nr); i++)
3419 for (j = 0; (j < DIM); j++)
3421 ir->opts.nFreeze[i][j] = 0;
3425 nenergy = str_nelem(is->energy, MAXPTR, ptr1);
3426 do_numbering(natoms, groups, nenergy, ptr1, grps, gnames, egcENER,
3427 restnm, egrptpALL_GENREST, bVerbose, wi);
3428 add_wall_energrps(groups, ir->nwall, symtab);
3429 ir->opts.ngener = groups->grps[egcENER].nr;
3430 nvcm = str_nelem(is->vcm, MAXPTR, ptr1);
3432 do_numbering(natoms, groups, nvcm, ptr1, grps, gnames, egcVCM,
3433 restnm, nvcm == 0 ? egrptpALL_GENREST : egrptpPART, bVerbose, wi);
3436 warning(wi, "Some atoms are not part of any center of mass motion removal group.\n"
3437 "This may lead to artifacts.\n"
3438 "In most cases one should use one group for the whole system.");
3441 /* Now we have filled the freeze struct, so we can calculate NRDF */
3442 calc_nrdf(mtop, ir, gnames);
3448 /* Must check per group! */
3449 for (i = 0; (i < ir->opts.ngtc); i++)
3451 ntot += ir->opts.nrdf[i];
3453 if (ntot != (DIM*natoms))
3455 fac = sqrt(ntot/(DIM*natoms));
3458 fprintf(stderr, "Scaling velocities by a factor of %.3f to account for constraints\n"
3459 "and removal of center of mass motion\n", fac);
3461 for (i = 0; (i < natoms); i++)
3463 svmul(fac, v[i], v[i]);
3468 nuser = str_nelem(is->user1, MAXPTR, ptr1);
3469 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser1,
3470 restnm, egrptpALL_GENREST, bVerbose, wi);
3471 nuser = str_nelem(is->user2, MAXPTR, ptr1);
3472 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcUser2,
3473 restnm, egrptpALL_GENREST, bVerbose, wi);
3474 nuser = str_nelem(is->x_compressed_groups, MAXPTR, ptr1);
3475 do_numbering(natoms, groups, nuser, ptr1, grps, gnames, egcCompressedX,
3476 restnm, egrptpONE, bVerbose, wi);
3477 nofg = str_nelem(is->orirefitgrp, MAXPTR, ptr1);
3478 do_numbering(natoms, groups, nofg, ptr1, grps, gnames, egcORFIT,
3479 restnm, egrptpALL_GENREST, bVerbose, wi);
3481 /* QMMM input processing */
3482 nQMg = str_nelem(is->QMMM, MAXPTR, ptr1);
3483 nQMmethod = str_nelem(is->QMmethod, MAXPTR, ptr2);
3484 nQMbasis = str_nelem(is->QMbasis, MAXPTR, ptr3);
3485 if ((nQMmethod != nQMg) || (nQMbasis != nQMg))
3487 gmx_fatal(FARGS, "Invalid QMMM input: %d groups %d basissets"
3488 " and %d methods\n", nQMg, nQMbasis, nQMmethod);
3490 /* group rest, if any, is always MM! */
3491 do_numbering(natoms, groups, nQMg, ptr1, grps, gnames, egcQMMM,
3492 restnm, egrptpALL_GENREST, bVerbose, wi);
3493 nr = nQMg; /*atoms->grps[egcQMMM].nr;*/
3494 ir->opts.ngQM = nQMg;
3495 snew(ir->opts.QMmethod, nr);
3496 snew(ir->opts.QMbasis, nr);
3497 for (i = 0; i < nr; i++)
3499 /* input consists of strings: RHF CASSCF PM3 .. These need to be
3500 * converted to the corresponding enum in names.c
3502 ir->opts.QMmethod[i] = search_QMstring(ptr2[i], eQMmethodNR,
3504 ir->opts.QMbasis[i] = search_QMstring(ptr3[i], eQMbasisNR,
3508 nQMmult = str_nelem(is->QMmult, MAXPTR, ptr1);
3509 nQMcharge = str_nelem(is->QMcharge, MAXPTR, ptr2);
3510 nbSH = str_nelem(is->bSH, MAXPTR, ptr3);
3511 snew(ir->opts.QMmult, nr);
3512 snew(ir->opts.QMcharge, nr);
3513 snew(ir->opts.bSH, nr);
3515 for (i = 0; i < nr; i++)
3517 ir->opts.QMmult[i] = strtol(ptr1[i], NULL, 10);
3518 ir->opts.QMcharge[i] = strtol(ptr2[i], NULL, 10);
3519 ir->opts.bSH[i] = (gmx_strncasecmp(ptr3[i], "Y", 1) == 0);
3522 nCASelec = str_nelem(is->CASelectrons, MAXPTR, ptr1);
3523 nCASorb = str_nelem(is->CASorbitals, MAXPTR, ptr2);
3524 snew(ir->opts.CASelectrons, nr);
3525 snew(ir->opts.CASorbitals, nr);
3526 for (i = 0; i < nr; i++)
3528 ir->opts.CASelectrons[i] = strtol(ptr1[i], NULL, 10);
3529 ir->opts.CASorbitals[i] = strtol(ptr2[i], NULL, 10);
3531 /* special optimization options */
3533 nbOPT = str_nelem(is->bOPT, MAXPTR, ptr1);
3534 nbTS = str_nelem(is->bTS, MAXPTR, ptr2);
3535 snew(ir->opts.bOPT, nr);
3536 snew(ir->opts.bTS, nr);
3537 for (i = 0; i < nr; i++)
3539 ir->opts.bOPT[i] = (gmx_strncasecmp(ptr1[i], "Y", 1) == 0);
3540 ir->opts.bTS[i] = (gmx_strncasecmp(ptr2[i], "Y", 1) == 0);
3542 nSAon = str_nelem(is->SAon, MAXPTR, ptr1);
3543 nSAoff = str_nelem(is->SAoff, MAXPTR, ptr2);
3544 nSAsteps = str_nelem(is->SAsteps, MAXPTR, ptr3);
3545 snew(ir->opts.SAon, nr);
3546 snew(ir->opts.SAoff, nr);
3547 snew(ir->opts.SAsteps, nr);
3549 for (i = 0; i < nr; i++)
3551 ir->opts.SAon[i] = strtod(ptr1[i], NULL);
3552 ir->opts.SAoff[i] = strtod(ptr2[i], NULL);
3553 ir->opts.SAsteps[i] = strtol(ptr3[i], NULL, 10);
3555 /* end of QMMM input */
3559 for (i = 0; (i < egcNR); i++)
3561 fprintf(stderr, "%-16s has %d element(s):", gtypes[i], groups->grps[i].nr);
3562 for (j = 0; (j < groups->grps[i].nr); j++)
3564 fprintf(stderr, " %s", *(groups->grpname[groups->grps[i].nm_ind[j]]));
3566 fprintf(stderr, "\n");
3570 nr = groups->grps[egcENER].nr;
3571 snew(ir->opts.egp_flags, nr*nr);
3573 bExcl = do_egp_flag(ir, groups, "energygrp-excl", is->egpexcl, EGP_EXCL);
3574 if (bExcl && ir->cutoff_scheme == ecutsVERLET)
3576 warning_error(wi, "Energy group exclusions are not (yet) implemented for the Verlet scheme");
3578 if (bExcl && EEL_FULL(ir->coulombtype))
3580 warning(wi, "Can not exclude the lattice Coulomb energy between energy groups");
3583 bTable = do_egp_flag(ir, groups, "energygrp-table", is->egptable, EGP_TABLE);
3584 if (bTable && !(ir->vdwtype == evdwUSER) &&
3585 !(ir->coulombtype == eelUSER) && !(ir->coulombtype == eelPMEUSER) &&
3586 !(ir->coulombtype == eelPMEUSERSWITCH))
3588 gmx_fatal(FARGS, "Can only have energy group pair tables in combination with user tables for VdW and/or Coulomb");
3591 decode_cos(is->efield_x, &(ir->ex[XX]));
3592 decode_cos(is->efield_xt, &(ir->et[XX]));
3593 decode_cos(is->efield_y, &(ir->ex[YY]));
3594 decode_cos(is->efield_yt, &(ir->et[YY]));
3595 decode_cos(is->efield_z, &(ir->ex[ZZ]));
3596 decode_cos(is->efield_zt, &(ir->et[ZZ]));
3600 do_adress_index(ir->adress, groups, gnames, &(ir->opts), wi);
3603 for (i = 0; (i < grps->nr); i++)
3615 static void check_disre(gmx_mtop_t *mtop)
3617 gmx_ffparams_t *ffparams;
3618 t_functype *functype;
3620 int i, ndouble, ftype;
3621 int label, old_label;
3623 if (gmx_mtop_ftype_count(mtop, F_DISRES) > 0)
3625 ffparams = &mtop->ffparams;
3626 functype = ffparams->functype;
3627 ip = ffparams->iparams;
3630 for (i = 0; i < ffparams->ntypes; i++)
3632 ftype = functype[i];
3633 if (ftype == F_DISRES)
3635 label = ip[i].disres.label;
3636 if (label == old_label)
3638 fprintf(stderr, "Distance restraint index %d occurs twice\n", label);
3646 gmx_fatal(FARGS, "Found %d double distance restraint indices,\n"
3647 "probably the parameters for multiple pairs in one restraint "
3648 "are not identical\n", ndouble);
3653 static gmx_bool absolute_reference(t_inputrec *ir, gmx_mtop_t *sys,
3654 gmx_bool posres_only,
3658 gmx_mtop_ilistloop_t iloop;
3668 for (d = 0; d < DIM; d++)
3670 AbsRef[d] = (d < ndof_com(ir) ? 0 : 1);
3672 /* Check for freeze groups */
3673 for (g = 0; g < ir->opts.ngfrz; g++)
3675 for (d = 0; d < DIM; d++)
3677 if (ir->opts.nFreeze[g][d] != 0)
3685 /* Check for position restraints */
3686 iloop = gmx_mtop_ilistloop_init(sys);
3687 while (gmx_mtop_ilistloop_next(iloop, &ilist, &nmol))
3690 (AbsRef[XX] == 0 || AbsRef[YY] == 0 || AbsRef[ZZ] == 0))
3692 for (i = 0; i < ilist[F_POSRES].nr; i += 2)
3694 pr = &sys->ffparams.iparams[ilist[F_POSRES].iatoms[i]];
3695 for (d = 0; d < DIM; d++)
3697 if (pr->posres.fcA[d] != 0)
3703 for (i = 0; i < ilist[F_FBPOSRES].nr; i += 2)
3705 /* Check for flat-bottom posres */
3706 pr = &sys->ffparams.iparams[ilist[F_FBPOSRES].iatoms[i]];
3707 if (pr->fbposres.k != 0)
3709 switch (pr->fbposres.geom)
3711 case efbposresSPHERE:
3712 AbsRef[XX] = AbsRef[YY] = AbsRef[ZZ] = 1;
3714 case efbposresCYLINDER:
3715 AbsRef[XX] = AbsRef[YY] = 1;
3717 case efbposresX: /* d=XX */
3718 case efbposresY: /* d=YY */
3719 case efbposresZ: /* d=ZZ */
3720 d = pr->fbposres.geom - efbposresX;
3724 gmx_fatal(FARGS, " Invalid geometry for flat-bottom position restraint.\n"
3725 "Expected nr between 1 and %d. Found %d\n", efbposresNR-1,
3733 return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
3737 check_combination_rule_differences(const gmx_mtop_t *mtop, int state,
3738 gmx_bool *bC6ParametersWorkWithGeometricRules,
3739 gmx_bool *bC6ParametersWorkWithLBRules,
3740 gmx_bool *bLBRulesPossible)
3742 int ntypes, tpi, tpj, thisLBdiff, thisgeomdiff;
3745 double geometricdiff, LBdiff;
3746 double c6i, c6j, c12i, c12j;
3747 double c6, c6_geometric, c6_LB;
3748 double sigmai, sigmaj, epsi, epsj;
3749 gmx_bool bCanDoLBRules, bCanDoGeometricRules;
3752 /* A tolerance of 1e-5 seems reasonable for (possibly hand-typed)
3753 * force-field floating point parameters.
3756 ptr = getenv("GMX_LJCOMB_TOL");
3761 sscanf(ptr, "%lf", &dbl);
3765 *bC6ParametersWorkWithLBRules = TRUE;
3766 *bC6ParametersWorkWithGeometricRules = TRUE;
3767 bCanDoLBRules = TRUE;
3768 bCanDoGeometricRules = TRUE;
3769 ntypes = mtop->ffparams.atnr;
3770 snew(typecount, ntypes);
3771 gmx_mtop_count_atomtypes(mtop, state, typecount);
3772 geometricdiff = LBdiff = 0.0;
3773 *bLBRulesPossible = TRUE;
3774 for (tpi = 0; tpi < ntypes; ++tpi)
3776 c6i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c6;
3777 c12i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c12;
3778 for (tpj = tpi; tpj < ntypes; ++tpj)
3780 c6j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c6;
3781 c12j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c12;
3782 c6 = mtop->ffparams.iparams[ntypes * tpi + tpj].lj.c6;
3783 c6_geometric = sqrt(c6i * c6j);
3784 if (!gmx_numzero(c6_geometric))
3786 if (!gmx_numzero(c12i) && !gmx_numzero(c12j))
3788 sigmai = pow(c12i / c6i, 1.0/6.0);
3789 sigmaj = pow(c12j / c6j, 1.0/6.0);
3790 epsi = c6i * c6i /(4.0 * c12i);
3791 epsj = c6j * c6j /(4.0 * c12j);
3792 c6_LB = 4.0 * pow(epsi * epsj, 1.0/2.0) * pow(0.5 * (sigmai + sigmaj), 6);
3796 *bLBRulesPossible = FALSE;
3797 c6_LB = c6_geometric;
3799 bCanDoLBRules = gmx_within_tol(c6_LB, c6, tol);
3802 if (FALSE == bCanDoLBRules)
3804 *bC6ParametersWorkWithLBRules = FALSE;
3807 bCanDoGeometricRules = gmx_within_tol(c6_geometric, c6, tol);
3809 if (FALSE == bCanDoGeometricRules)
3811 *bC6ParametersWorkWithGeometricRules = FALSE;
3819 check_combination_rules(const t_inputrec *ir, const gmx_mtop_t *mtop,
3823 gmx_bool bLBRulesPossible, bC6ParametersWorkWithGeometricRules, bC6ParametersWorkWithLBRules;
3825 check_combination_rule_differences(mtop, 0,
3826 &bC6ParametersWorkWithGeometricRules,
3827 &bC6ParametersWorkWithLBRules,
3829 if (ir->ljpme_combination_rule == eljpmeLB)
3831 if (FALSE == bC6ParametersWorkWithLBRules || FALSE == bLBRulesPossible)
3833 warning(wi, "You are using arithmetic-geometric combination rules "
3834 "in LJ-PME, but your non-bonded C6 parameters do not "
3835 "follow these rules.");
3840 if (FALSE == bC6ParametersWorkWithGeometricRules)
3842 if (ir->eDispCorr != edispcNO)
3844 warning_note(wi, "You are using geometric combination rules in "
3845 "LJ-PME, but your non-bonded C6 parameters do "
3846 "not follow these rules. "
3847 "If your force field uses Lorentz-Berthelot combination rules this "
3848 "will introduce small errors in the forces and energies in "
3849 "your simulations. Dispersion correction will correct total "
3850 "energy and/or pressure, but not forces or surface tensions. "
3851 "Please check the LJ-PME section in the manual "
3852 "before proceeding further.");
3856 warning_note(wi, "You are using geometric combination rules in "
3857 "LJ-PME, but your non-bonded C6 parameters do "
3858 "not follow these rules. "
3859 "If your force field uses Lorentz-Berthelot combination rules this "
3860 "will introduce small errors in the forces and energies in "
3861 "your simulations. Consider using dispersion correction "
3862 "for the total energy and pressure. "
3863 "Please check the LJ-PME section in the manual "
3864 "before proceeding further.");
3870 void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
3874 int i, m, c, nmol, npct;
3875 gmx_bool bCharge, bAcc;
3876 real gdt_max, *mgrp, mt;
3878 gmx_mtop_atomloop_block_t aloopb;
3879 gmx_mtop_atomloop_all_t aloop;
3882 char warn_buf[STRLEN];
3884 set_warning_line(wi, mdparin, -1);
3886 if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD &&
3887 ir->comm_mode == ecmNO &&
3888 !(absolute_reference(ir, sys, FALSE, AbsRef) || ir->nsteps <= 10))
3890 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");
3893 /* Check for pressure coupling with absolute position restraints */
3894 if (ir->epc != epcNO && ir->refcoord_scaling == erscNO)
3896 absolute_reference(ir, sys, TRUE, AbsRef);
3898 for (m = 0; m < DIM; m++)
3900 if (AbsRef[m] && norm2(ir->compress[m]) > 0)
3902 warning(wi, "You are using pressure coupling with absolute position restraints, this will give artifacts. Use the refcoord_scaling option.");
3910 aloopb = gmx_mtop_atomloop_block_init(sys);
3911 while (gmx_mtop_atomloop_block_next(aloopb, &atom, &nmol))
3913 if (atom->q != 0 || atom->qB != 0)
3921 if (EEL_FULL(ir->coulombtype))
3924 "You are using full electrostatics treatment %s for a system without charges.\n"
3925 "This costs a lot of performance for just processing zeros, consider using %s instead.\n",
3926 EELTYPE(ir->coulombtype), EELTYPE(eelCUT));
3927 warning(wi, err_buf);
3932 if (ir->coulombtype == eelCUT && ir->rcoulomb > 0 && !ir->implicit_solvent)
3935 "You are using a plain Coulomb cut-off, which might produce artifacts.\n"
3936 "You might want to consider using %s electrostatics.\n",
3938 warning_note(wi, err_buf);
3942 /* Check if combination rules used in LJ-PME are the same as in the force field */
3943 if (EVDW_PME(ir->vdwtype))
3945 check_combination_rules(ir, sys, wi);
3948 /* Generalized reaction field */
3949 if (ir->opts.ngtc == 0)
3951 sprintf(err_buf, "No temperature coupling while using coulombtype %s",
3953 CHECK(ir->coulombtype == eelGRF);
3957 sprintf(err_buf, "When using coulombtype = %s"
3958 " ref-t for temperature coupling should be > 0",
3960 CHECK((ir->coulombtype == eelGRF) && (ir->opts.ref_t[0] <= 0));
3963 if (ir->eI == eiSD1 &&
3964 (gmx_mtop_ftype_count(sys, F_CONSTR) > 0 ||
3965 gmx_mtop_ftype_count(sys, F_SETTLE) > 0))
3967 sprintf(warn_buf, "With constraints integrator %s is less accurate, consider using %s instead", ei_names[ir->eI], ei_names[eiSD2]);
3968 warning_note(wi, warn_buf);
3972 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
3974 for (m = 0; (m < DIM); m++)
3976 if (fabs(ir->opts.acc[i][m]) > 1e-6)
3985 snew(mgrp, sys->groups.grps[egcACC].nr);
3986 aloop = gmx_mtop_atomloop_all_init(sys);
3987 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
3989 mgrp[ggrpnr(&sys->groups, egcACC, i)] += atom->m;
3992 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
3994 for (m = 0; (m < DIM); m++)
3996 acc[m] += ir->opts.acc[i][m]*mgrp[i];
4000 for (m = 0; (m < DIM); m++)
4002 if (fabs(acc[m]) > 1e-6)
4004 const char *dim[DIM] = { "X", "Y", "Z" };
4006 "Net Acceleration in %s direction, will %s be corrected\n",
4007 dim[m], ir->nstcomm != 0 ? "" : "not");
4008 if (ir->nstcomm != 0 && m < ndof_com(ir))
4011 for (i = 0; (i < sys->groups.grps[egcACC].nr); i++)
4013 ir->opts.acc[i][m] -= acc[m];
4021 if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0 &&
4022 !gmx_within_tol(sys->ffparams.reppow, 12.0, 10*GMX_DOUBLE_EPS))
4024 gmx_fatal(FARGS, "Soft-core interactions are only supported with VdW repulsion power 12");
4027 if (ir->ePull != epullNO)
4029 gmx_bool bPullAbsoluteRef;
4031 bPullAbsoluteRef = FALSE;
4032 for (i = 0; i < ir->pull->ncoord; i++)
4034 bPullAbsoluteRef = bPullAbsoluteRef ||
4035 ir->pull->coord[i].group[0] == 0 ||
4036 ir->pull->coord[i].group[1] == 0;
4038 if (bPullAbsoluteRef)
4040 absolute_reference(ir, sys, FALSE, AbsRef);
4041 for (m = 0; m < DIM; m++)
4043 if (ir->pull->dim[m] && !AbsRef[m])
4045 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.");
4051 if (ir->pull->eGeom == epullgDIRPBC)
4053 for (i = 0; i < 3; i++)
4055 for (m = 0; m <= i; m++)
4057 if ((ir->epc != epcNO && ir->compress[i][m] != 0) ||
4058 ir->deform[i][m] != 0)
4060 for (c = 0; c < ir->pull->ncoord; c++)
4062 if (ir->pull->coord[c].vec[m] != 0)
4064 gmx_fatal(FARGS, "Can not have dynamic box while using pull geometry '%s' (dim %c)", EPULLGEOM(ir->pull->eGeom), 'x'+m);
4076 void double_check(t_inputrec *ir, matrix box, gmx_bool bConstr, warninp_t wi)
4080 char warn_buf[STRLEN];
4083 ptr = check_box(ir->ePBC, box);
4086 warning_error(wi, ptr);
4089 if (bConstr && ir->eConstrAlg == econtSHAKE)
4091 if (ir->shake_tol <= 0.0)
4093 sprintf(warn_buf, "ERROR: shake-tol must be > 0 instead of %g\n",
4095 warning_error(wi, warn_buf);
4098 if (IR_TWINRANGE(*ir) && ir->nstlist > 1)
4100 sprintf(warn_buf, "With twin-range cut-off's and SHAKE the virial and the pressure are incorrect.");
4101 if (ir->epc == epcNO)
4103 warning(wi, warn_buf);
4107 warning_error(wi, warn_buf);
4112 if ( (ir->eConstrAlg == econtLINCS) && bConstr)
4114 /* If we have Lincs constraints: */
4115 if (ir->eI == eiMD && ir->etc == etcNO &&
4116 ir->eConstrAlg == econtLINCS && ir->nLincsIter == 1)
4118 sprintf(warn_buf, "For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
4119 warning_note(wi, warn_buf);
4122 if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder < 8))
4124 sprintf(warn_buf, "For accurate %s with LINCS constraints, lincs-order should be 8 or more.", ei_names[ir->eI]);
4125 warning_note(wi, warn_buf);
4127 if (ir->epc == epcMTTK)
4129 warning_error(wi, "MTTK not compatible with lincs -- use shake instead.");
4133 if (ir->LincsWarnAngle > 90.0)
4135 sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");
4136 warning(wi, warn_buf);
4137 ir->LincsWarnAngle = 90.0;
4140 if (ir->ePBC != epbcNONE)
4142 if (ir->nstlist == 0)
4144 warning(wi, "With nstlist=0 atoms are only put into the box at step 0, therefore drifting atoms might cause the simulation to crash.");
4146 bTWIN = (ir->rlistlong > ir->rlist);
4147 if (ir->ns_type == ensGRID)
4149 if (sqr(ir->rlistlong) >= max_cutoff2(ir->ePBC, box))
4151 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",
4152 bTWIN ? (ir->rcoulomb == ir->rlistlong ? "rcoulomb" : "rvdw") : "rlist");
4153 warning_error(wi, warn_buf);
4158 min_size = min(box[XX][XX], min(box[YY][YY], box[ZZ][ZZ]));
4159 if (2*ir->rlistlong >= min_size)
4161 sprintf(warn_buf, "ERROR: One of the box lengths is smaller than twice the cut-off length. Increase the box size or decrease rlist.");
4162 warning_error(wi, warn_buf);
4165 fprintf(stderr, "Grid search might allow larger cut-off's than simple search with triclinic boxes.");
4172 void check_chargegroup_radii(const gmx_mtop_t *mtop, const t_inputrec *ir,
4176 real rvdw1, rvdw2, rcoul1, rcoul2;
4177 char warn_buf[STRLEN];
4179 calc_chargegroup_radii(mtop, x, &rvdw1, &rvdw2, &rcoul1, &rcoul2);
4183 printf("Largest charge group radii for Van der Waals: %5.3f, %5.3f nm\n",
4188 printf("Largest charge group radii for Coulomb: %5.3f, %5.3f nm\n",
4194 if (rvdw1 + rvdw2 > ir->rlist ||
4195 rcoul1 + rcoul2 > ir->rlist)
4198 "The sum of the two largest charge group radii (%f) "
4199 "is larger than rlist (%f)\n",
4200 max(rvdw1+rvdw2, rcoul1+rcoul2), ir->rlist);
4201 warning(wi, warn_buf);
4205 /* Here we do not use the zero at cut-off macro,
4206 * since user defined interactions might purposely
4207 * not be zero at the cut-off.
4209 if ((ir_vdw_is_zero_at_cutoff(ir) || ir->vdw_modifier != eintmodNONE) &&
4210 rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw)
4212 sprintf(warn_buf, "The sum of the two largest charge group "
4213 "radii (%f) is larger than %s (%f) - rvdw (%f).\n"
4214 "With exact cut-offs, better performance can be "
4215 "obtained with cutoff-scheme = %s, because it "
4216 "does not use charge groups at all.",
4218 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4219 ir->rlistlong, ir->rvdw,
4220 ecutscheme_names[ecutsVERLET]);
4223 warning(wi, warn_buf);
4227 warning_note(wi, warn_buf);
4230 if ((ir_coulomb_is_zero_at_cutoff(ir) ||
4231 ir->coulomb_modifier != eintmodNONE) &&
4232 rcoul1 + rcoul2 > ir->rlistlong - ir->rcoulomb)
4234 sprintf(warn_buf, "The sum of the two largest charge group radii (%f) is larger than %s (%f) - rcoulomb (%f).\n"
4235 "With exact cut-offs, better performance can be obtained with cutoff-scheme = %s, because it does not use charge groups at all.",
4237 ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
4238 ir->rlistlong, ir->rcoulomb,
4239 ecutscheme_names[ecutsVERLET]);
4242 warning(wi, warn_buf);
4246 warning_note(wi, warn_buf);