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43 #include "gromacs/domdec/domdec.h"
44 #include "gromacs/fileio/confio.h"
45 #include "gromacs/fileio/gmxfio.h"
46 #include "gromacs/fileio/xtcio.h"
47 #include "gromacs/legacyheaders/calcmu.h"
48 #include "gromacs/legacyheaders/chargegroup.h"
49 #include "gromacs/legacyheaders/constr.h"
50 #include "gromacs/legacyheaders/disre.h"
51 #include "gromacs/legacyheaders/force.h"
52 #include "gromacs/legacyheaders/macros.h"
53 #include "gromacs/legacyheaders/mdatoms.h"
54 #include "gromacs/legacyheaders/mdrun.h"
55 #include "gromacs/legacyheaders/names.h"
56 #include "gromacs/legacyheaders/network.h"
57 #include "gromacs/legacyheaders/nrnb.h"
58 #include "gromacs/legacyheaders/orires.h"
59 #include "gromacs/legacyheaders/txtdump.h"
60 #include "gromacs/legacyheaders/typedefs.h"
61 #include "gromacs/legacyheaders/update.h"
62 #include "gromacs/math/units.h"
63 #include "gromacs/math/vec.h"
64 #include "gromacs/random/random.h"
65 #include "gromacs/timing/wallcycle.h"
66 #include "gromacs/utility/fatalerror.h"
67 #include "gromacs/utility/gmxmpi.h"
68 #include "gromacs/utility/smalloc.h"
70 static void init_df_history_weights(df_history_t *dfhist, t_expanded *expand, int nlim)
73 dfhist->wl_delta = expand->init_wl_delta;
74 for (i = 0; i < nlim; i++)
76 dfhist->sum_weights[i] = expand->init_lambda_weights[i];
77 dfhist->sum_dg[i] = expand->init_lambda_weights[i];
81 /* Eventually should contain all the functions needed to initialize expanded ensemble
82 before the md loop starts */
83 extern void init_expanded_ensemble(gmx_bool bStateFromCP, t_inputrec *ir, df_history_t *dfhist)
87 init_df_history_weights(dfhist, ir->expandedvals, ir->fepvals->n_lambda);
91 static void GenerateGibbsProbabilities(real *ene, double *p_k, double *pks, int minfep, int maxfep)
99 /* find the maximum value */
100 for (i = minfep; i <= maxfep; i++)
107 /* find the denominator */
108 for (i = minfep; i <= maxfep; i++)
110 *pks += std::exp(ene[i]-maxene);
113 for (i = minfep; i <= maxfep; i++)
115 p_k[i] = std::exp(ene[i]-maxene) / *pks;
119 static void GenerateWeightedGibbsProbabilities(real *ene, double *p_k, double *pks, int nlim, real *nvals, real delta)
128 for (i = 0; i < nlim; i++)
132 /* add the delta, since we need to make sure it's greater than zero, and
133 we need a non-arbitrary number? */
134 nene[i] = ene[i] + std::log(nvals[i]+delta);
138 nene[i] = ene[i] + std::log(nvals[i]);
142 /* find the maximum value */
144 for (i = 0; i < nlim; i++)
146 if (nene[i] > maxene)
152 /* subtract off the maximum, avoiding overflow */
153 for (i = 0; i < nlim; i++)
158 /* find the denominator */
159 for (i = 0; i < nlim; i++)
161 *pks += std::exp(nene[i]);
165 for (i = 0; i < nlim; i++)
167 p_k[i] = std::exp(nene[i]) / *pks;
172 real do_logsum(int N, real *a_n)
176 /* log(\sum_{i=0}^(N-1) exp[a_n]) */
181 /* compute maximum argument to exp(.) */
184 for (i = 1; i < N; i++)
186 maxarg = std::max(maxarg, a_n[i]);
189 /* compute sum of exp(a_n - maxarg) */
191 for (i = 0; i < N; i++)
193 sum = sum + std::exp(a_n[i] - maxarg);
196 /* compute log sum */
197 logsum = std::log(sum) + maxarg;
201 int FindMinimum(real *min_metric, int N)
208 min_val = min_metric[0];
210 for (nval = 0; nval < N; nval++)
212 if (min_metric[nval] < min_val)
214 min_val = min_metric[nval];
221 static gmx_bool CheckHistogramRatios(int nhisto, real *histo, real ratio)
229 for (i = 0; i < nhisto; i++)
236 /* no samples! is bad!*/
240 nmean /= (real)nhisto;
243 for (i = 0; i < nhisto; i++)
245 /* make sure that all points are in the ratio < x < 1/ratio range */
246 if (!((histo[i]/nmean < 1.0/ratio) && (histo[i]/nmean > ratio)))
255 static gmx_bool CheckIfDoneEquilibrating(int nlim, t_expanded *expand, df_history_t *dfhist, gmx_int64_t step)
259 gmx_bool bDoneEquilibrating = TRUE;
262 /* If we are doing slow growth to get initial values, we haven't finished equilibrating */
263 if (expand->lmc_forced_nstart > 0)
265 for (i = 0; i < nlim; i++)
267 if (dfhist->n_at_lam[i] < expand->lmc_forced_nstart) /* we are still doing the initial sweep, so we're definitely not
270 bDoneEquilibrating = FALSE;
277 /* assume we have equilibrated the weights, then check to see if any of the conditions are not met */
278 bDoneEquilibrating = TRUE;
280 /* calculate the total number of samples */
281 switch (expand->elmceq)
284 /* We have not equilibrated, and won't, ever. */
285 bDoneEquilibrating = FALSE;
288 /* we have equilibrated -- we're done */
289 bDoneEquilibrating = TRUE;
292 /* first, check if we are equilibrating by steps, if we're still under */
293 if (step < expand->equil_steps)
295 bDoneEquilibrating = FALSE;
300 for (i = 0; i < nlim; i++)
302 totalsamples += dfhist->n_at_lam[i];
304 if (totalsamples < expand->equil_samples)
306 bDoneEquilibrating = FALSE;
310 for (i = 0; i < nlim; i++)
312 if (dfhist->n_at_lam[i] < expand->equil_n_at_lam) /* we are still doing the initial sweep, so we're definitely not
315 bDoneEquilibrating = FALSE;
321 if (EWL(expand->elamstats)) /* This check is in readir as well, but
324 if (dfhist->wl_delta > expand->equil_wl_delta)
326 bDoneEquilibrating = FALSE;
331 /* we can use the flatness as a judge of good weights, as long as
332 we're not doing minvar, or Wang-Landau.
333 But turn off for now until we figure out exactly how we do this.
336 if (!(EWL(expand->elamstats) || expand->elamstats == elamstatsMINVAR))
338 /* we want to use flatness -avoiding- the forced-through samples. Plus, we need to convert to
339 floats for this histogram function. */
342 snew(modhisto, nlim);
343 for (i = 0; i < nlim; i++)
345 modhisto[i] = 1.0*(dfhist->n_at_lam[i]-expand->lmc_forced_nstart);
347 bIfFlat = CheckHistogramRatios(nlim, modhisto, expand->equil_ratio);
351 bDoneEquilibrating = FALSE;
356 bDoneEquilibrating = TRUE;
360 return bDoneEquilibrating;
363 static gmx_bool UpdateWeights(int nlim, t_expanded *expand, df_history_t *dfhist,
364 int fep_state, real *scaled_lamee, real *weighted_lamee, gmx_int64_t step)
366 gmx_bool bSufficientSamples;
368 int n0, np1, nm1, nval, min_nvalm, min_nvalp, maxc;
369 real omega_m1_0, omega_p1_m1, omega_m1_p1, omega_p1_0, clam_osum;
370 real de, de_function;
371 real cnval, zero_sum_weights;
372 real *omegam_array, *weightsm_array, *omegap_array, *weightsp_array, *varm_array, *varp_array, *dwp_array, *dwm_array;
373 real clam_varm, clam_varp, clam_weightsm, clam_weightsp, clam_minvar;
374 real *lam_variance, *lam_dg;
377 real chi_m1_0, chi_p1_0, chi_m2_0, chi_p2_0, chi_p1_m1, chi_p2_m1, chi_m1_p1, chi_m2_p1;
379 /* if we have equilibrated the weights, exit now */
385 if (CheckIfDoneEquilibrating(nlim, expand, dfhist, step))
387 dfhist->bEquil = TRUE;
388 /* zero out the visited states so we know how many equilibrated states we have
390 for (i = 0; i < nlim; i++)
392 dfhist->n_at_lam[i] = 0;
397 /* If we reached this far, we have not equilibrated yet, keep on
398 going resetting the weights */
400 if (EWL(expand->elamstats))
402 if (expand->elamstats == elamstatsWL) /* Standard Wang-Landau */
404 dfhist->sum_weights[fep_state] -= dfhist->wl_delta;
405 dfhist->wl_histo[fep_state] += 1.0;
407 else if (expand->elamstats == elamstatsWWL) /* Weighted Wang-Landau */
411 /* first increment count */
412 GenerateGibbsProbabilities(weighted_lamee, p_k, &pks, 0, nlim-1);
413 for (i = 0; i < nlim; i++)
415 dfhist->wl_histo[i] += (real)p_k[i];
418 /* then increment weights (uses count) */
420 GenerateWeightedGibbsProbabilities(weighted_lamee, p_k, &pks, nlim, dfhist->wl_histo, dfhist->wl_delta);
422 for (i = 0; i < nlim; i++)
424 dfhist->sum_weights[i] -= dfhist->wl_delta*(real)p_k[i];
426 /* Alternate definition, using logarithms. Shouldn't make very much difference! */
431 di = (real)1.0 + dfhist->wl_delta*(real)p_k[i];
432 dfhist->sum_weights[i] -= log(di);
438 zero_sum_weights = dfhist->sum_weights[0];
439 for (i = 0; i < nlim; i++)
441 dfhist->sum_weights[i] -= zero_sum_weights;
445 if (expand->elamstats == elamstatsBARKER || expand->elamstats == elamstatsMETROPOLIS || expand->elamstats == elamstatsMINVAR)
448 de_function = 0; /* to get rid of warnings, but this value will not be used because of the logic */
449 maxc = 2*expand->c_range+1;
452 snew(lam_variance, nlim);
454 snew(omegap_array, maxc);
455 snew(weightsp_array, maxc);
456 snew(varp_array, maxc);
457 snew(dwp_array, maxc);
459 snew(omegam_array, maxc);
460 snew(weightsm_array, maxc);
461 snew(varm_array, maxc);
462 snew(dwm_array, maxc);
464 /* unpack the current lambdas -- we will only update 2 of these */
466 for (i = 0; i < nlim-1; i++)
467 { /* only through the second to last */
468 lam_dg[i] = dfhist->sum_dg[i+1] - dfhist->sum_dg[i];
469 lam_variance[i] = sqr(dfhist->sum_variance[i+1]) - sqr(dfhist->sum_variance[i]);
472 /* accumulate running averages */
473 for (nval = 0; nval < maxc; nval++)
475 /* constants for later use */
476 cnval = (real)(nval-expand->c_range);
477 /* actually, should be able to rewrite it w/o exponential, for better numerical stability */
480 de = std::exp(cnval - (scaled_lamee[fep_state]-scaled_lamee[fep_state-1]));
481 if (expand->elamstats == elamstatsBARKER || expand->elamstats == elamstatsMINVAR)
483 de_function = 1.0/(1.0+de);
485 else if (expand->elamstats == elamstatsMETROPOLIS)
493 de_function = 1.0/de;
496 dfhist->accum_m[fep_state][nval] += de_function;
497 dfhist->accum_m2[fep_state][nval] += de_function*de_function;
500 if (fep_state < nlim-1)
502 de = std::exp(-cnval + (scaled_lamee[fep_state+1]-scaled_lamee[fep_state]));
503 if (expand->elamstats == elamstatsBARKER || expand->elamstats == elamstatsMINVAR)
505 de_function = 1.0/(1.0+de);
507 else if (expand->elamstats == elamstatsMETROPOLIS)
515 de_function = 1.0/de;
518 dfhist->accum_p[fep_state][nval] += de_function;
519 dfhist->accum_p2[fep_state][nval] += de_function*de_function;
522 /* Metropolis transition and Barker transition (unoptimized Bennett) acceptance weight determination */
524 n0 = dfhist->n_at_lam[fep_state];
527 nm1 = dfhist->n_at_lam[fep_state-1];
533 if (fep_state < nlim-1)
535 np1 = dfhist->n_at_lam[fep_state+1];
542 /* logic SHOULD keep these all set correctly whatever the logic, but apparently it can't figure it out. */
543 chi_m1_0 = chi_p1_0 = chi_m2_0 = chi_p2_0 = chi_p1_m1 = chi_p2_m1 = chi_m1_p1 = chi_m2_p1 = 0;
547 chi_m1_0 = dfhist->accum_m[fep_state][nval]/n0;
548 chi_p1_0 = dfhist->accum_p[fep_state][nval]/n0;
549 chi_m2_0 = dfhist->accum_m2[fep_state][nval]/n0;
550 chi_p2_0 = dfhist->accum_p2[fep_state][nval]/n0;
553 if ((fep_state > 0 ) && (nm1 > 0))
555 chi_p1_m1 = dfhist->accum_p[fep_state-1][nval]/nm1;
556 chi_p2_m1 = dfhist->accum_p2[fep_state-1][nval]/nm1;
559 if ((fep_state < nlim-1) && (np1 > 0))
561 chi_m1_p1 = dfhist->accum_m[fep_state+1][nval]/np1;
562 chi_m2_p1 = dfhist->accum_m2[fep_state+1][nval]/np1;
576 omega_m1_0 = chi_m2_0/(chi_m1_0*chi_m1_0) - 1.0;
580 omega_p1_m1 = chi_p2_m1/(chi_p1_m1*chi_p1_m1) - 1.0;
582 if ((n0 > 0) && (nm1 > 0))
584 clam_weightsm = (std::log(chi_m1_0) - std::log(chi_p1_m1)) + cnval;
585 clam_varm = (1.0/n0)*(omega_m1_0) + (1.0/nm1)*(omega_p1_m1);
589 if (fep_state < nlim-1)
593 omega_p1_0 = chi_p2_0/(chi_p1_0*chi_p1_0) - 1.0;
597 omega_m1_p1 = chi_m2_p1/(chi_m1_p1*chi_m1_p1) - 1.0;
599 if ((n0 > 0) && (np1 > 0))
601 clam_weightsp = (std::log(chi_m1_p1) - std::log(chi_p1_0)) + cnval;
602 clam_varp = (1.0/np1)*(omega_m1_p1) + (1.0/n0)*(omega_p1_0);
608 omegam_array[nval] = omega_m1_0;
612 omegam_array[nval] = 0;
614 weightsm_array[nval] = clam_weightsm;
615 varm_array[nval] = clam_varm;
618 dwm_array[nval] = fabs( (cnval + std::log((1.0*n0)/nm1)) - lam_dg[fep_state-1] );
622 dwm_array[nval] = fabs( cnval - lam_dg[fep_state-1] );
627 omegap_array[nval] = omega_p1_0;
631 omegap_array[nval] = 0;
633 weightsp_array[nval] = clam_weightsp;
634 varp_array[nval] = clam_varp;
635 if ((np1 > 0) && (n0 > 0))
637 dwp_array[nval] = fabs( (cnval + std::log((1.0*np1)/n0)) - lam_dg[fep_state] );
641 dwp_array[nval] = fabs( cnval - lam_dg[fep_state] );
646 /* find the C's closest to the old weights value */
648 min_nvalm = FindMinimum(dwm_array, maxc);
649 omega_m1_0 = omegam_array[min_nvalm];
650 clam_weightsm = weightsm_array[min_nvalm];
651 clam_varm = varm_array[min_nvalm];
653 min_nvalp = FindMinimum(dwp_array, maxc);
654 omega_p1_0 = omegap_array[min_nvalp];
655 clam_weightsp = weightsp_array[min_nvalp];
656 clam_varp = varp_array[min_nvalp];
658 clam_osum = omega_m1_0 + omega_p1_0;
662 clam_minvar = 0.5*std::log(clam_osum);
667 lam_dg[fep_state-1] = clam_weightsm;
668 lam_variance[fep_state-1] = clam_varm;
671 if (fep_state < nlim-1)
673 lam_dg[fep_state] = clam_weightsp;
674 lam_variance[fep_state] = clam_varp;
677 if (expand->elamstats == elamstatsMINVAR)
679 bSufficientSamples = TRUE;
680 /* make sure they are all past a threshold */
681 for (i = 0; i < nlim; i++)
683 if (dfhist->n_at_lam[i] < expand->minvarmin)
685 bSufficientSamples = FALSE;
688 if (bSufficientSamples)
690 dfhist->sum_minvar[fep_state] = clam_minvar;
693 for (i = 0; i < nlim; i++)
695 dfhist->sum_minvar[i] += (expand->minvar_const-clam_minvar);
697 expand->minvar_const = clam_minvar;
698 dfhist->sum_minvar[fep_state] = 0.0;
702 dfhist->sum_minvar[fep_state] -= expand->minvar_const;
707 /* we need to rezero minvar now, since it could change at fep_state = 0 */
708 dfhist->sum_dg[0] = 0.0;
709 dfhist->sum_variance[0] = 0.0;
710 dfhist->sum_weights[0] = dfhist->sum_dg[0] + dfhist->sum_minvar[0]; /* should be zero */
712 for (i = 1; i < nlim; i++)
714 dfhist->sum_dg[i] = lam_dg[i-1] + dfhist->sum_dg[i-1];
715 dfhist->sum_variance[i] = std::sqrt(lam_variance[i-1] + sqr(dfhist->sum_variance[i-1]));
716 dfhist->sum_weights[i] = dfhist->sum_dg[i] + dfhist->sum_minvar[i];
723 sfree(weightsm_array);
728 sfree(weightsp_array);
735 static int ChooseNewLambda(int nlim, t_expanded *expand, df_history_t *dfhist, int fep_state, real *weighted_lamee, double *p_k,
736 gmx_int64_t seed, gmx_int64_t step)
738 /* Choose new lambda value, and update transition matrix */
740 int i, ifep, minfep, maxfep, lamnew, lamtrial, starting_fep_state;
741 real r1, r2, de, trialprob, tprob = 0;
742 double *propose, *accept, *remainder;
746 starting_fep_state = fep_state;
747 lamnew = fep_state; /* so that there is a default setting -- stays the same */
749 if (!EWL(expand->elamstats)) /* ignore equilibrating the weights if using WL */
751 if ((expand->lmc_forced_nstart > 0) && (dfhist->n_at_lam[nlim-1] <= expand->lmc_forced_nstart))
753 /* Use a marching method to run through the lambdas and get preliminary free energy data,
754 before starting 'free' sampling. We start free sampling when we have enough at each lambda */
756 /* if we have enough at this lambda, move on to the next one */
758 if (dfhist->n_at_lam[fep_state] == expand->lmc_forced_nstart)
760 lamnew = fep_state+1;
761 if (lamnew == nlim) /* whoops, stepped too far! */
776 snew(remainder, nlim);
778 for (i = 0; i < expand->lmc_repeats; i++)
782 gmx_rng_cycle_2uniform(step, i, seed, RND_SEED_EXPANDED, rnd);
784 for (ifep = 0; ifep < nlim; ifep++)
790 if ((expand->elmcmove == elmcmoveGIBBS) || (expand->elmcmove == elmcmoveMETGIBBS))
792 /* use the Gibbs sampler, with restricted range */
793 if (expand->gibbsdeltalam < 0)
800 minfep = fep_state - expand->gibbsdeltalam;
801 maxfep = fep_state + expand->gibbsdeltalam;
812 GenerateGibbsProbabilities(weighted_lamee, p_k, &pks, minfep, maxfep);
814 if (expand->elmcmove == elmcmoveGIBBS)
816 for (ifep = minfep; ifep <= maxfep; ifep++)
818 propose[ifep] = p_k[ifep];
823 for (lamnew = minfep; lamnew <= maxfep; lamnew++)
825 if (r1 <= p_k[lamnew])
832 else if (expand->elmcmove == elmcmoveMETGIBBS)
835 /* Metropolized Gibbs sampling */
836 for (ifep = minfep; ifep <= maxfep; ifep++)
838 remainder[ifep] = 1 - p_k[ifep];
841 /* find the proposal probabilities */
843 if (remainder[fep_state] == 0)
845 /* only the current state has any probability */
846 /* we have to stay at the current state */
851 for (ifep = minfep; ifep <= maxfep; ifep++)
853 if (ifep != fep_state)
855 propose[ifep] = p_k[ifep]/remainder[fep_state];
864 for (lamtrial = minfep; lamtrial <= maxfep; lamtrial++)
866 pnorm = p_k[lamtrial]/remainder[fep_state];
867 if (lamtrial != fep_state)
877 /* we have now selected lamtrial according to p(lamtrial)/1-p(fep_state) */
879 /* trial probability is min{1,\frac{1 - p(old)}{1-p(new)} MRS 1/8/2008 */
880 trialprob = (remainder[fep_state])/(remainder[lamtrial]);
881 if (trialprob < tprob)
896 /* now figure out the acceptance probability for each */
897 for (ifep = minfep; ifep <= maxfep; ifep++)
900 if (remainder[ifep] != 0)
902 trialprob = (remainder[fep_state])/(remainder[ifep]);
906 trialprob = 1.0; /* this state is the only choice! */
908 if (trialprob < tprob)
912 /* probability for fep_state=0, but that's fine, it's never proposed! */
913 accept[ifep] = tprob;
919 /* it's possible some rounding is failing */
920 if (gmx_within_tol(remainder[fep_state], 0, 50*GMX_DOUBLE_EPS))
922 /* numerical rounding error -- no state other than the original has weight */
927 /* probably not a numerical issue */
929 int nerror = 200+(maxfep-minfep+1)*60;
931 snew(errorstr, nerror);
932 /* if its greater than maxfep, then something went wrong -- probably underflow in the calculation
933 of sum weights. Generated detailed info for failure */
934 loc += sprintf(errorstr, "Something wrong in choosing new lambda state with a Gibbs move -- probably underflow in weight determination.\nDenominator is: %3d%17.10e\n i dE numerator weights\n", 0, pks);
935 for (ifep = minfep; ifep <= maxfep; ifep++)
937 loc += sprintf(&errorstr[loc], "%3d %17.10e%17.10e%17.10e\n", ifep, weighted_lamee[ifep], p_k[ifep], dfhist->sum_weights[ifep]);
939 gmx_fatal(FARGS, errorstr);
943 else if ((expand->elmcmove == elmcmoveMETROPOLIS) || (expand->elmcmove == elmcmoveBARKER))
945 /* use the metropolis sampler with trial +/- 1 */
951 lamtrial = fep_state;
955 lamtrial = fep_state-1;
960 if (fep_state == nlim-1)
962 lamtrial = fep_state;
966 lamtrial = fep_state+1;
970 de = weighted_lamee[lamtrial] - weighted_lamee[fep_state];
971 if (expand->elmcmove == elmcmoveMETROPOLIS)
974 trialprob = std::exp(de);
975 if (trialprob < tprob)
979 propose[fep_state] = 0;
980 propose[lamtrial] = 1.0; /* note that this overwrites the above line if fep_state = ntrial, which only occurs at the ends */
981 accept[fep_state] = 1.0; /* doesn't actually matter, never proposed unless fep_state = ntrial, in which case it's 1.0 anyway */
982 accept[lamtrial] = tprob;
985 else if (expand->elmcmove == elmcmoveBARKER)
987 tprob = 1.0/(1.0+std::exp(-de));
989 propose[fep_state] = (1-tprob);
990 propose[lamtrial] += tprob; /* we add, to account for the fact that at the end, they might be the same point */
991 accept[fep_state] = 1.0;
992 accept[lamtrial] = 1.0;
1006 for (ifep = 0; ifep < nlim; ifep++)
1008 dfhist->Tij[fep_state][ifep] += propose[ifep]*accept[ifep];
1009 dfhist->Tij[fep_state][fep_state] += propose[ifep]*(1.0-accept[ifep]);
1014 dfhist->Tij_empirical[starting_fep_state][lamnew] += 1.0;
1023 /* print out the weights to the log, along with current state */
1024 extern void PrintFreeEnergyInfoToFile(FILE *outfile, t_lambda *fep, t_expanded *expand, t_simtemp *simtemp, df_history_t *dfhist,
1025 int fep_state, int frequency, gmx_int64_t step)
1027 int nlim, i, ifep, jfep;
1028 real dw, dg, dv, Tprint;
1029 const char *print_names[efptNR] = {" FEPL", "MassL", "CoulL", " VdwL", "BondL", "RestT", "Temp.(K)"};
1030 gmx_bool bSimTemp = FALSE;
1032 nlim = fep->n_lambda;
1033 if (simtemp != NULL)
1038 if (step % frequency == 0)
1040 fprintf(outfile, " MC-lambda information\n");
1041 if (EWL(expand->elamstats) && (!(dfhist->bEquil)))
1043 fprintf(outfile, " Wang-Landau incrementor is: %11.5g\n", dfhist->wl_delta);
1045 fprintf(outfile, " N");
1046 for (i = 0; i < efptNR; i++)
1048 if (fep->separate_dvdl[i])
1050 fprintf(outfile, "%7s", print_names[i]);
1052 else if ((i == efptTEMPERATURE) && bSimTemp)
1054 fprintf(outfile, "%10s", print_names[i]); /* more space for temperature formats */
1057 fprintf(outfile, " Count ");
1058 if (expand->elamstats == elamstatsMINVAR)
1060 fprintf(outfile, "W(in kT) G(in kT) dG(in kT) dV(in kT)\n");
1064 fprintf(outfile, "G(in kT) dG(in kT)\n");
1066 for (ifep = 0; ifep < nlim; ifep++)
1076 dw = dfhist->sum_weights[ifep+1] - dfhist->sum_weights[ifep];
1077 dg = dfhist->sum_dg[ifep+1] - dfhist->sum_dg[ifep];
1078 dv = std::sqrt(sqr(dfhist->sum_variance[ifep+1]) - sqr(dfhist->sum_variance[ifep]));
1080 fprintf(outfile, "%3d", (ifep+1));
1081 for (i = 0; i < efptNR; i++)
1083 if (fep->separate_dvdl[i])
1085 fprintf(outfile, "%7.3f", fep->all_lambda[i][ifep]);
1087 else if (i == efptTEMPERATURE && bSimTemp)
1089 fprintf(outfile, "%9.3f", simtemp->temperatures[ifep]);
1092 if (EWL(expand->elamstats) && (!(dfhist->bEquil))) /* if performing WL and still haven't equilibrated */
1094 if (expand->elamstats == elamstatsWL)
1096 fprintf(outfile, " %8d", (int)dfhist->wl_histo[ifep]);
1100 fprintf(outfile, " %8.3f", dfhist->wl_histo[ifep]);
1103 else /* we have equilibrated weights */
1105 fprintf(outfile, " %8d", dfhist->n_at_lam[ifep]);
1107 if (expand->elamstats == elamstatsMINVAR)
1109 fprintf(outfile, " %10.5f %10.5f %10.5f %10.5f", dfhist->sum_weights[ifep], dfhist->sum_dg[ifep], dg, dv);
1113 fprintf(outfile, " %10.5f %10.5f", dfhist->sum_weights[ifep], dw);
1115 if (ifep == fep_state)
1117 fprintf(outfile, " <<\n");
1121 fprintf(outfile, " \n");
1124 fprintf(outfile, "\n");
1126 if ((step % expand->nstTij == 0) && (expand->nstTij > 0) && (step > 0))
1128 fprintf(outfile, " Transition Matrix\n");
1129 for (ifep = 0; ifep < nlim; ifep++)
1131 fprintf(outfile, "%12d", (ifep+1));
1133 fprintf(outfile, "\n");
1134 for (ifep = 0; ifep < nlim; ifep++)
1136 for (jfep = 0; jfep < nlim; jfep++)
1138 if (dfhist->n_at_lam[ifep] > 0)
1140 if (expand->bSymmetrizedTMatrix)
1142 Tprint = (dfhist->Tij[ifep][jfep]+dfhist->Tij[jfep][ifep])/(dfhist->n_at_lam[ifep]+dfhist->n_at_lam[jfep]);
1146 Tprint = (dfhist->Tij[ifep][jfep])/(dfhist->n_at_lam[ifep]);
1153 fprintf(outfile, "%12.8f", Tprint);
1155 fprintf(outfile, "%3d\n", (ifep+1));
1158 fprintf(outfile, " Empirical Transition Matrix\n");
1159 for (ifep = 0; ifep < nlim; ifep++)
1161 fprintf(outfile, "%12d", (ifep+1));
1163 fprintf(outfile, "\n");
1164 for (ifep = 0; ifep < nlim; ifep++)
1166 for (jfep = 0; jfep < nlim; jfep++)
1168 if (dfhist->n_at_lam[ifep] > 0)
1170 if (expand->bSymmetrizedTMatrix)
1172 Tprint = (dfhist->Tij_empirical[ifep][jfep]+dfhist->Tij_empirical[jfep][ifep])/(dfhist->n_at_lam[ifep]+dfhist->n_at_lam[jfep]);
1176 Tprint = dfhist->Tij_empirical[ifep][jfep]/(dfhist->n_at_lam[ifep]);
1183 fprintf(outfile, "%12.8f", Tprint);
1185 fprintf(outfile, "%3d\n", (ifep+1));
1191 extern int ExpandedEnsembleDynamics(FILE *log, t_inputrec *ir, gmx_enerdata_t *enerd,
1192 t_state *state, t_extmass *MassQ, int fep_state, df_history_t *dfhist,
1194 rvec *v, t_mdatoms *mdatoms)
1195 /* Note that the state variable is only needed for simulated tempering, not
1196 Hamiltonian expanded ensemble. May be able to remove it after integrator refactoring. */
1198 real *pfep_lamee, *scaled_lamee, *weighted_lamee;
1200 int i, nlim, lamnew, totalsamples;
1201 real oneovert, maxscaled = 0, maxweighted = 0;
1204 gmx_bool bIfReset, bSwitchtoOneOverT, bDoneEquilibrating = FALSE;
1206 expand = ir->expandedvals;
1207 simtemp = ir->simtempvals;
1208 nlim = ir->fepvals->n_lambda;
1210 snew(scaled_lamee, nlim);
1211 snew(weighted_lamee, nlim);
1212 snew(pfep_lamee, nlim);
1215 /* update the count at the current lambda*/
1216 dfhist->n_at_lam[fep_state]++;
1218 /* need to calculate the PV term somewhere, but not needed here? Not until there's a lambda state that's
1219 pressure controlled.*/
1222 where does this PV term go?
1223 for (i=0;i<nlim;i++)
1225 fep_lamee[i] += pVTerm;
1229 /* determine the minimum value to avoid overflow. Probably a better way to do this */
1230 /* we don't need to include the pressure term, since the volume is the same between the two.
1231 is there some term we are neglecting, however? */
1233 if (ir->efep != efepNO)
1235 for (i = 0; i < nlim; i++)
1239 /* Note -- this assumes no mass changes, since kinetic energy is not added . . . */
1240 scaled_lamee[i] = (enerd->enerpart_lambda[i+1]-enerd->enerpart_lambda[0])/(simtemp->temperatures[i]*BOLTZ)
1241 + enerd->term[F_EPOT]*(1.0/(simtemp->temperatures[i])- 1.0/(simtemp->temperatures[fep_state]))/BOLTZ;
1245 scaled_lamee[i] = (enerd->enerpart_lambda[i+1]-enerd->enerpart_lambda[0])/(expand->mc_temp*BOLTZ);
1246 /* mc_temp is currently set to the system reft unless otherwise defined */
1249 /* save these energies for printing, so they don't get overwritten by the next step */
1250 /* they aren't overwritten in the non-free energy case, but we always print with these
1258 for (i = 0; i < nlim; i++)
1260 scaled_lamee[i] = enerd->term[F_EPOT]*(1.0/simtemp->temperatures[i] - 1.0/simtemp->temperatures[fep_state])/BOLTZ;
1265 for (i = 0; i < nlim; i++)
1267 pfep_lamee[i] = scaled_lamee[i];
1269 weighted_lamee[i] = dfhist->sum_weights[i] - scaled_lamee[i];
1272 maxscaled = scaled_lamee[i];
1273 maxweighted = weighted_lamee[i];
1277 if (scaled_lamee[i] > maxscaled)
1279 maxscaled = scaled_lamee[i];
1281 if (weighted_lamee[i] > maxweighted)
1283 maxweighted = weighted_lamee[i];
1288 for (i = 0; i < nlim; i++)
1290 scaled_lamee[i] -= maxscaled;
1291 weighted_lamee[i] -= maxweighted;
1294 /* update weights - we decide whether or not to actually do this inside */
1296 bDoneEquilibrating = UpdateWeights(nlim, expand, dfhist, fep_state, scaled_lamee, weighted_lamee, step);
1297 if (bDoneEquilibrating)
1301 fprintf(log, "\nStep %d: Weights have equilibrated, using criteria: %s\n", (int)step, elmceq_names[expand->elmceq]);
1305 lamnew = ChooseNewLambda(nlim, expand, dfhist, fep_state, weighted_lamee, p_k,
1306 ir->expandedvals->lmc_seed, step);
1307 /* if using simulated tempering, we need to adjust the temperatures */
1308 if (ir->bSimTemp && (lamnew != fep_state)) /* only need to change the temperatures if we change the state */
1313 int nstart, nend, gt;
1315 snew(buf_ngtc, ir->opts.ngtc);
1317 for (i = 0; i < ir->opts.ngtc; i++)
1319 if (ir->opts.ref_t[i] > 0)
1321 told = ir->opts.ref_t[i];
1322 ir->opts.ref_t[i] = simtemp->temperatures[lamnew];
1323 buf_ngtc[i] = std::sqrt(ir->opts.ref_t[i]/told); /* using the buffer as temperature scaling */
1327 /* we don't need to manipulate the ekind information, as it isn't due to be reset until the next step anyway */
1330 nend = mdatoms->homenr;
1331 for (n = nstart; n < nend; n++)
1336 gt = mdatoms->cTC[n];
1338 for (d = 0; d < DIM; d++)
1340 v[n][d] *= buf_ngtc[gt];
1344 if (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir) || IR_NVT_TROTTER(ir))
1346 /* we need to recalculate the masses if the temperature has changed */
1347 init_npt_masses(ir, state, MassQ, FALSE);
1348 for (i = 0; i < state->nnhpres; i++)
1350 for (j = 0; j < ir->opts.nhchainlength; j++)
1352 state->nhpres_vxi[i+j] *= buf_ngtc[i];
1355 for (i = 0; i < ir->opts.ngtc; i++)
1357 for (j = 0; j < ir->opts.nhchainlength; j++)
1359 state->nosehoover_vxi[i+j] *= buf_ngtc[i];
1366 /* now check on the Wang-Landau updating critera */
1368 if (EWL(expand->elamstats))
1370 bSwitchtoOneOverT = FALSE;
1371 if (expand->bWLoneovert)
1374 for (i = 0; i < nlim; i++)
1376 totalsamples += dfhist->n_at_lam[i];
1378 oneovert = (1.0*nlim)/totalsamples;
1379 /* oneovert has decreasd by a bit since last time, so we actually make sure its within one of this number */
1380 /* switch to 1/t incrementing when wl_delta has decreased at least once, and wl_delta is now less than 1/t */
1381 if ((dfhist->wl_delta <= ((totalsamples)/(totalsamples-1.00001))*oneovert) &&
1382 (dfhist->wl_delta < expand->init_wl_delta))
1384 bSwitchtoOneOverT = TRUE;
1387 if (bSwitchtoOneOverT)
1389 dfhist->wl_delta = oneovert; /* now we reduce by this each time, instead of only at flatness */
1393 bIfReset = CheckHistogramRatios(nlim, dfhist->wl_histo, expand->wl_ratio);
1396 for (i = 0; i < nlim; i++)
1398 dfhist->wl_histo[i] = 0;
1400 dfhist->wl_delta *= expand->wl_scale;
1403 fprintf(log, "\nStep %d: weights are now:", (int)step);
1404 for (i = 0; i < nlim; i++)
1406 fprintf(log, " %.5f", dfhist->sum_weights[i]);
1414 sfree(scaled_lamee);
1415 sfree(weighted_lamee);