radical-collaboration / extasy-grlsd

Repository to hold the input data and scripts for the ExTASY gromacs-lsdmap work
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estimate_markov_model error #70

Closed euhruska closed 6 years ago

euhruska commented 6 years ago
  File "run-tica-msm.py", line 645, in <module>
    Runticamsm().run()
  File "run-tica-msm.py", line 143, in run
    m = pyemma.msm.estimate_markov_model(cl.dtrajs, msm_lag)
  File "/mnt/b/projects/sciteam/bamm/hruska/vpy2/lib/python2.7/site-packages/pyemma/msm/api.py", line 608, in estimate_markov_model
    return mlmsm.estimate(dtrajs)
  File "/mnt/b/projects/sciteam/bamm/hruska/vpy2/lib/python2.7/site-packages/pyemma/msm/estimators/maximum_likelihood_msm.py", line 214, in estimate
    return super(_MSMEstimator, self).estimate(dtrajs, **kwargs)
  File "/mnt/b/projects/sciteam/bamm/hruska/vpy2/lib/python2.7/site-packages/pyemma/_base/estimator.py", line 415, in estimate
    self._model = self._estimate(X)
  File "/mnt/b/projects/sciteam/bamm/hruska/vpy2/lib/python2.7/site-packages/pyemma/msm/estimators/maximum_likelihood_msm.py", line 1099, in _estimate
    maxerr=self.maxerr, **opt_args)
  File "/mnt/b/projects/sciteam/bamm/hruska/vpy2/lib/python2.7/site-packages/msmtools/estimation/api.py", line 958, in transition_matrix
    result = sparse.mle_trev.mle_trev(C, **kwargs)
  File "msmtools/estimation/sparse/mle_trev.pyx", line 73, in msmtools.estimation.sparse.mle_trev.mle_trev
Exception: Stationary distribution contains entries smaller than 1e-15 during iteration
euhruska commented 6 years ago

fixed