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Issues on MSM estimation and validation in Notebook 00 #200

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Owen2015 opened this issue Aug 21, 2023 · 1 comment
Open

Issues on MSM estimation and validation in Notebook 00 #200

Owen2015 opened this issue Aug 21, 2023 · 1 comment

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@Owen2015
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When I ran the code block

its = pyemma.msm.its(cluster.dtrajs, lags=50, nits=10, errors='bayes')
pyemma.plots.plot_implied_timescales(its, units='ns', dt=0.1);

It show "estimating BayesianMSM: 80%" and I ran it multiple times but it just fluctuated between 50%-90% and never reach 100%.

Can anyone help on this?

@bsayari10
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Try this:
its = pyemma.msm.its(cluster.dtrajs, lags=50, nits=6, errors="bayes" , n_jobs = 1)
pyemma.plots.plot_implied_timescales(its, units='ns', dt=0.1);

n_jobs is ambiguous in this case. Hope this helps.

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