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radical-collaboration / extasy-grlsd

Repository to hold the input data and scripts for the ExTASY gromacs-lsdmap work
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tica parallization #78

Open euhruska opened 6 years ago

euhruska commented 6 years ago

to reduce time necessary for TICA: 1) try calculating covariances on each node in parallel and the on one node calculate the TICA https://github.com/markovmodel/PyEMMA/issues/1351

2) alternative: only calculate the feature-trajectories on each node from all-atom trajectories and on one node load these feature-trajectories to calculate TICA

euhruska commented 6 years ago

feature parallelization implemented