radical-collaboration / extasy-grlsd

Repository to hold the input data and scripts for the ExTASY gromacs-lsdmap work
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set up on titan #79

Closed euhruska closed 5 years ago

euhruska commented 6 years ago

(i) run a docker process on the login node (ii) run the entk script from the login node (tmux is available on titan if you want) (iii) you can use "ornl.titan_aprun" as the resource label. "local.localhost" will run it on the login node which is not what you want.