When and how is the license checked?

[DSarkar]

Hi,

I am trying to run multiple MD simulations at the same time on multiple nodes of our cluster. Could you please let me know how the license checking takes place when I run the simulation? Is the license checked at the beginning of execution of each python script, or does it check continually at some interval, or at the beginning of each module (such as Geometry Optimization, different Molecular Dynamics modules, etc.)? It would help me define the pbs script accordingly. In case it is checked only once before the start of a python file, do you think it may be possible for me to define some "clones" of the atkpython file and separately set the path to each license file corresponding to the particular node (I have obtained different academic license for each node)?

Regards,

Debarghya

[Anders Blom]

At the moment, in version 2015, the license is checked out whenever a DFT calculation starts, and then checked back in when it's done. For DFT-MD, it means the license is checked in/out several times while the script is running.

In 2016 this will change, so all licenses needed will be checked out in the beginning of the script.

On the other hand it doesn't matter so much for nodelocked licenses, if that's what you have, since there is effectively no "count" in these, i.e. you have infinitely many licenses for each available feature in the license file - but of course these can only be used on that particular node.

This discussion may be better continued on the support@ channel, then we can be more specific regarding your particular licenses.