Giga Docking Cost Threshold

The Gigadock has a Cost Threshold used to insure that the cost of a Gigadock job does not significantly exceed the expected cost. Each Gigadock job monitors the Orion compute charges it has used during the run, and if that value exceed the Cost Threshold the job will shutdown. A floe shuts down this way a can be restarted and the docking completed in a subsequent run.

When a Gigadock job detects that it has exceeded the Cost Threshold the following happens.

• Molecules that have already been sent to a CPU for docking will complete docking. Molecule are generally sent to CPUs in groups of 1-2thousand and giga docking runs use up to 25K CPUs, thus several millions molecules may be docked after the cost threshold is tripped.

• No further molecules will be sent to CPUs for docking.’

• A normal set of output will be generated that includes the molecules that were docked (both the molecules that docked prior to tripping the Cost Threshold and the molecule that docked after tripping the threshold because they had already been transferred to the CPU for processing). I.e., a Hitlist dataset and Raw Results collection.

• A Restart collection will be created. This collection can be used to complete the calculation (see Restart a Giga Docking Job That Stopped Due to Cost howto). This collection contains both dock and undocked molecules and thus if the calculation is completed in the subsequent run the output of that run will all the results (i.e., not just the results from the undocked molecules).