Gigadock Cost Threshold

The Gigadock Floe has a Cost Threshold parameter 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 exceeds the Cost Threshold, the job will shutdown. A floe shut down this way 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 processes happen.

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

• No additional molecules will be sent to CPUs for docking.

• A normal set of output will be generated that includes the molecules that were docked (both molecules that were docked prior to tripping the Cost Threshold and molecules that were docked after tripping the threshold but had already been transferred to the CPU). That is, a Hit List dataset and Raw Results collection will be generated.

• A Restart collection will be created. This collection can be used to complete the calculation. It contains both docked and undocked molecules. If the calculation is completed in the subsequent run, the output of that run will include all the results (i.e., not just the results from the undocked molecules). See the Restart a Gigadock Job That Stopped Due to Cost How-to Guide for more information.