HECtime Calculator

The HECtime Calculator

The HECtime calculator is a tool aimed at providing a sense of how common MD codes perform on ARCHER for a given system size and a prediction of how much resource such a simulation should consume. To generate predictions for your simulations on ARCHER please follow the following steps:

1. Enter the following information about your job:

Enter the number of ns of simulation (per job):
Number of atoms in simulation (per job):
Select MD code:

2. Click calculate to generate the scaling data for your chosen code.

3. A graph will be generated using our model showing how the code you are interested in scales for the system size you specified, the boxes below the graph will initially be populated with the optimum values (ones for the top of the good scaling portion of the curve) however you may click other points along the curve and see how doing so affects the numbers in the boxes below.

Estimates (per job) based on your selections are:

Estimated Walltime (HH:MM:SS): Estimated kAU's:
Cores: Nodes:

For those interested in understanding how this model work/generates predictions, an explanation can be found here (coming soon).

For those interested in seeing the raw benchmarking data/input scripts, they can be found here (coming soon).

The information generated in this calculator should only be used to form estimates of resource requests, the figures you obtain in production runs may differ. It is recommended that you use this as a best case scenario. You can obtain the benchmarks from our download center and run comparative simulations on your local hardware and calculate how your simulations might relate to the estimates generated here.