This page describes how to set up compute parameters for a job. It is assumed that you've already created a project and have started creating a job inside it.

Job wizard

Job wizard has 3 main tabs: MATERIAL, WORKFLOW and COMPUTE. MATERIAL tab lets you create and save materials for future use. Simulations usually have multiple steps that need to be executed in a certain order. This sequence is called a workflow and can be set up under the corresponding page "WORKFLOW". These are explained in more details in here.

COMPUTE tab lets you set up the compute parameters.

Compute Tab

Time Limit

This value specifies the maximum time limit for your calculation to be run for. The format is DD:HH:MM:SS in which D, H, M and S stand for day, hour, minute and second respectively. Please note that your calculation will be stopped if the calculation runtime is more than the maximum time specified in this field. The default time limit is 5 minutes (00:05:00).

Queue

Depending on the size and degree of urgency, simulation tasks can be directed to different submission queues to optimize cost/efficiency ratio. We have multiple queues, as explained in here. The number of nodes and number of CPUs (cores) specifies the degree of parallelism. Increasing the number of nodes and cores allocated to a job accelerates calculation for materials with large unit cells, for example.

Notifications

This options lets you get notified on certain events, including job start, abort and end notifications. You can select who will be notified when calculation is started, aborted or ended. By default an email is sent to the email address associated with your account.

Advanced Options

There are multiple clusters (datacenters) with different specifications available. When selecting cluster/datacenter one should consider the current load on each. This information is available on Compute Load page located in left hand sidebar.

Data Centers Load