Estimated Total Time Details Dialog Box
- Using
- Features
- Additional Resources
Using the Estimated Total Time Details Dialog Box
Timing estimates of Jaguar single point energy and geometry optimization calculations are given based on the structure and the number of CPUs specified. Estimates are generated using a neural network. The Jaguar jobs that were used for training include single-point energies, geometry optimizations, frequency calculations, and solvation calculations. All calculation types were also run with a variety of settings, such as density functional type, basis type, restricted and unrestricted SCF, analytic and pseudospectral, and so on. Currently, the feature has some limitations and is not able to produce run time estimates for all possible Jaguar input types (for example, TDDFT). An error is reported to the user if the input type is unknown.
See Timings for Typical Jaguar Jobs for general trends on timings for Jaguar calculations.
To write out the input file and a script for running the job from the command line, click the arrow next to the Settings button 
and choose Write.
Estimated Total Time Details Dialog Box Features
- Estimated clock-time per entry table
- Hardware information button
- Maximum number of jobs that will run simultaneously text
- Total # CPUs text
- Total estimated clock-time text
- Change job settings link
- Estimated clock-time per entry table
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Displays a breakdown of clock-time estimates by each entry included in the job.
- Hardware information button
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Click on the information icon on the top right of the dialog box to display the hardware architecture used for the time estimates.
The time estimate model was trained on Jaguar jobs that were run on the following architecture:
Architecture: x86_64
Model Name: Intel(R) Xeon(R) CPU @ 3.10GHz (64 GB RAM)
CPU(s): 16If you are running Jaguar jobs on a different hardware architecture, estimates on run time may deviate from actual run times.
- Maximum number of jobs that will run simultaneously text
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The maximum number of simultaneous jobs, as specified in the Job Settings. This value affects the total estimated clock-time.
- Total # CPUs text
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The total number of CPUs used by the job, as specified in the Job Settings. This value affects the total estimated clock-time.
- Total estimated clock-time text
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Displays an estimate of the total clock-time for the job.
- Change job settings link
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Opens the Job Settings Dialog Box, where you can change the number of CPUs to be used for the job to adjust the estimated total clock-time.