Estimating Timings for Jaguar Jobs from the Command Line

You can obtain an estimate of the time it takes to run a Jaguar job using the jaguar_timer utility. The utility is located in $SCHRODINGER/utilities. The command syntax is as follows:

jaguar_timer [option-list] [input-file-list]

jaguar_timer provides an estimate of the time it takes to run each Jaguar input file that is specified, as well as the total time it takes to run all the input files. The options are listed in jaguar_timer Command Help. jaguar_timer outputs a table that shows the estimated run times for each individual job as well as the total estimated run time for all of the jobs. You can specify parameters that affect the estimated timings, such as the total number of processors and the maximum number of simultaneous jobs. This is useful for optimizing parallelization schemes.

Currently, jaguar_timer can be used to provide timing estimates of single point energies, geometry optimizations, and scans. To estimate timings for a distributed scan, the -distributed_scan flag must be specified:

jaguar_timer -distributed_scan scan.in

jaguar_timer uses a neural network to generate its run time estimates. 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, jaguar_timer 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 to jaguar_timer.

The 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): 16

Note that if you are running Jaguar jobs on a different hardware architecture, estimates on run time may deviate from actual run times.