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Manual |
This module allows to pack files into structured .tar archives for submission to local/remote (super)computing cluster(s).
In the Grid from experimental data: section, by pressing the Add experimental data files button you can pick from your filesystem an experimentallly-derived SAXS I(q) vs q curve that will be used to set the q-range and stepsize over which the computations will be carried on. The Clear experimental data files button will allow the removal of unwanted files from the list.
The Number of jobs (maximum n): field is set to 1 on opening the module and then adjusted to the number of independent structures in the file when the Package for parallel job submission checkbox is selected. It could be then manually edited to lower the number of jobs if wanted. ADD NOTE ON CORRESPONDENCE WITH THE CLUSTER PROCESSORS NUMBER
Write the output filename in the Output base name (job identifier) field. The system will check for the existance of identically-named jobs and will refuse to proceed until an unique name is inserted.
For DMD jobs, the DMD settings button will open up the DMD set-up panel.
The Advanced options button will open up another pop-up window where multiple I(q) vs. q methods and other features can be selected (see here).
By pressing the Create cluster job package button, the .tar archive is prepared, with the intermediate operations reported in light grey in the progress window (see above).
The job submission to a cluster is then done by pressing the Submit jobs for processing button, which will open up the submission module.
Once one or multiple jobs have been submitted, their status can be checked, and results retrived by pressing the Check job status/Retrieve results button.
Finally, the results can be extracted by pressing the Extract results button, which will open up the extraction module).
Clusters details and configuration can be accessed by pressing the Cluster Configuration button.
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Last modified on December 20, 2011.