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  • Tutorial Overview
  • Tutorial 1: VFVS 2.0 on AWS
    • Introduction
    • Installation of VFVS
    • Setting up the ATG Prescreen
    • Starting the ATG Prescreen
    • Monitoring the ATG Prescreen
    • Postprocessing the ATG Prescreen
    • Preparing the ATG Primary Screen
    • Running the ATG Primary Screen
    • Postprocessing the ATG Primary Screen
  • Tutorial 2: VFVS 2.0 on Slurm
    • Introduction
    • Installation of VFVS
    • Setting up the ATG Prescreen
    • Starting the ATG Prescreen
    • Monitoring the ATG Prescreen
    • * Postprocessing the ATG Prescreen
    • Preparing the ATG Primary Screen
    • Running the ATG Primary Screen
    • * Postprocessing the ATG Primary Screen
    • The Completed Workflow (Update in Progress for the Python version)
      • Local installation and deployment of HPC-toolkit
      • Installing VirtualFlow2.0
      • Screening the sparse library with VirtualFlow 2.0
      • Extracting and viewing the results
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  1. Tutorial 1: VFVS 2.0 on AWS

Starting the ATG Prescreen

Now we are ready to start the jobs using the ./vfvs_submit_jobs.py command. It is recommended to start by submitting a single work unit (job) to test whether all works well:

./vfvs_submit_jobs.py 1 1

Afterward, the workflow can be monitored as described in the next section Monitoring the ATG Prescreen.

Once the first job is completed successfully, which might take 15-30 minutes, the remaining jobs can be submitted.

./vfvs_submit_jobs.py 2 439

Here we assumed that 439 is the number of work units (please see the previous section Setting up the ATG Prescreen on how you can obtain the correct number). The above command will submit all remaining work units that were prepared (2 to 439) in the previous section with the vfvs_prepare_workunits.py command.

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Last updated 10 months ago