Hi, I had a computer shutdown during an Autodock Vina session (via Opal server) during the "execution in progress" stage. These sessions typically take between 5-6 days to complete, and now upon computer restart - when opening Chimera, I see no evidence that the session is still ongoing. The "get information" icon - where I could check Autodock status is also greyed out. Is there any way to get this session back - since it's probably still running on the server (process was about 3 days into the session)? Thanks, Nannette Nannette Y. Yount, Ph.D. Infectious Diseases Department of Medicine Harbor-UCLA Torrance, CA 90502
Unfortunately, it is not possible to restore the Chimera session. However, you may be able to retrieve the output from Autodock Vina if you get help from NBCR. The Autodock Vina service is actually provided by NBCR (http://nbcr.ucsd.edu/products/web-services) which uses the Opal Toolkit to handle remote requests. When Chimera starts the Autodock Vina request, it prints out in the Reply Log the URL that NBCR returns for getting status and data files for the submitted job. If you have that URL (Chimera keeps track of it for you and records it in saved session files), you can access your job via a browser, but it doesn't sound like you have access to that anymore. The only way to recover that URL is for the NBCR web services administrator to look through the list of jobs (and I don't know how long they keep job data) and try to find your job using some identifying data, e.g., it will have input files named "receptor.pdbqt", "ligand.pdbqt" and "vina.conf"; perhaps you can also supply some information about the receptor and ligand molecules. If they find the job (assuming that they are willing to do so and the job is still around), then they should be able to supply you with the access URL for the job. If you do manage to get access to the job, the output file you want is named "results.pdbqt", which you should be able to open using the ViewDock tool. Conrad On 7/21/2017 7:36 AM, Nannette Yount wrote:
Hi,
I had a computer shutdown during an Autodock Vina session (via Opal server) during the “execution in progress” stage. These sessions typically take between 5-6 days to complete, and now upon computer restart – when opening Chimera, I see no evidence that the session is still ongoing.
The “get information” icon – where I could check Autodock status is also greyed out.
Is there any way to get this session back – since it’s probably still running on the server (process was about 3 days into the session)?
Thanks,
Nannette
Nannette Y. Yount, Ph.D.
Infectious Diseases
Department of Medicine
Harbor-UCLA
Torrance, CA 90502
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participants (2)
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Conrad Huang -
Nannette Yount