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How to restart a Glide job that crashed

10/31/2012

2 Comments

 
While running, Glide saves the output in a temporary directory. The location of the temporary directory is found in the .file that is being stored in the directory from where you launched the job. Usually it is in /scratch.
In the temporary directory you should locate and save the _raw.maegz file which contains the Glide results up to the point when your job crashed. Then, open the .log file and see what is the ligand number when your job stopped. Rename the .in file and open it. Change the LIGAND_START parameter to the ligand number that you experienced the crash.

Another way to recover the job is to list the active (and unfinished) jobs with "jobcontrol".
As mentioned in the jobcontrol manual you can type
"$SCHRODINGER/jobcontrol -list" to list all the active jobs and
"$SCHRODINGER/jobcontrol -recover <jobid>" to recover your job, which means that the _raw.maegz file will be simply copied in the original working directory.

The last option, which I have not tried is to restart the Glide job with the
"$SCHRODINGER/glide -restart" option, which however works only for distributed glide jobs (as mentioned in the manual).

Zoe

2 Comments
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9/14/2015 11:59:41 pm

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firas
8/29/2017 06:55:40 am

i work with desmond from maestro and when to restart the software by command line but no such file or directory

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    Alexis, Maria, Dimitra, Ioannis,  Michalis, Danai, Panos, George, Aspa, Zoe

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