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Article ID: 681 - Last Modified: May 16, 2011

Where can I find the _raw.mae file when using the Suite 2009 version of Glide? It isn't in the launch directory when the job finishes.

Starting with Glide 5.0 in Suite 2008, the 'raw' file is deleted automatically if the 'pv' or 'lib' file is generated successfully. This is to save space, since the 'pv' or 'lib' file is essentially just a sorted version of the 'raw' file. The 'raw' file should be retained if for some reason the 'pv' or 'lib' file can't be created. Unfortunately, there is a problem in Glide 5.5 with transferring the 'raw' file back to the launch directory when the job fails, which is fixed with Glide 5.6 (Suite 2010).

One way to retain the 'raw' file during an unsuccessful job is by running the job from the command line with '-LOCAL'. With this option, the job runs directly in the launch directory, so no file transfers are needed. This does require that the launch directory be accessible to the machine where the job runs.

Another option is to run the job with '-SAVE'; this creates an archive of the scratch directory and transfers it back to the launch directory. If the job died or was killed, Glide itself wouldn't delete the 'raw' file, so the -SAVE mechanism would transfer it back to the launch directory. You can enable this behavior for all jobs (even Maestro-launched jobs) by setting the SCHRODINGER_SAVE_JOBDIR environment variable to 'yes'. Please note that you'll have to restart your Maestro session in order for this setting to be applied to future jobs.

Keywords: raw files, Glide

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