My job has failed, and I need help figuring out what went wrong. What should I do?

You should run the postmortem utility, and send the output to help@schrodinger.com. This utility produces an archive that contains most of the information needed to help Technical Support to diagnose the problem. The archive contains the current environment, a list of installed Schrödinger software packages, the schrodinger.hosts file, the queue support scripts, the license file, and information such as input and output for the selected jobs. If you use the option to include structures, the structure files for the job, both input and output, are included in the archive.

From Suite 2011 on, this utility is available from the Monitor Panel in Maestro. First, choose "All jobs" from the Show option menu, so you can see all your jobs in the jobs table. Select the job that failed in the jobs table, then click Postmortem. Select "Include structures" if you want to send structures, and click Create. See the online help for more information.

You can run the postmortem utility from the command line on Linux, with the command

$SCHRODINGER/utilities/postmortem options jobid

You can also run the postmortem utility from the command line on Windows in Suite 2011 or 2012, by opening a Schrodinger Command Prompt window (Start → All Programs → Schrodinger-year → Schrodinger Command Prompt), and then entering the command

postmortem options jobid

The archive could contain confidential information, so you should select the options that remove this information if this is a concern, and you should check the output before you send it. Run postmortem -h to see what options are available.

The archive should be named jobid-archive.tar.gz, where jobid is the ID of the job that you selected to generate the archive. The archive should be in the current directory on Linux, or on the desktop on Windows. From Suite 2012, the extension is .tarball, which allows you to attach the archive to an email message without the email client rejecting it as malware.

Once you have this archive, you can upload it to the FTP site, which is located at

ftp.schrodinger.com/incoming/

You can use an FTP client like FileZilla or WinSCP if you wish. If prompted, the user name is 'anonymous' and the password is your email address. Once you are connected to the FTP site, make sure that you change to the incoming directory (folder), otherwise you will not be able to upload your file.

When the upload is complete, please send email to help@schrodinger.com requesting assistance, and including the name of the uploaded file. You will not be able to see the file on the upload site, so you should rely on your FTP client's messages to indicate that the upload was successful. If the upload was not successful, we will let you know and you can try uploading the file again.

If the archive is small enough, in Suite 2012 you can attach it to an email message rather than uploading it.

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