WebMO help for CHEM3625 rev2

The job first goes into a queue to check and see if

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Unformatted text preview: on this page. You are now ready to perform the computational experiment. Click the right ­pointing arrow as before to submit the job. You will be returned to your Inbox. You should see a newly submitted job with a job number, the name of the job (which you gave previously), a job description, date, status, time, and available actions. The job first goes into a queue. To check and see if your job has started, you may click the “Refresh” button IN THE JOB MANAGER WINDOW (do NOT click the refresh button on your browser!). After your job begins, you may monitor its progress by clicking refresh and checking the time that the job has been running. None of the jobs that you will run should last much more than a minute (and most will only last a few seconds), so if your job lasts longer than this you may need to kill it (there is a red X button beneath “Actions” – click it to kill the job). When your job finishes, the “Status” upon refreshing will change to “Complete”. You may now inspect the output file by clicking the job name or by clicking the magnifying glass beneath “Actions”. Once you view the job, you will note that there are two tabs in the window. One allows you to rotate and look at the optimized structure. The second allows you to look at specific data obtained in the calculation. For optimization experiments, you will not typically need to use the data viewer. Output for the job is given below the data and molecule viewer. Here you will find important information about the job such as the stoichiometry of the input structure, the symmetry of th...
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This note was uploaded on 01/26/2014 for the course CHEM 3625 taught by Professor Mrjohnson during the Spring '08 term at Virginia Tech.

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