How to: Create and Send a Materials Studio Input file for a Remote Job
How to: Create and Send a Materials Studio Input file for a Remote Job
Remote jobs in Materials Studio are submitted using a Gateway installed on a remote server. However, sometimes the user preferrs to copy the Materials Studio input files on the server and run the remote job manually. This could be done in two ways as follows.
Using the “Save Files” button
1. Build Your structure in Materials Studio GUI.
2. Select your module.
3. Specify the appropriate settings to perform the desired calculations.
4. Instead of clicking run, click on “Files…”, and click on “Save Files” to save your created input files in your current machine.
5. In the Project Explorer, right click on the created input file and chose “Open Containing Folder” to Access the saved input files in your computer.
6. Transfer the saved input files to your HPC.
Using Materials Studio “File Transfer Tool”
Note:
The File Transfer tool uses the local FTP client installed on your computer. This allows you to adhere to your company security policy and use the FTP client of your choice.
Since different FTP clients are invoked differently, the File Transfer tool may need to be configured in order for it to work with your local FTP client.
1. Select the folder containing the input files you wish to transfer using the Project Explorer.
2. From Tools in the Menu Bar, select “File Transfer” to display The File Transfer dialog.
3. If necessary, supply or update the values for User name, Password, Remote host, Remote folder, and Arguments.
4. Choose Upload files to server.
5. Optionally, Click “Add” in the Additional Files dialog to specify extra files not present in the selected project folder to upload.
6. Click the “Run” button. The files selected are uploaded to the location specified in the Remote folder field.
After successfully transferring the input file to the server, see the blog Materials Studio Calculations on Linux Server to learn how to parallelize and run Materials Studio jobs on a Linux server, using the standalone modules.
Besma is a chemical engineering graduate with a focus on separation processes, materials, and chemical reactions. She is working currently as a senior solutions consultant, focusing on molecular modeling and simulation using Materials Studio and COSMOsuite.
