在Linux系统中运行DMol3，首先需要将输入文件转移到服务器，如果使用Materials Studio在本地创建文件，可通过Map Network Drive或File Transfer工具上传。接着，使用RunDMol3脚本来执行DMol3作业，该脚本支持串行和并行模式，并提供了保留工作文件的选项。在完成主要运行后，复制所需文件进行后续的性质计算，如DOS和Band结构计算。
请看Help文件，如下所示
Transfer the input files to the server
If you generated the input files manually using a text editor on the server machine, then no file transfer is required. However, if you generated the files on your PC using Materials Studio, you must transfer them to the server before you can start the calculation. If you can access the hard drive of the server machine directly from the client PC, you can use the Map Network Drive... option on the Windows Explorer Tools menu to help you transfer the files. This allows you to copy and paste files from one location to another. Alternatively, you can use the hard drive on the server as a location for Materials Studio projects.
If you are unable to access the hard drive on the server, you should use the File Transfer tool to transfer files from the client to the server.
To transfer input files to the server using the File Transfer tool
Select the folde
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