量子和分子动力学包和排队系统
从量子和分子动力学软件包的扩展列表中，哪些软件包可以轻松“互连”到与排队系统 PBS 和 Sun Grid Engine 配合使用的集群？
或者是否有某种程序或方法允许以 PBS 或 SGE 方式“打包”所有作业？
谢谢
From the extense list of Quantum and Molecular Dynamics packages, which ones can be easily "interconnected" to a cluster which works with the queueing systems PBS and Sun Grid Engine?
Or is it there some program or method that allows "packing" all jobs in a PBS or SGE way?
Thanks
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如果您列表中的许多软件包无法在 PBS、SGE 或两者下的集群上轻松运行，我会感到非常惊讶。最简单的是，它们只是批处理作业管理器，因此如果您可以编写命令行来执行您选择的程序，您就可以编写作业脚本来提交。使用SGE，我对PBS不太熟悉，您甚至可以在集群上运行交互式作业。
您可能想了解如何在 PBS 和 SGE 下执行包的并行版本。同样，如果 (a) 包是并行的并且 (b) 集群配置了正确的并行系统，则非常简单。
如果您对特定软件包有任何更具体的问题，您可以尝试再次发布，尽管我怀疑该软件包的生产者或其网站是比 SO 更好的起点。
I'll be very surprised if many of the packages on your list cannot be easily run on a cluster under PBS, SGE or both. At their simplest they are just batch job managers so if you can write a command line to execute your chosen program you can write a job script for submission. With SGE, I'm not so familiar with PBS, you can even run interactive jobs on a cluster.
You probably want to know about executing parallel versions of your packages under PBS and SGE. Again, very straightforward if (a) the package is parallelised and (b) the cluster has the right parallelisation system configured.
If you have any more specific questions about particular packages perhaps, you could try posting again, though I suspect that the producers of the package, or their website, is a better place to start than SO.