Dear all,

I've tried evaluation version of CASTEP via MS on Windows a while ago. It made me realize how handy and easy this can be: create a project, submit it and enjoy. Now I have allocation on NCSA Cobalt computational cluster and just realized that I have no idea how to submit CASTEP job via command line... While PBS scripts are there, I have no idea which files (folders) created using MS GUI on Windows should be transfered to the computational server. It is somewhat unusual as all other packages are contained in one input, whereas MS GUI generates many separate files

So my question is this: could anybody share how to deal with MS GUI files to launch them on NCSA Cobalt-like clusters? Which files to transfer? Again, I am a chemist used to the software packages containing all of the input in one file...

In the meanwhile, I am going thru basics on CASTEP website

thanks in advance

Jonas