Mod:HPC-add

Configuring the Imperial College HPC Resource to run Gaussian Calculations using an ELN

1. 
   Go to https://portal.hpc.imperial.ac.uk and login using your college user name and password
2. 
   Select Pools and complete the section New Pools as shown (queue name of your choice, Host = login.cx1.hpc.ic.ac.uk and path = /apps/scan-scripts/pqchem and click Add
3. 
   You should get Pool added successfully and the instructions shown.
   1. In particular, download the key, which should have the name portalkey.rsa-7.pubkey
   2. Open this file in a non-wrapping text editor such as WordPad, and copy the single line to the clipboard
4. To complete the next step you will have to install an SFTP client. The below is appropriate for Windows 10 (for which you have admin rights to install programs).
   1. An example of an sftp client is WInSCP, which can be downloaded from https://winscp.net/eng/download.php
   2. Launch WinSCP and log in to an SFTP session using Hostname login.cx1.hpc.ic.ac.uk, your College user name and password.
   3. On the left panel of the resulting screen you will see folders on your local computer; on the right panel are folders on the remote server. You need to find the directory .ssh on the remote server which is normally hidden, so first you need to reveal hidden files. To do this, in the “Options” menu at the top, choose Preferences and then Panels. Tick the box “Show Hidden Files”, then OK. You should then see the .ssh directory in the path /rdsgpfs/general/user/yourusername/home
   4. In the .ssh directory, you will find a file called portalkey.rsa-7.pubkey. Still in WinSCP, Double click on this file to open it in an editor, then paste in the line you copied to the clipboard above, save and close the file.
5. You will now need permissions to join the Gaussian users group on the HPC system. You should email Mike Bearpark with a request. This may take ~24 hours to propagate.