Objectives:
The main objective of this first part is to prepare the environment for working properly with Gaussian and SLURM.
- Logging in to the CSUC's HPC system. Main commands: ssh.
- Checking some user-related basic information. Main commands: consum, quota, system-status, module av and module help.
- Uploading the needed files. Main commands: scp / sftp.
Steps:
Starting
Firstly, we are going to connect to the CSUC's HPC infrastructure (hpc.csuc.cat), using the ssh command and trough the port 2122. A password is required.
Once we are connected successfully, a welcome message is printed giving us some indications.
Basic commands
After reading the message, execute the following commands that are used to know the status of the user.
- consum: Time assigned to the group and their consumption, in Computational Units (UC).
- quota: Available disk space.
- system-status: Slots available.
The list of available applications can be obtained using the modules command. Those modules classify the software as applications (apps), libraries (libs), mpi and tools.
Look for the Gaussian's modules, they will be necessary for the next steps.
Preparing the files
Once we have be ensured that Gaussian is available, we need to upload the necessary files.
- Download the Gaussian input files from here (gaussian_inputs.tar.gz).
- Upload them to the cluster using the command scp through the port 2122.
- Decompress the files on your home.
We are, finally, prepared for starting the calculations.