Rome 2023
A general description of the goal(s) of the school can be found on the Yambo main website
Use CINECA computational resources
Yambo tutorials will be run on the MARCONI100 (M100) accelerated cluster. You can find info about M100 here. In order to access computational resources provided by CINECA you need your personal username and password that were sent you by the organizers.
Connect to the cluster using ssh
You can access M100 via ssh protocol in different ways.
- Connect using username and password
Use the following command replacing your username:
$ ssh username@login.m100.cineca.it
However, in this way you have to type your password each time you want to connect.
- Connect using ssh key
You can setup a ssh key pair to avoid typing the password each time you want to connect to M100. To do so, go to your .ssh directory (usually located in the home directory):
$ cd $HOME/.ssh
If you don't have this directory, you can create it with mkdir $HOME/.ssh.
Once you are in the .ssh directory, run the ssh-keygen command to generate a private/public key pair:
$ ssh-keygen Generating public/private rsa key pair. Enter file in which to save the key: m100_id_rsa Enter passphrase (empty for no passphrase): Enter same passphrase again: Your identification has been saved in <your_.ssh_dir>/m100_id_rsa Your public key has been saved in <your_.ssh_dir>/m100_id_rsa.pub The key fingerprint is: <...> The key's randomart image is: <...>
Now you need to copy the public key to M100. You can do that with the following command (for this step you need to type your password):
$ ssh-copy-id -i <your_.ssh_dir>/m100_id_rsa.pub <username>@login.m100.cineca.it
Once the public key has been copied, you can connect to M100 without having to type the password using the -i option:
$ ssh -i <your_.ssh_dir>/m100_id_rsa username@login.m100.cineca.it
To simplify even more, you can paste the following lines in a file named config located inside the .ssh directory adjusting username and path:
Host m100 HostName login.m100.cineca.it User username IdentityFile <your_.ssh_dir>/m100_id_rsa
With the config file setup you can connect simply with
$ ssh m100
General instructions to run tutorials
Computational resources on M100 are managed by the job scheduling system Slurm. Most part of Yambo tutorials during this school can be run in serial, except some that need to be executed on multiple processors. Generally, Slurm batch jobs are submitted using a script, but the tutorials here are better understood if run interactively. The two procedures that we will use to submit interactive and non interactive jobs are explained below.
Please don't forget to run all tutorials in the M100 scratch space. Each user has an associated scratch directory that can be accessed with the $CINECA_SCRATCH environment variable:
$ echo $CINECA_SCRATCH /m100_scratch/userexternal/username $ cd $CINECA_SCRATCH
- Run a job using a batch script
This procedure his suggested for the tutorials and examples that need to be run in parallel. In these cases you need to submit the job using a batch script.
- Open an interactive session
Tutorials
DAY 1 - Monday, 22 May
16:15 - 18:30 From the DFT ground state to the complete setup of a Many Body calculation using Yambo
- First steps: Initialization and more
- Next steps: RPA calculations
- Band structures with yambopy: Tutorial 1 (BN)
- Band structures with yambopy: Tutorial 2 (Iron)
DAY 2 - Tuesday, 23 May
14:00 - 16:30 A tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)
DAY 3 - Wednesday, 24 May
17:00 - 18:30 Real-time Bethe-Salpeter equation Fulvio Paleari (), Davide Sangalli (CNR-ISM, Italy)
- Linear response from real time simulations (extract from this the part with yambo_rt)
DAY 4 - Thursday, May 25
14:00 - 16:30 Real-time approach with the time dependent berry phase Myrta Gruning (), Davide Sangalli (CNR-ISM, Italy)
- Linear response from real time simulations (extract from this the part with yambo_nl)
- Non-linear response TD-HSEX: hBN (to be created, inputs from Ignacio)
- Real time approach to non-linear response (to decide if we do also AlAS part 1)
- Correlation effects in the non-linear response (to decide if we do also AlAS part 2)