Description

YAMBO implements Many-Body Perturbation Theory (MBPT) methods (such as GW and BSE) and Time-Dependent Density Functional Theory (TDDFT), which allows for accurate prediction of fundamental properties as band gaps of semiconductors, band alignments, defect quasi-particle energies, optics and out-of-equilibrium properties of materials.
Local support is not available. For detailed documentation and tutorials, visit the Yambo website. The user forum can be found here.

Software Category: URL: https://www.yambo-code.org/

Available Versions

To find the available versions and learn how to load them, run:

module spider yambo

The output of the command shows the available Yambo module versions.

For detailed information about a particular Yambo module, including how to load the module, run the module spider command with the module’s full version label. For example:

module spider yambo/5.0.4
ModuleVersionModule Load Command
yambo5.0.4module load nvhpc/21.9 openmpi/3.1.6 yambo/5.0.4

Users may build their own versions of Yambo if they wish to use a different compiler+MPI combination, or to choose individual optional packages. Please consult the official documentation.

Example Slurm script

We built Yambo with GPU support. It can only run on V100 and A100 GPUs. Please use the following Slurm script as a template.

#!/bin/bash
#SBATCH -A myallocation        # your allocation
#SBATCH -p gpu                 # do not change
#SBATCH --gres=gpu:1           # number of GPU devices
#SBATCH -C v100|a100           # can only run on V100 and A100
#SBATCH -N 1                   # number of nodes
#SBATCH --ntasks-per-node=2    # number of tasks
#SBATCH -t 1-00:00:00          # walltime

module purge
module load nvompic yambo

srun yambo ...

We highly recommend running a benchmark to decide how many CPU cores and/or GPU devices you should use.