Yambo
Yambo is an open-source scientific software package used for first-principles calculations of excited-state properties of materials. It is widely used in computational condensed-matter physics and materials science.
License
Yambo is a free program released under the GNU General Public License (GPL).
Installation and usage
Yambo is available on the cluster as a module.
Modules:
module av Yambo
Output:
------------------------------------------------------------------------- /ceph/hpc/software/modulefiles -------------------------------------------------------------------------
Yambo/5.3.0-IntelMPI-4.1.1-GCC-11.2.0 (D)
-------------------------------------------------------------------- /cvmfs/sling.si/modules/el7/modules/all ---------------------------------------------------------------------
Yambo/5.1.2-intel-2021b Yambo/5.3.0-gompi-2024a
Example of SBATCH script
#!/bin/bash
#SBATCH --job-name=my_job
#SBATCH --partition=cpu
#SBATCH --nodes=2 # number of nodes
#SBATCH --ntasks-per-node=32 # MPI tasks per node
#SBATCH --cpus-per-task=2 # OpenMP threads per MPI task
#SBATCH --mem-per-cpu=1GB
#SBATCH --output=%j.out
#SBATCH --error=%j.err
#SBATCH --time=0:05:00
module load Yambo/5.3.0-IntelMPI-4.1.1-GCC-11.2.0
# Run Yambo calculation
mpirun -np $SLURM_NTASKS yambo < <input.in> > yambo_test.out