Install Yambo in IRENE machine (TGCC Joliot Curie)

In this page we explain how to configure compile and run Yambo on the IRENE machine on TGCC Joliot Curie. This page referees to the last available version Yambo 5.1.1

Since Yambo needs some libraries, and these libraries cannot be downloaded directly from IRENE, first of all you have to run in your local machine:

git clone git@github.com:yambo-code/yambo.git yambo_gpl
cd yambo_gpl/
git checkout tech-master
./configure
make download
cd ..
tar zcvf yambo_gpl.tgz yambo_gpl

Now you can copy the file yambo_gpl.tbz on the cluster and use it for the compilation. Then you load the following modules:

module load mpi/intelmpi/20.0.4
module load inteloneapi/24.0.0
module load mkl/20.0.0

and then configure Yambo with the command:

./configure FC=ifx F77=ifx CC=icx MPIF77=mpif90 MPICC=mpicc MPIFC=mpif90 --enable-open-mp  --enable-par-linalg --with-scalapack-libs=mkl --with-blacs-libs=mkl --enable-open-mp

and now you can compile with

make core

You can also compile specific project for example

make nl-project

In the shell type these command before submitting the job:

export SELFIE_MSUB=0
export SELFIE_MPRUN=0

then you can submite the job:

ccc_msub job.sh

a typical job file is:

#!/bin/bash
#MSUB -r TEST_yambo
#MSUB -q rome 
#MSUB -n 32
#MSUB -A gen13493
#MSUB -m scratch
#MSUB -T 86400
#MSUB -x
#MSUB -@ your_email@your_istitution.com

OMP_NUM_THREADS=1

module load mpi/intelmpi/20.0.4
module load inteloneapi/24.0.0
module load mkl/20.0.0

ccc_mprun ./yambo -F my_yambo_input.in

N.B. We are working on SLEPC and PETSC configuration with Yambo on IRENE, we will update this page soon.