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:

wget https://github.com/yambo-code/yambo/archive/refs/tags/5.1.1.tar.gz -O yambo-5.1.1.tar.gz

tar zxvf yambo-5.1.1.tar.gz
cd yambo-5.1.1
git clone https://github.com/yambo-code/yambo-libraries.git lib/yambo
./configure
make download # this command download all the libs in the directory lib/archive

cd .. tar zxvf yambo_with_libs.tgz yambo Now you can copy the file yambo_with_libs.tgz on the cluster and use it for the compilation.

Then you load the following modules:

module load hdf5/1.8.20
module load blas/mkl/20.0.0
module load netcdf-c/4.6.0
module load netcdf-fortran/4.4.4

and then configure Yambo with the command:

./configure FC=ifort F77=ifort CC=icc MPIF77=mpif90 MPICC=mpicc MPIFC=mpif90 --enable-par-linalg \
--enable-open-mp --with-scalapack-libs=mkl --with-blacs-libs=mkl \
--with-netcdf-includedir=${NETCDF_INCDIR}  --with-netcdf-libs="${NETCDF_LDFLAGS}" \
--with-netcdff-includedir=${NETCDFFORTRAN_INCDIR}  --with-netcdff-libs="${NETCDFFORTRAN_LDFLAGS}"

and now you can compile with

make core

In order to run Yambo you have to disable the profile on the IRENE machine, that for some unknown reason creates problem with Yambo. 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 hdf5/1.8.20
module load blas/mkl/20.0.0
module load netcdf-c/4.6.0
module load netcdf-fortran/4.4.4

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.