Ceci est une ancienne révision du document !
* ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT) .
Version | Compilateur | Interconnexion | chemin d'accès | OS | modèle de configuration |
---|
8.6.3 | openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6 | Infiniband | /applis/PSMN/debian9/software/Local/ABINIT/8.6.3/openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6/bin | Debian 9 | modulefile ABINIT/8.6.3/openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6 |
8.6.3 | openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6-mkl-2017.4 | Infiniband | /applis/PSMN/debian9/software/Local/ABINIT/8.6.3/openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6/bin | Debian 9 | modulefile ABINIT/8.6.3/openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6-mkl-2017.4 |
8.10.3 | openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6-mkl-2017.4 | Infiniband | /applis/PSMN/debian9/software/Local/ABINIT/8.10.3/openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6-mkl-2017.4/bin | Debian 9 | modulefile ABINIT/8.10.3/openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6-mkl-2017.4 |
Pour utiliser les modulefiles, consulter [[documentation:tools:modules|Environment Modules]
qsub parexemple.sh
<code bash parexemple.sh> #!/bin/bash ### shell du job: #$ -S /bin/bash ### nom du job: #$ -N pouet ### files d'attente: #$ -q E5-2670deb64Z ### parallel environnement & nslots #$ -pe mpi16_debian 48 ### charge l'environnement utilisateur pour SGE #$ -cwd ### exporte les variables d'environnement sur les noeuds d'exécution #$ -V
HOMEDIR=$SGE_O_WORKDIR
## charge l'env source /usr/share/modules/init/bash module use /applis/PSMN/Modules module load Base/psmn module load Abinit/7.6.4
HOSTFILE=$TMPDIR/machines
cd $HOMEDIR
mpirun -np $NSLOTS -hostfile $HOSTFILE abinit-mpi < in.file > out.log
<code>