* 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) .

Pour utiliser les modulefiles, consulter [[documentation:tools:modules|Environment Modules]

• http://www.abinit.org

qsub parexemple.sh

parexemple.sh

#!/bin/bash
#$ -S /bin/bash
#
#$ -N Test_13_5000K_snps3000 # Job name#### For testing
#$ -q E5_test
#$ -pe test_debian 32
#
### charger l'environnement utilisateur pour SGE
#$ -cwd
### exporter les variables d'environnement sur tous les noeuds d'execution
#$ -V
### mails en debut et fin d'execution
#$ -m be
HOSTFILE=${TMPDIR}/machines
cd ${SGE_O_WORKDIR}
#
### configurer l'environnement
module purge
module load ABINIT/8.6.3/openmpi-3.0.0-gcc-7.2.0-fftw-3.3.6-mkl-2017.4 
PREFIX="/applis/PSMN/debian9/software/Compiler/GCC/7.2.0/OpenMPI/3.0.0"
MPIRUN="${PREFIX}/bin/mpirun"
#
$MPIRUN -v -x LD_LIBRARY_PATH -hostfile ${HOSTFILE} -np ${NSLOTS} abinit < a13_5000K_snps3000.files > a13_5000K_snps3000.log
# fin