1. The ABINIT Application
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
The ABINIT Application
LAGOUN Brahim UNIV LAGHOUAT- ALGERIA

2. Problem and perspective
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
DFT theory
ABINIT code
Problem and perspective

3. Density Functional Theory (K-H-S)
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
Density Functional Theory (K-H-S)
H Ψ = E Ψ
ρ=| Ψ|2

4. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

5. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

6. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

7. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

8. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

9. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

10. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

11. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

12. elastic properties Cij Sij piézoelectric properties dij
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
elastic properties Cij Sij
piézoelectric properties dij
polarisation Pi
electroptic properties rij .

13. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014

14. MPI parallelisation (k-point,bands,FFT) DFPT implémentation
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
The ABINIT code
open source
F90
MPI parallelisation (k-point,bands,FFT)
DFPT implémentation

15. the pseudopotentiels files .files the output files
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
The ABINIT files
.in
the pseudopotentiels files
.files
the output files

16. An EXAMPLE of an INPUT file
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
An EXAMPLE of an INPUT file
acell #The lenght of the unit cell (Bohr)
ntypat #There are only one type of atom
znucl #The atomic number of atoms (H)
natom # There are two atoms
typat # They both are of type 1, that is, Hydrogen
xcart # The location of the atoms
# The cartesian coordinates of atom 1, in Bohr
ecut # The size of the PW basis
nkpt #The number of the k-point where we do calc
nstep # Maximal number of SCF cycles
toldfe 1.0d-6 #The convergence criterion

17. An EXAMPLE of an .files file
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
An EXAMPLE of an .files file
file.in
file.out
filei
fileo
file
01h.pspgth

18. mpiexec -np num_of_proc abinit<file.files
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
mpiexec -np num_of_proc abinit<file.files
.Version of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu4.7 computer) .
etotal E+00

19. ABINIT in DZ eScience GRID
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
ABINIT in DZ eScience GRID

20. The .jdl file JobType = "Normal"; CpuNumber = 16;
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
The .jdl file
JobType = "Normal";
CpuNumber = 16;
StdOutput = "file.out";
StdError = "file.err";
InputSandbox={"scriptMPI.sh","file.in","01h.pspgth","file.files"};
OutputSandbox = {"file.out","file.err"}

21. The .sh script #!/bin/bash
CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE
The .sh script
#!/bin/bash
ABINIT_DIR=/opt/exp_soft/dzgrid/abinit/install/abinit-6.8.2_mpi/
ABINIT=${ABINIT_DIR}/bin/abinit
MP_AB=/opt/exp_soft/dzgrid/abinit/install/openmpi-1.4.3_gcc-4.4.5/bin
export ABINIT
export MP_AB
export LD_LIBRARY_PATH=/opt/exp_soft/dzgrid/abinit/install/openmpi-1.4.3_gcc-4.4.5/lib
echo "Starting run at: `date`"
#${ABINIT} <opti.files
/opt/exp_soft/dzgrid/abinit/install/openmpi-1.4.3_gcc-4.4.5/bin/mpiexec -np 16 ${ABINIT} <opti.files
echo "Job finished at: `date`"

22. CHAIN-REDS School for Application Porting to Science Gateways CATANIA-ITALIE 09-20.06.2014
THANK YOU