1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska...
-
Upload
morris-cannon -
Category
Documents
-
view
217 -
download
0
Transcript of 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska...
![Page 1: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/1.jpg)
1
Simulation of complex structuresusing massive parallel processing
Peter Ballo and Eva VitkovskaSlovak University of Technology
![Page 2: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/2.jpg)
2
Our aim: is to simulate and optimize complex structures
![Page 3: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/3.jpg)
3
Our experiences in the past:
Grain boundary simulation
BALLO, P., KIOUSSIS, N., LU, G.Materials Research Society Proceedings, Vol.634. : MRS, 2001, s. B3.14.1-7.Boston. USA, 27.11.-1.12.2000. BALLO, P., KIOUSSIS, M., LU, G. Phys. Rev. B, 64, 024104 (2001).
BALLO, P., SLUGEN, V. Phys. Rev. B, 65, 012107 (2002).
BALLO, P., SLUGEN, V. Computational Materials Science, 33, 491 (2005).
BALLO, P., DEGMOVÁ, J., SLUGEN, V.:Phys. Rev. B, 72, 064118 (2005).
BALLO, P., HARMATHA, L. Phys. Rev. B, 68,153201 (2003).
P.Ballo, D. Donoval, and L.Harmatha, IWCE 11, Vienna 2006
Electronic structure of defect in silicon
![Page 4: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/4.jpg)
4
What we need before we begin
![Page 5: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/5.jpg)
5
1. Well formulated problem -Size-Shape-Material-Surface/grain boundary-Temperature
2. Well chosen approximation -Structure-Interaction-Dynamics
3. Numerical technique -Molecular dynamics-Simulated annealing-Genetic algorithm-ab initio technique
![Page 6: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/6.jpg)
6
what we have improved
![Page 7: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/7.jpg)
7
GB
[210]
<110>
More complex structures
From simple and ideal structures
To large and more realistic structures
Benefit: The possibility to describe more realistic structures
![Page 8: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/8.jpg)
8
New kind of interaction between atoms
From simple empirical interaction To more complex ab initio interaction
Benefit: ab initio interaction enables to describe new effect in the structure
![Page 9: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/9.jpg)
9
-15 -10 -5 0 5 10 15
1.0
1.5
2.0
2.5
5 Grain Boundary - BCC iron Magnetic moment
Ma
gn
etic
mo
me
nt (
Bo
hr
ma
gn
eto
n)
Distance from GB (A)
New effects on surfaces or grain boundaries
![Page 10: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/10.jpg)
10
From simulated annealing To genetic algorithm
Numerical methodology
Profit: genetic algorithm is more efficient for large systems and gives benefit as parallel
![Page 11: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/11.jpg)
11
New computational facilities
From small and inefficient systemGigabit internal network
To large and efficient systemInfinity internal network
Benefit: New kinds of parallel computationWe are going to increase the number of CPUs up to several hundreds
![Page 12: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/12.jpg)
12
Parallel Genetic Algorithm Structure Optimization Simulator
A new kind of massive parallel structure optimization simulator based on Genetic Algorithm
PAGASOSPAGASOS
We are working on
![Page 13: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/13.jpg)
13
Multi Scale Modeling on reactor steels
application for project ALEGRO (a Gas-Cooled Fast Reactor Demonstrator)
[210]
<110>
MPS
Massive Parallel System
PAGASOS
PAGASOS
[210]
<110>
LAMMPS
Magnetic properties – MFM (Magnetic Force Microscopy)
Magneto – structural properties – Barkhausen Noise
Structure Optimization – input for post computing
Simulation and Verification of PAS
An application ...
Output from post computing
![Page 14: 1 Simulation of complex structures using massive parallel processing Peter Ballo and Eva Vitkovska Slovak University of Technology Bratislava peter.ballo@stuba.sk.](https://reader035.fdocuments.us/reader035/viewer/2022062520/56649f1b5503460f94c30777/html5/thumbnails/14.jpg)
14
PAGASOSPAGASOS
LAMMPS
Barkhausen Noise noise in the magnetic output of a ferromagnetwhen the magnetizing force applied to it is change
Parallel Genetic Algorithm Structure Optimization Simulator
is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
a package whose based on Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.
PAS The electron–positron annihilation process is the physical phenomenon relied on positron annihilation spectroscopy. It is also used as a method of measuring the Fermi surface, band structure and defects in metals.