HPC in Physics: Condensed Matter Physics

HPC in Physics:
Condensed Matter Physics
Junqi Yin, Ph.D.
UTK, seminar series on HPC, Oct. 15, 2013
Outline
 Why HPC
 Numerical methods VS Simulations
 Molecular Dynamics VS Monte Carlo Method
 Case study: WL-LSMS code
 Summary
2
HPC in Physics
Simulation
David P. Landau and Kurt Binder,
“A guide to Monte Carlo Simulations
In Statistical Physics”
Nature
Theory
Experiment
Schematic view of the relationship between theory, experiment, and
computer simulation.
3
HPC in Physics
Why HPC ?
Water density of state
2150
2600 ≈ 4.15x10180
Junqi Yin and D. P. Landau, J. Chem. Phys. 134, 074501 (2011);
Comp. Phys. Comm. 183, 1568(2012)
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𝐻=
𝑖
𝑃2 𝑖
+
2𝑚
𝐻=
𝑉(|𝑟𝑖 − 𝑟𝑗 |)
𝑖≠𝑗
𝑖≠𝑗
𝜔(𝐻 → 𝐻` ) =
𝑟 𝑡 + ∆𝑡 = 2𝑟 𝑡 − 𝑟 𝑡 − ∆𝑡
+ 𝑎 𝑡 ∆𝑡 2 + 𝑂(∆𝑡 4 )
𝑎=−
𝛻𝑉
𝑚
𝑣→𝑣
𝑉(|𝑟𝑖 − 𝑟𝑗 |)
3𝑁 − 4 𝑇
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(𝐻 ` −𝐻)
− 𝑘 𝑇
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𝑚𝑖𝑛[1, 𝑒
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Metropolis algorithm
256 Argon particles in a box
Popular Codes
MD: NAMD, LAMMPS, VASP, etc
MC: HMC, Towhee, etc
For more information: http://www.nics.utk.edu/computing-resources/kraken/software
6
HPC in Physics
Case study: WL-LSMS code
Application: To study magnetic properties of alloy at finite temperature
Thermodynamics
WL (Master node), Monte Carlo
First principle
calculation
LSMS (worker nodes),
Sovle Kohn-Sham eq.
Code performance:
1.836 Petaflop/s on
223,232 cpu cores
(Cray XT5)
M. Eisenbach et al, Supercomputing (2009)
7
HPC in Physics
Case study: WL-LSMS code
M. Eisenbach, etc, SC09
8
Iron specific heat
J. Yin, M. Eisenbach, D.M. Nicolson, and A. Rusanu, Phys.Rev. B 86 214423(2012)
9
HPC in Physics
Summary
 Scale of problem in CMP requires HPC
 Two types of approach: Numerical method and
Simulations
 Most popular simulational methods: Molecular
Dynamics and Monte Carlo simulation
 Still, a lot of work to do…
10
HPC in Physics

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