Partnership Resource Allocations · 2014. 11. 12. · Solver GS : Gauss-Seidel ICCG: Incomplete...
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http://www.gsic.titech.ac.jp/sc14 Industrial Use of TSUBAME2.5 Partnership Resource Allocations A Hybrid Quantum-Classical Simulation study on the Li Diffusion in Li-Graphite Intercalation Compounds The Li diffusion process in the Li-graphite intercalaon compound (Li-GIC) is invesgated by the hybrid quantum (QM)-classical (CL) simulaon. The region that includes the inserted Li and neighboring C atoms is treated with electronic state by the QM calculaon and then embedded into the CL system of graphite described with an empirical interatomic potenal model. A series of the hybrid QM-CL simulaon runs on the dynamics of a Li-ion in the Li-GIC at constant temperature for various values of the averaged inter-layer distance of graphite is performed. We thereby find that the Li diffusivity is suppressed substanally when the inter-layer distance is compressed by a few percent from the equilibrium value. On the other hand, in the equilibrium and stretched cases, the diffusive moon of the Li-ion is composed of ballisc and hopping modes. It is found that the Li-ion exisng around the middle of the upper and lower C-layers diffuses fast. Therefore as a result of trying to control the Li posion between neighboring two layers of graphite using an external electric field, we find that in-plane diffusivity of the Li-ion is enhanced by suitable amplitude and frequency of the electric field perpendicular to the C-layers. N o b u k o O h b a a ， S h u j i O g a t a b ， T a k a h i s a K o u n o c ， R y o j i A s a h i a / a Toyota Central R&D Labs., Inc., b Nagoya Instute of Technology, c Instute for Solid State Physics; The University of Tokyo Fig. 2: The trajectory of the Li ion during 10 ps viewed from z-direction, obtained in the hybrid QM-CL simulation. The four cases of the change of Lz are considered. The initial and final position of the Li ion is depicted by the open arrow and the large red sphere, respectively. The green spheres are the C atoms in the QM region. The black arrows depict the places where the Li ion passes through the places at which two C atoms belonging to different layers assume the same x- y positions. Fig. 9: The valence-electron density on a y- plane in the QM region applied the electric field which amplitude of 0.43 V/Å. The black sphere is the Li ion, while the gray spheres the C atoms. The density less than 0.001 a.u. −3 is omitted. Fig. 1: The side (x − y) view of the total simulation system. The large red and medium green spheres are respectively the Li and C atoms in the QM region. The small blue spheres are the C atoms in the CL region. Numerical simulation of air/water multiphase flows for ceramic sanitary ware design by multiple GPUs We have been developing an in-house CAE air/water two-phase numerical code for various purposes in design and manufacturing of plumbing products such as ceramic sanitary wares. In order to re-produce the complex interfacial flows of air and water with adequate accuracy, large scale computaons are required with reliable numerical model, which is of great challenge. To this end, we have made efforts to improve the numerical schemes and port the code to the GPU plaorms to accelerate the large scale computaons for real-case applicaons. We have implemented large-scale simulaon on the TSUBAME2.0 supercomputer by making effecve use of the GPGPU architecture, and achieved significant improvement in both computaonal performance and simulaon results. A k i o I k e b a t a * S h i n y a Y o s h i d a * F e n g X i a o * * *TOTO LTD., Producon technology center ** Tokyo Ins tute of Technology, Department of energy sciences Figure 10 Real case simulation of sanitary Set by TSUBAME 2.0 supercomputer. Figure 9 Speedup of PCG solver by multi-GPUs. Figure 7 Three dimensional parallel partition. (conceptual rendering) Figure 6 The simulation results of the multiphase flows containing gas, liquid and solid. A Large-scale Simulation on CFD in Construction Industry P h a m V a n P h u c * T s u y o s h i N o z u * H i r o t o s h i K i k u c h i * K a z u k i H i b i * * *Center for Advanced Computaonal Engineering, Shimizu Instute of Technology, **Numerical Flow Design CO., LTD. Fig.4 Computational domain and tsunami run-up in a wide urban area Fig. 5 Tsunami run-up in complex terrain Fig. 6 Tsunami run-up in vicinity 0 2 4 6 2006 2008 2010 2012 Core Perf. Node Perf. Speedup Year Opteron Xeon Westmere Sandybridge 2.4 3.4 2.93 2.9 16 CPU Clock(GHz) Cores/Node 4 12 16 0 2 4 6 8 10 12 GS ICCG GS-AMG ICCG-AMG Speedup (GPU/CPU) Solver GS : Gauss-Seidel ICCG: Incomplete Cholesky Conjugate Gradient AMG: Algebraic MultiGrid Fig.1 Increasing of CPU performance by year in a CFD application Fig.2 Speedup of GPU by CPU core in a pressure Poisson equation of a CFD application 0 32 64 96 128 0 32 64 96 128 10M mesh(SDR) 10M mesh(QDR) 400M mesh(QDR) Speedup by Node Nodes year of 2006 year of 2010 Fig.3 Speedup in different Infiniband networks and number of meshes using in CFD Predicng the performance of computer in a CFD applicaon is an important issue in the praccal fields. In this project, the performance of a single compute node, GPU and compung networks by year have been invesgated. Large-scale simulaon in massively parallel process is necessary to maximize the performance of computer at present. The usefulness of large-scale simulaon are also discussed with example applicaons of using high resoluon grid in order to achieve more accuracy results in comparison with experimental results, or using small grid size to develop a more elaborate numerical model reproducing much more flexible shape of object, and simulaon of a wide urban area considering the effect such as surrounding complex terrain to the target buildings. User types Programs Remarks column Tokyo Tech Students and Professors All students have TSUBAME accounts. Non-Tokyo Tech Users Partnership Resource Allocaons Academic Use/ Industrial Use HPCI/JHPCN Academic Use Supported by MEXT Industrial Users Project for Creaon of Research Plaorms and Sharing of Advanced Research Infrastructure Industrial Use Supported by MEXT Foreign Researchers Internaonal Collaboraon Collaborators with Tokyo Tech Professors Research Collaboraon based on Research Fund or Industrial Contracts The Number of Industrial Projects Menu Publicity Price Remarks Trial Use Open Free Supported by MEXT Pay Use Open $0.40/NodeH Closed $1.60/NodeH Exchange rate is calculated with $1 = ¥100. TSUBAME Services TSUBAME External Use TSUBAME Industrial Use TSUBAME is open to academia and industries. Industrial use started in FY2007. How to Use TSUBAME? TSUBAME Usage Profile Intellectual properties are reserved completely by the users and are not required to be shared with Tokyo Tech. “NodeH” is the unit for pricing. 1 NodeH is equiva- lent to 1 node for 1 hour. For example, if you pay $40, you can use 100 nodes for 1 hour, or 1 node for 100 hours. Each node has 2 Intel Xeon processors (12 cores) and 3 NVIDIA Tesla K20x GPUs, with 56GB Memory. “Publicity: Open” requires company name, divi- sion, purpose to use and the report of result to be published. “Publicity: Closed” only requires company name to be published. All industrial activities in this panel are extracted from TSUBAME e-Science Journal Vol 8. 0 10 20 30 40 50 FY2007 FY2008 FY2009 FY2010 FY2011 FY2012 FY2013 FY2014 Newly Accepted Connuaons Open Closed Trial Use (Fully Subsidized) Pay Use Internal Academia External Academia External Industry 75.63% 20.74% 2011 72.34% 23.45% 2012 62.01% 15.36% 22.63% 2013 58.34% 28.96% 12.69% 2014 * *: As of 2014/09/30 (industrial usage suffered due to increased GPU usage by the academia)
Transcript of Partnership Resource Allocations · 2014. 11. 12. · Solver GS : Gauss-Seidel ICCG: Incomplete...
2-Industrial_Use-2014Industrial Use of TSUBAME2.5 Partnership
Resource Allocations
A Hybrid Quantum-Classical Simulation study on the Li Diffusion in Li-Graphite Intercalation Compounds
The Li diffusion process in the Li-graphite intercalation compound (Li-GIC) is investigated by the hybrid quantum (QM)-classical (CL) simulation. The region that includes the inserted Li and neighboring C atoms is treated with electronic state by the QM calculation and then embedded into the CL system of graphite described with an empirical interatomic potential model. A series of the hybrid QM-CL simulation runs on the dynamics of a Li-ion in the Li-GIC at constant temperature for various values of the averaged inter-layer distance of graphite is performed. We thereby find that the Li diffusivity is suppressed substantially when the inter-layer distance is compressed by a few percent from the equilibrium value. On the other hand, in the equilibrium and stretched cases, the diffusive motion of the Li-ion is composed of ballistic and hopping modes. It is found that the Li-ion existing around the middle of the upper and lower C-layers diffuses fast. Therefore as a result of trying to control the Li position between neighboring two layers of graphite using an external electric field, we find that in-plane diffusivity of the Li-ion is enhanced by suitable amplitude and frequency of the electric field perpendicular to the C-layers.
Nobuko Ohbaa Shuji Ogatab Takahisa Kounoc Ryoji Asahia / aToyota Central R&D Labs., Inc., bNagoya Institute of Technology, cInstitute for Solid State Physics; The University of Tokyo
Fig. 2: The trajectory of the Li ion during 10 ps viewed from z-direction, obtained in the hybrid QM-CL simulation. The four cases of the change of Lz are considered. The initial and final position of the Li ion is depicted by the open arrow and the large red sphere, respectively. The green spheres are the C atoms in the QM region. The black arrows depict the places where the Li ion passes through the places at which two C atoms belonging to different layers assume the same x- y positions.
Fig. 9: The valence-electron density on a y- plane in the QM region applied the electric field which amplitude of 0.43 V/. The black sphere is the Li ion, while the gray spheres the C atoms. The density less than 0.001 a.u.−3 is omitted.
Fig. 1: The side (x − y) view of the total simulation system. The large red and medium green spheres are respectively the Li and C atoms in the QM region. The small blue spheres are the C atoms in the CL region.
Numerical simulation of air/water multiphase flows for ceramic sanitary ware design by multiple GPUs
We have been developing an in-house CAE air/water two-phase numerical code for various purposes in design and manufacturing of plumbing products such as ceramic sanitary wares. In order to re-produce the complex interfacial flows of air and water with adequate accuracy, large scale computations are required with reliable numerical model, which is of great challenge. To this end, we have made efforts to improve the numerical schemes and port the code to the GPU platforms to accelerate the large scale computations for real-case applications. We have implemented large-scale simulation on the TSUBAME2.0 supercomputer by making effective use of the GPGPU architecture, and achieved significant improvement in both computational performance and simulation results.
Akio Ikebata* Shinya Yoshida* Feng Xiao** *TOTO LTD., Production technology center ** Tokyo Institute of Technology, Department of energy sciences
Figure 10 Real case simulation of sanitary Set by TSUBAME 2.0 supercomputer.
Figure 9 Speedup of PCG solver by multi-GPUs.
Figure 7 Three dimensional parallel partition. (conceptual rendering)
Figure 6 The simulation results of the multiphase flows containing gas, liquid and solid.
A Large-scale Simulation on CFD in Construction Industry
Pham Van Phuc* Tsuyoshi Nozu* Hirotoshi Kikuchi* Kazuki Hibi** *Center for Advanced Computational Engineering, Shimizu Institute of Technology, **Numerical Flow Design CO., LTD.
Fig.4 Computational domain and tsunami run-up in a wide urban area
Fig. 5 Tsunami run-up in complex terrain
Fig. 6 Tsunami run-up in vicinity
0
2
4
6
2.4 3.4 2.93 2.9
0
2
4
6
8
10
12
GS : Gauss-Seidel ICCG: Incomplete Cholesky Conjugate Gradient AMG: Algebraic MultiGrid
Fig.1 Increasing of CPU performance by year in a CFD application
Fig.2 Speedup of GPU by CPU core in a pressure Poisson equation of a CFD application
0
32
64
96
128
10M mesh(SDR) 10M mesh(QDR) 400M mesh(QDR)
Sp ee
du p
by N
od e
year of 2006
year of 2010
Fig.3 Speedup in different Infiniband networks and number of meshes using in CFD
Predicting the performance of computer in a CFD application is an important issue in the practical fields. In this project, the performance of a single compute node, GPU and computing networks by year have been investigated. Large-scale simulation in massively parallel process is necessary to maximize the performance of computer at present. The usefulness of large-scale simulation are also discussed with example applications of using high resolution grid in order to achieve more accuracy results in comparison with experimental results, or using small grid size to develop a more elaborate numerical model reproducing much more flexible shape of object, and simulation of a wide urban area considering the effect such as surrounding complex terrain to the target buildings.
User types Programs Remarks column
Tokyo Tech Students and Professors
All students have TSUBAME accounts.
Non-Tokyo Tech Users Partnership Resource Allocations
Academic Use/ Industrial Use
HPCI/JHPCN Academic Use Supported by MEXT
Industrial Users Project for Creation of Research Platforms and Sharing of Advanced Research Infrastructure
Industrial Use Supported by MEXT
Foreign Researchers International Collaboration
Collaboratorswith Tokyo Tech Professors
Trial Use Open Free Supported by MEXT
Pay Use Open $0.40/NodeH
TSUBAME Services
TSUBAME External Use
TSUBAME Industrial Use
TSUBAME is open to academia and industries. Industrial use started in FY2007.
How to Use TSUBAME?TSUBAME Usage Profile
Intellectual properties are reserved completely by the users and are not required to be shared with Tokyo Tech. “NodeH” is the unit for pricing. 1 NodeH is equiva- lent to 1 node for 1 hour.
For example, if you pay $40, you can use 100 nodes for 1 hour, or 1 node for 100 hours.
Each node has 2 Intel Xeon processors (12 cores) and 3 NVIDIA Tesla K20x GPUs, with 56GB Memory. “Publicity: Open” requires company name, divi- sion, purpose to use and the report of result to be published. “Publicity: Closed” only requires company name to be published.
All industrial activities in this panel are extracted from TSUBAME e-Science Journal Vol 8.
0
10
20
30
40
50
Newly Accepted Continuations Open Closed
Trial Use (Fully Subsidized) Pay Use
Internal Academia
External Academia
External Industry
*: As of 2014/09/30
A Hybrid Quantum-Classical Simulation study on the Li Diffusion in Li-Graphite Intercalation Compounds
The Li diffusion process in the Li-graphite intercalation compound (Li-GIC) is investigated by the hybrid quantum (QM)-classical (CL) simulation. The region that includes the inserted Li and neighboring C atoms is treated with electronic state by the QM calculation and then embedded into the CL system of graphite described with an empirical interatomic potential model. A series of the hybrid QM-CL simulation runs on the dynamics of a Li-ion in the Li-GIC at constant temperature for various values of the averaged inter-layer distance of graphite is performed. We thereby find that the Li diffusivity is suppressed substantially when the inter-layer distance is compressed by a few percent from the equilibrium value. On the other hand, in the equilibrium and stretched cases, the diffusive motion of the Li-ion is composed of ballistic and hopping modes. It is found that the Li-ion existing around the middle of the upper and lower C-layers diffuses fast. Therefore as a result of trying to control the Li position between neighboring two layers of graphite using an external electric field, we find that in-plane diffusivity of the Li-ion is enhanced by suitable amplitude and frequency of the electric field perpendicular to the C-layers.
Nobuko Ohbaa Shuji Ogatab Takahisa Kounoc Ryoji Asahia / aToyota Central R&D Labs., Inc., bNagoya Institute of Technology, cInstitute for Solid State Physics; The University of Tokyo
Fig. 2: The trajectory of the Li ion during 10 ps viewed from z-direction, obtained in the hybrid QM-CL simulation. The four cases of the change of Lz are considered. The initial and final position of the Li ion is depicted by the open arrow and the large red sphere, respectively. The green spheres are the C atoms in the QM region. The black arrows depict the places where the Li ion passes through the places at which two C atoms belonging to different layers assume the same x- y positions.
Fig. 9: The valence-electron density on a y- plane in the QM region applied the electric field which amplitude of 0.43 V/. The black sphere is the Li ion, while the gray spheres the C atoms. The density less than 0.001 a.u.−3 is omitted.
Fig. 1: The side (x − y) view of the total simulation system. The large red and medium green spheres are respectively the Li and C atoms in the QM region. The small blue spheres are the C atoms in the CL region.
Numerical simulation of air/water multiphase flows for ceramic sanitary ware design by multiple GPUs
We have been developing an in-house CAE air/water two-phase numerical code for various purposes in design and manufacturing of plumbing products such as ceramic sanitary wares. In order to re-produce the complex interfacial flows of air and water with adequate accuracy, large scale computations are required with reliable numerical model, which is of great challenge. To this end, we have made efforts to improve the numerical schemes and port the code to the GPU platforms to accelerate the large scale computations for real-case applications. We have implemented large-scale simulation on the TSUBAME2.0 supercomputer by making effective use of the GPGPU architecture, and achieved significant improvement in both computational performance and simulation results.
Akio Ikebata* Shinya Yoshida* Feng Xiao** *TOTO LTD., Production technology center ** Tokyo Institute of Technology, Department of energy sciences
Figure 10 Real case simulation of sanitary Set by TSUBAME 2.0 supercomputer.
Figure 9 Speedup of PCG solver by multi-GPUs.
Figure 7 Three dimensional parallel partition. (conceptual rendering)
Figure 6 The simulation results of the multiphase flows containing gas, liquid and solid.
A Large-scale Simulation on CFD in Construction Industry
Pham Van Phuc* Tsuyoshi Nozu* Hirotoshi Kikuchi* Kazuki Hibi** *Center for Advanced Computational Engineering, Shimizu Institute of Technology, **Numerical Flow Design CO., LTD.
Fig.4 Computational domain and tsunami run-up in a wide urban area
Fig. 5 Tsunami run-up in complex terrain
Fig. 6 Tsunami run-up in vicinity
0
2
4
6
2.4 3.4 2.93 2.9
0
2
4
6
8
10
12
GS : Gauss-Seidel ICCG: Incomplete Cholesky Conjugate Gradient AMG: Algebraic MultiGrid
Fig.1 Increasing of CPU performance by year in a CFD application
Fig.2 Speedup of GPU by CPU core in a pressure Poisson equation of a CFD application
0
32
64
96
128
10M mesh(SDR) 10M mesh(QDR) 400M mesh(QDR)
Sp ee
du p
by N
od e
year of 2006
year of 2010
Fig.3 Speedup in different Infiniband networks and number of meshes using in CFD
Predicting the performance of computer in a CFD application is an important issue in the practical fields. In this project, the performance of a single compute node, GPU and computing networks by year have been investigated. Large-scale simulation in massively parallel process is necessary to maximize the performance of computer at present. The usefulness of large-scale simulation are also discussed with example applications of using high resolution grid in order to achieve more accuracy results in comparison with experimental results, or using small grid size to develop a more elaborate numerical model reproducing much more flexible shape of object, and simulation of a wide urban area considering the effect such as surrounding complex terrain to the target buildings.
User types Programs Remarks column
Tokyo Tech Students and Professors
All students have TSUBAME accounts.
Non-Tokyo Tech Users Partnership Resource Allocations
Academic Use/ Industrial Use
HPCI/JHPCN Academic Use Supported by MEXT
Industrial Users Project for Creation of Research Platforms and Sharing of Advanced Research Infrastructure
Industrial Use Supported by MEXT
Foreign Researchers International Collaboration
Collaboratorswith Tokyo Tech Professors
Trial Use Open Free Supported by MEXT
Pay Use Open $0.40/NodeH
TSUBAME Services
TSUBAME External Use
TSUBAME Industrial Use
TSUBAME is open to academia and industries. Industrial use started in FY2007.
How to Use TSUBAME?TSUBAME Usage Profile
Intellectual properties are reserved completely by the users and are not required to be shared with Tokyo Tech. “NodeH” is the unit for pricing. 1 NodeH is equiva- lent to 1 node for 1 hour.
For example, if you pay $40, you can use 100 nodes for 1 hour, or 1 node for 100 hours.
Each node has 2 Intel Xeon processors (12 cores) and 3 NVIDIA Tesla K20x GPUs, with 56GB Memory. “Publicity: Open” requires company name, divi- sion, purpose to use and the report of result to be published. “Publicity: Closed” only requires company name to be published.
All industrial activities in this panel are extracted from TSUBAME e-Science Journal Vol 8.
0
10
20
30
40
50
Newly Accepted Continuations Open Closed
Trial Use (Fully Subsidized) Pay Use
Internal Academia
External Academia
External Industry
*: As of 2014/09/30
