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Multiscale Modelling and Simulation, 14th International Workshop
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International Conference on Computational Science, ICCS 2017, 12-14 June 2017, Zurich, Switzerland
Multiscale Modelling and Simulation, 14th International Multiscale Modelling and Simulation, 14th International Workshop Multiscale Modelling and Simulation, 14th International Workshop Derek Groen1 , Bartosz Bosak2 , Valeria Krzhizhanovskaya3,4 , Alfons Hoekstra3 , Workshop 5 and2Petros Koumoutsakos Derek Groen11 , Bartosz Bosak , Valeria Krzhizhanovskaya3,4 , Alfons Hoekstra33 , 2 3,4 5 Derek Groen , Bartosz Bosak , Valeria Krzhizhanovskaya , Alfons Hoekstra , 1 and Petros Koumoutsakos Brunel University London Uxbridge, United Kingdom [email protected] Petros Koumoutsakos5 2 2 2
1 Brunel University London Uxbridge,Center, UnitedPoznan, Kingdom Poznan Supercomputing and Networking Poland. 1 Brunel University London Uxbridge, United Kingdom [email protected] 3 University of Amsterdam, Amsterdam, The Netherlands. [email protected] Poznan Supercomputing and Networking Center, Poznan, Poland. 4 ITMO University, Saint Petersburg, Russia. 3 Poznan Supercomputing and Networking Center, Poznan, Poland. University of Amsterdam, Amsterdam, The Netherlands. 5 ETH Zrich, Switzerland. 3 4 University of Amsterdam, Amsterdam, TheRussia. Netherlands. ITMO University, Saint Petersburg, 4 5 ITMO University, Saint Petersburg, Russia. ETH Zrich, Switzerland. 5 ETH Zrich, Switzerland.
Abstract Multiscale Modelling and Simulation (MMS) is a cornerstone in today’s research in computaAbstract tional science. Simulations containing multiple models, with each model operating at a different Abstract Multiscale Modelling and Simulation (MMS) is a cornerstone in today’s research in computatemporal orModelling spatial scale, a challenging setting frequently require innovative Multiscale andare Simulation a that cornerstone in model today’soperating research at inapproaches tional science. Simulations containing (MMS) multipleismodels, with each acomputadifferent in areas such as scale bridging, code deployment, error quantification, and scientific tional science. Simulations containing multiple models, with each model a analysis. different temporal or spatial scale, are a challenging setting that frequently requireoperating innovativeatapproaches The aim or of spatial the MMS workshop is to encourage and frequently consolidaterequire the progress in approaches this multitemporal scale, are a challenging setting that innovative in areas such as scale bridging, code deployment, error quantification, and scientific analysis. disciplinary research both in thedeployment, areas of theerror scientific applications the underlying in areas as MMS scalefield, bridging, quantification, andand scientific analysis. The aim such of the workshopcode is to encourage and consolidate the progress in this multiinfrastructures that enable these applications. Here we briefly introduce the scope the multiworkThe aim of research the MMSfield, workshop to encourage and consolidate the progress inofthis disciplinary both inis the areas of the scientific applications and the underlying shop and highlight some of the key aspects of this year’s submissions. disciplinary research field, these both in the areas ofHere the we scientific theofunderlying infrastructures that enable applications. briefly applications introduce theand scope the workinfrastructures that enable these applications. Hereyear’s we briefly introduce the scope of the workKeywords: modelling,simulation,multiscale,multiphysics,coupling © 2017and Thehighlight Authors. Published Elsevier B.V. shop some ofby the key aspects of this submissions. Peer-review under responsibility the key scientific committee of the International Conference on Computational Science shop and highlight some ofofthe aspects of this year’s submissions. Keywords: modelling,simulation,multiscale,multiphysics,coupling Keywords: modelling,simulation,multiscale,multiphysics,coupling
1 Introduction to the workshop 1 Introduction the workshop Modelling and simulation ofto multiscale systems constitutes a grand challenge in computational 1 Introduction to the workshop science, and is widely applied in fields ranging from the physical sciences and engineering to the Modelling and simulation of multiscale systems constitutes a grand challenge in computational life science and and simulation the socio-economic domain. Mostconstitutes of the real-life systems encompass interactions Modelling of multiscale systems a grand challenge in computational science, and is widely applied in fields ranging from the physical sciences and engineering to the within and between a wide range of space and time scales, and/or on many separate levels science, andand is widely applied in fields ranging from sciencesencompass and engineering to the life science the socio-economic domain. Most of the physical real-life systems interactions of organization. They require the development of sophisticated models and computational life science and the socio-economic domain. Most of the real-life systems encompass interactions within and between a wide range of space and time scales, and/or on many separate levels techniques accurately simulate the space diversity complexity of multiscale problems, and to within and to between a wide range andand time scales, and/or on many levels of organization. They require theofdevelopment of sophisticated models and separate computational effectively capture the wide range of relevant phenomena within these simulations. of organization. They require thethedevelopment of complexity sophisticated models and computational techniques to accurately simulate diversity and of multiscale problems, and to Additionally, these multiscale models frequently need large scale computing capabilities techniques to accurately simulate the diversity and complexity of multiscale problems, and as to effectively capture the wide range of relevant phenomena within these simulations. well as dedicated software and services that enable the exploitation of existing and evolving effectively capture the wide range of relevant phenomena within these simulations. Additionally, these multiscale models frequently need large scale computing capabilities as computational ecosystems. Through this frequently workshop we aim to scale provide a forum for multiscale multiscale models large computing as wellAdditionally, as dedicatedthese software and services that enable need the exploitation of existingcapabilities and evolving application modellers, framework developers and experts from the distributed infrastructure well as dedicated software and services that enable the exploitation of existing and evolving computational ecosystems. Through this workshop we aim to provide a forum for multiscale computational ecosystems. Through this workshop we aimfrom to provide a forum infrastructure for multiscale application modellers, framework developers and experts the distributed 1 application modellers, framework developers and experts from the distributed infrastructure 1877-0509 © 2017 The Authors. Published by Elsevier B.V. Peer-review under responsibility of the scientific committee of the International Conference on Computational Science 10.1016/j.procs.2017.05.275
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Derek Groen et al. / Procedia Computer Science 108C (2017) 1811–1812
1812
Multiscale Modelling and Simulation, 14th International Workshop
Groen et al.
communities to identify and discuss challenges in, and possible solutions for, modelling and simulating multiscale systems, as well as their execution on advanced computational resources and their validation against experimental data. The series of workshops devoted to multiscale modelling and simulation is organized annualy from 2002 [1][2]. This year’s edition attracted 14 accepted presentations, including one poster presentation. The discussed topics cover a range of application domains as well as cross-disciplinary research on multiscale simulation. The workshop will contain the presentations about theoretical, general concepts of the multiscale computing and those focused on specific use-cases and describing real-life applications of multiscale modelling and simulation. The theoretically-oriented presentations will include talks about reusable multiscale computing patterns, dynamic load balancing for heterogeneous hardware infrastructure, a multiscale approach to parabolic equations derivation, and a demonstration on performance monitoring of multiscale applications. Our second segment will contain talks about specific use-cases in biology and medicine science. It will include presentations about personalized anti-tumor therapy, simulation of intimal hyperplasia with gene dynamics, modelling aortic-valve with stenosis, multiscale modelling systems medicine and the simulations of embryonic branching morphogenesis. The third segment will focus on engineering, physics and multifactorial optimization problems. In this context the following works will be described: a new strategy to model energetic material deformation with help of surrogate evaluations, the numerical evaluation of local curvature for diffuse interface models of microstructure evolution, the investigation of stability and aggregation phenomena for the silica materials, multiscale modeling of problems in astrophysics with the AMUSE framework, and multiscale modelling of surgical flow in operating rooms. Given the nature of the workshop, we look forward to lively discussions as communities from different disciplines will have the opportunity meet and to exchange ideas on general-purpose approaches from different angles. We hope that workshop will help participants to get familiar with the latest multiscale modelling, simulation and computing advances from other fields, and provide new inspiration for their own efforts. With representation from leading institutions across three continents, the 14th edition of Multiscale Modelling and Simulation Workshop is indeed at the forefront of computational science. Acknowledgments We are grateful to all the members of the Programme Committee for their help and support in reviewing the submissions of this year’s workshop. This includes D. Coster, W. Funika, Y. Gorbachev, V. Jancauskas, J. Jaro, S. MacLachlan, R. Melnik, L. Mountrakis, T. Piontek, S. Portegies Zwart, A. Revell, F. X. Roux, K. Rycerz, U. Schiller, J. Suter, S. Zasada.
References [1] Derek Groen, Valeria Krzhizhanovskaya, Bartosz Bosak, Timothy Scheibe, and Alfons Hoekstra. Multiscale modelling and simulation, 13th international workshop. Procedia Computer Science, 80:1242 – 1243, 2016. [2] V.V. Krzhizhanovskaya, D. Groen, B. Bozak, and A.G. Hoekstra. Multiscale modelling and simulation workshop:12 years of inspiration. Procedia Computer Science, 51:1082 – 1087, 2015.
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ScienceDirect This space reserved for the header, do not use it ProcediaisComputer Science 108CProcedia (2017) 1811–1812 This space is reserved for the Procedia header, do not use it This space is reserved for the Procedia header, do not use it
International Conference on Computational Science, ICCS 2017, 12-14 June 2017, Zurich, Switzerland
Multiscale Modelling and Simulation, 14th International Multiscale Modelling and Simulation, 14th International Workshop Multiscale Modelling and Simulation, 14th International Workshop Derek Groen1 , Bartosz Bosak2 , Valeria Krzhizhanovskaya3,4 , Alfons Hoekstra3 , Workshop 5 and2Petros Koumoutsakos Derek Groen11 , Bartosz Bosak , Valeria Krzhizhanovskaya3,4 , Alfons Hoekstra33 , 2 3,4 5 Derek Groen , Bartosz Bosak , Valeria Krzhizhanovskaya , Alfons Hoekstra , 1 and Petros Koumoutsakos Brunel University London Uxbridge, United Kingdom [email protected] Petros Koumoutsakos5 2 2 2
1 Brunel University London Uxbridge,Center, UnitedPoznan, Kingdom Poznan Supercomputing and Networking Poland. 1 Brunel University London Uxbridge, United Kingdom [email protected] 3 University of Amsterdam, Amsterdam, The Netherlands. [email protected] Poznan Supercomputing and Networking Center, Poznan, Poland. 4 ITMO University, Saint Petersburg, Russia. 3 Poznan Supercomputing and Networking Center, Poznan, Poland. University of Amsterdam, Amsterdam, The Netherlands. 5 ETH Zrich, Switzerland. 3 4 University of Amsterdam, Amsterdam, TheRussia. Netherlands. ITMO University, Saint Petersburg, 4 5 ITMO University, Saint Petersburg, Russia. ETH Zrich, Switzerland. 5 ETH Zrich, Switzerland.
Abstract Multiscale Modelling and Simulation (MMS) is a cornerstone in today’s research in computaAbstract tional science. Simulations containing multiple models, with each model operating at a different Abstract Multiscale Modelling and Simulation (MMS) is a cornerstone in today’s research in computatemporal orModelling spatial scale, a challenging setting frequently require innovative Multiscale andare Simulation a that cornerstone in model today’soperating research at inapproaches tional science. Simulations containing (MMS) multipleismodels, with each acomputadifferent in areas such as scale bridging, code deployment, error quantification, and scientific tional science. Simulations containing multiple models, with each model a analysis. different temporal or spatial scale, are a challenging setting that frequently requireoperating innovativeatapproaches The aim or of spatial the MMS workshop is to encourage and frequently consolidaterequire the progress in approaches this multitemporal scale, are a challenging setting that innovative in areas such as scale bridging, code deployment, error quantification, and scientific analysis. disciplinary research both in thedeployment, areas of theerror scientific applications the underlying in areas as MMS scalefield, bridging, quantification, andand scientific analysis. The aim such of the workshopcode is to encourage and consolidate the progress in this multiinfrastructures that enable these applications. Here we briefly introduce the scope the multiworkThe aim of research the MMSfield, workshop to encourage and consolidate the progress inofthis disciplinary both inis the areas of the scientific applications and the underlying shop and highlight some of the key aspects of this year’s submissions. disciplinary research field, these both in the areas ofHere the we scientific theofunderlying infrastructures that enable applications. briefly applications introduce theand scope the workinfrastructures that enable these applications. Hereyear’s we briefly introduce the scope of the workKeywords: modelling,simulation,multiscale,multiphysics,coupling © 2017and Thehighlight Authors. Published Elsevier B.V. shop some ofby the key aspects of this submissions. Peer-review under responsibility the key scientific committee of the International Conference on Computational Science shop and highlight some ofofthe aspects of this year’s submissions. Keywords: modelling,simulation,multiscale,multiphysics,coupling Keywords: modelling,simulation,multiscale,multiphysics,coupling
1 Introduction to the workshop 1 Introduction the workshop Modelling and simulation ofto multiscale systems constitutes a grand challenge in computational 1 Introduction to the workshop science, and is widely applied in fields ranging from the physical sciences and engineering to the Modelling and simulation of multiscale systems constitutes a grand challenge in computational life science and and simulation the socio-economic domain. Mostconstitutes of the real-life systems encompass interactions Modelling of multiscale systems a grand challenge in computational science, and is widely applied in fields ranging from the physical sciences and engineering to the within and between a wide range of space and time scales, and/or on many separate levels science, andand is widely applied in fields ranging from sciencesencompass and engineering to the life science the socio-economic domain. Most of the physical real-life systems interactions of organization. They require the development of sophisticated models and computational life science and the socio-economic domain. Most of the real-life systems encompass interactions within and between a wide range of space and time scales, and/or on many separate levels techniques accurately simulate the space diversity complexity of multiscale problems, and to within and to between a wide range andand time scales, and/or on many levels of organization. They require theofdevelopment of sophisticated models and separate computational effectively capture the wide range of relevant phenomena within these simulations. of organization. They require thethedevelopment of complexity sophisticated models and computational techniques to accurately simulate diversity and of multiscale problems, and to Additionally, these multiscale models frequently need large scale computing capabilities techniques to accurately simulate the diversity and complexity of multiscale problems, and as to effectively capture the wide range of relevant phenomena within these simulations. well as dedicated software and services that enable the exploitation of existing and evolving effectively capture the wide range of relevant phenomena within these simulations. Additionally, these multiscale models frequently need large scale computing capabilities as computational ecosystems. Through this frequently workshop we aim to scale provide a forum for multiscale multiscale models large computing as wellAdditionally, as dedicatedthese software and services that enable need the exploitation of existingcapabilities and evolving application modellers, framework developers and experts from the distributed infrastructure well as dedicated software and services that enable the exploitation of existing and evolving computational ecosystems. Through this workshop we aim to provide a forum for multiscale computational ecosystems. Through this workshop we aimfrom to provide a forum infrastructure for multiscale application modellers, framework developers and experts the distributed 1 application modellers, framework developers and experts from the distributed infrastructure 1877-0509 © 2017 The Authors. Published by Elsevier B.V. Peer-review under responsibility of the scientific committee of the International Conference on Computational Science 10.1016/j.procs.2017.05.275
1 1
Derek Groen et al. / Procedia Computer Science 108C (2017) 1811–1812
1812
Multiscale Modelling and Simulation, 14th International Workshop
Groen et al.
communities to identify and discuss challenges in, and possible solutions for, modelling and simulating multiscale systems, as well as their execution on advanced computational resources and their validation against experimental data. The series of workshops devoted to multiscale modelling and simulation is organized annualy from 2002 [1][2]. This year’s edition attracted 14 accepted presentations, including one poster presentation. The discussed topics cover a range of application domains as well as cross-disciplinary research on multiscale simulation. The workshop will contain the presentations about theoretical, general concepts of the multiscale computing and those focused on specific use-cases and describing real-life applications of multiscale modelling and simulation. The theoretically-oriented presentations will include talks about reusable multiscale computing patterns, dynamic load balancing for heterogeneous hardware infrastructure, a multiscale approach to parabolic equations derivation, and a demonstration on performance monitoring of multiscale applications. Our second segment will contain talks about specific use-cases in biology and medicine science. It will include presentations about personalized anti-tumor therapy, simulation of intimal hyperplasia with gene dynamics, modelling aortic-valve with stenosis, multiscale modelling systems medicine and the simulations of embryonic branching morphogenesis. The third segment will focus on engineering, physics and multifactorial optimization problems. In this context the following works will be described: a new strategy to model energetic material deformation with help of surrogate evaluations, the numerical evaluation of local curvature for diffuse interface models of microstructure evolution, the investigation of stability and aggregation phenomena for the silica materials, multiscale modeling of problems in astrophysics with the AMUSE framework, and multiscale modelling of surgical flow in operating rooms. Given the nature of the workshop, we look forward to lively discussions as communities from different disciplines will have the opportunity meet and to exchange ideas on general-purpose approaches from different angles. We hope that workshop will help participants to get familiar with the latest multiscale modelling, simulation and computing advances from other fields, and provide new inspiration for their own efforts. With representation from leading institutions across three continents, the 14th edition of Multiscale Modelling and Simulation Workshop is indeed at the forefront of computational science. Acknowledgments We are grateful to all the members of the Programme Committee for their help and support in reviewing the submissions of this year’s workshop. This includes D. Coster, W. Funika, Y. Gorbachev, V. Jancauskas, J. Jaro, S. MacLachlan, R. Melnik, L. Mountrakis, T. Piontek, S. Portegies Zwart, A. Revell, F. X. Roux, K. Rycerz, U. Schiller, J. Suter, S. Zasada.
References [1] Derek Groen, Valeria Krzhizhanovskaya, Bartosz Bosak, Timothy Scheibe, and Alfons Hoekstra. Multiscale modelling and simulation, 13th international workshop. Procedia Computer Science, 80:1242 – 1243, 2016. [2] V.V. Krzhizhanovskaya, D. Groen, B. Bozak, and A.G. Hoekstra. Multiscale modelling and simulation workshop:12 years of inspiration. Procedia Computer Science, 51:1082 – 1087, 2015.
2