AixViPMaP towards an open simulation platform for microstructure modelling

Transcription

1 AixViPMaP towards an open simulation platform for microstructure modelling Aachen, den 7. September 2018 Lukas Koschmieder, ICME Group, Steel Institute IEHK, RWTH Aachen University

2 ICME Cloud Service Web-based framework for collaborative ICME workflows Web Services File Management Grid Computing Interactive Computational Environment DFN Trusted 3 rd Party Web Services

3 ICME Cloud Service Abaqus FEA Hardware Local institute Local institute Local institute Thermo- Calc Software DAMASK MICRESS Web Services File Management Grid Computing Interactive Computational Environment DFN Trusted 3 rd Party Web Services Scientists, Students, Hiwis, etc.

4 ICME Cloud Service Abaqus FEA Hardware Local institute Local institute Local institute Thermo- Calc Software DAMASK MICRESS Web Services File Management Grid Computing Interactive Computational Environment DFN Trusted 3 rd Party Web Services Scientists, Students, Hiwis, etc.

5 ICME Cloud Service Abaqus FEA Hardware Local institute Local institute Local institute Thermo- Calc Software DAMASK MICRESS Web Services Grid Computing File Management Interactive Computational Environment DFN External institute Industry SME Trusted 3 rd Party Web Services

6 Related Work ICME Cyberinfrastructure The Internet-based collaborative materials science and engineering research and development environments that support advanced data acquisition, data and model storage, data and model management, data and model mining, data and model visualization, and other computing and information processing services required to develop an integrated computational materials engineering capability. [US] National Materials Advisory Board (NMAB), National Academy of Engineering (NAE), 2008 TMS Material Innovation Portal Materials Atlas nanohub Matweb MatData Granta Design OpenKIM Korean Materials Design MatForge/MatDL NIST Data Gateway

7 File Management Custom Extensions Online HOME directory Shared User

8 File Management user sync client Internet HTTPS WebDAV owncloud web-based file manager storage backend AixViPMaP

9 File Management user sync client HTTPS Internet WebDAV Grid Integration Institute A XRootD file server execute node ai owncloud web-based file manager Institute B storage backend AixViPMaP execute node bj

10 File Management user sync client HTTPS Internet WebDAV Grid Integration Institute A Trusted 3 rd Party Storage Providers Sciebo Google Drive owncloud web-based file manager XRootD file server execute node ai Institute B SMB FTP storage backend AixViPMaP execute node bj

11 Grid Dashboard Monitored Processes and Resources Job List

12 Grid Dashboard Monitored Processes and Resources Job Controls Job List

13 Grid Dashboard Internet HTTPS 2.x HTCondor Grid Middleware Grid Dashboard owncloud extension Polling service MySQL RDB

14 Grid Dashboard JupyterLab/IPython Port Internet HTTPS 2.x 3.x (Oct/Nov 2018) HTCondor Grid Middleware Grid Dashboard owncloud extension Polling service Grid Dashboard JupyterLab extension MySQL RDB HTCondor Python Grid Middleware

15 Interactive Computational Environment Reproducibility Use cases Data visualization Show interm. results Teaching / e-learning JSON plain-text file format Shareable Version control Rich-Media Output Python Input XRootD file server

16 Interactive Computational Environment Reproducibility Use cases Data visualization Show interm. results Teaching / e-learning JSON plain-text file format Shareable Version control Rich-Media Output Python Input More use cases Workload management File management Scripting Package installation

17 Interactive Computational Environment HTTPS Internet JupyterHub multi-user login Jupyter notebook server spawner AixViPMaP

18 Interactive Computational Environment HTTPS Internet User Policy JupyterHub multi-user login Jupyter notebook server spawner JupyterLab user interface Jupyter notebook server Institute A AixViPMaP HTCondor workload manager

19 Interactive Computational Environment HTTPS Internet User Policy JupyterHub multi-user login JupyterLab user interface Institute A Jupyter notebook server spawner AixViPMaP Jupyter notebook server HTCondor workload manager Thermo-Calc Python MatLab

20 Interactive Computational Environment HTTPS Internet User Policy JupyterHub multi-user login JupyterLab user interface Institute A Jupyter notebook server spawner AixViPMaP Jupyter notebook server HTCondor workload manager Thermo-Calc Python MatLab JupyterLab user interface Institute B Jupyter notebook server HTCondor workload manager Abaqus Python Bash MICRESS Console Thermo-Calc Console

21 VTK.js Dream.3D HDF5 DAMASK Spectral Solver JupyterLab VTK.js HTCondor Scheduler ParaView Node SpectralOut DAMASK Post Processing VTK ParaView VTK.js WebGL request prerendering notification HTCondor pre-render job prerendered file ParaView pre-render job prerendered file ParaView pre-render Visualize data WebGL render visualized data view

22 Workload Management System Job Job Scheduler

23 Workload Management System Execute Node A Job Job Scheduler Execute Node B

24 Workload Management System Negotiator Execute Node A Job Job Scheduler Execute Node B

25 Workload Management System Institute A Negotiator Execute Node A Job Job Scheduler AixViPMaP Execute Node B Institute B

26 HTCondor Job Description EXECUTABLE = /bin/echo TRANSFER_EXECUTABLE = False ARGUMENTS = Hello $(Person)! greet-all.job DESCRIPTION = Greet all OUTPUT = stdout-$(jobid).$(procid).txt ERROR = stderr-$(jobid).$(procid).txt LOG = log.txt REQUEST_CPUS = 8 REQUEST_MEMORY = 16 GB REQUEST_DISK = 5000 MB REQUIREMENTS = Machine == "aix2.iehk.rwth-aachen.de" \ OpSys == "Linux" NOTIFY_USER = lukas.koschmieder@rwth-aachen.de NOTIFICATION = Always UNIVERSE = Vanilla QUEUE Person FROM PersonList.txt Job Universes Standard: RPCs, check pointing Grid: Torque, PBS, SGE, etc. Parallel Docker

27 HTCondor Job Description EXECUTABLE = /bin/echo TRANSFER_EXECUTABLE = False ARGUMENTS = Hello $(Person)! DESCRIPTION = Greet all OUTPUT = stdout-$(jobid).$(procid).txt ERROR = stderr-$(jobid).$(procid).txt LOG = log.txt greet-all.job Hello Matthias! Hello Matthias! Hello Andre! stdout-42.1.txt Random Order REQUEST_CPUS = 8 REQUEST_MEMORY = 16 GB REQUEST_DISK = 5000 MB REQUIREMENTS = Machine == "aix2.iehk.rwth-aachen.de" \ OpSys == "Linux" Andre Angela Heidi Lukas PersonList.txt NOTIFY_USER = lukas.koschmieder@rwth-aachen.de NOTIFICATION = Always UNIVERSE = Vanilla QUEUE Person FROM PersonList.txt Job Universes Standard: RPCs, check pointing Grid: Torque, PBS, SGE, etc. Parallel Docker

28 DAGMan Workflow Description A B1 B2 C t

29 DAGMan Workflow Description A JOB A A.job JOB B1 B1.job JOB B2 B2.job JOB D C.job PARENT A CHILD B1 B2 PARENT B1 B2 CHILD C diamond.workflow B1 B2 t C EXECUTABLE = /bin/echo EXECUTABLE = /bin/echo EXECUTABLE TRANSFER_EXECUTABLE = = /bin/echo False TRANSFER_EXECUTABLE = False TRANSFER_EXECUTABLE ARGUMENTS = = False I am $(JobName) ARGUMENTS = I am $(JobName) ARGUMENTS = I am $(JobName) A.job

30 User Policies Authentication Prove of AixViPMaP ID (method: knowledge of password) AixViPMaP

31 User Policies Authentication Identity Mapping Prove of AixViPMaP ID (method: knowledge of password) AixViPMaP Map AixViPMaP ID to local ID Institute I

32 User Policies Authentication Identity Mapping Authorization Prove of AixViPMaP ID (method: knowledge of password) AixViPMaP Map AixViPMaP ID to local ID Institute I Determine right for local ID

33 User Policies Authentication Identity Mapping Authorization Prove of AixViPMaP ID (method: knowledge of password) AixViPMaP Map AixViPMaP ID to local ID Institute I Determine right for local ID Scenario: User U submits job to host H at institute I=IEHK Login as lukas.koschmieder@rwth-aachen.de lukas.koschmieder@rwth-aachen.de lkosch.iehk.rwth-aachen.de (existing local user account) Full access e.g. access to HOME directory

34 User Policies Authentication Identity Mapping Authorization Prove of AixViPMaP ID (method: knowledge of password) AixViPMaP Map AixViPMaP ID to local ID Institute I Determine right for local ID Scenario: User U submits job to host H at institute I=IEHK Login as lukas.koschmieder@rwth-aachen.de Login as hojda@ibf.rwth-aachen.de lukas.koschmieder@rwth-aachen.de lkosch.iehk.rwth-aachen.de (existing local user account) hojda@ibf.rwth-aachen.de unmapped Full access e.g. access to HOME directory Access denied

35 User Policies Authentication Identity Mapping Authorization Prove of AixViPMaP ID (method: knowledge of password) AixViPMaP Map AixViPMaP ID to local ID Institute I Determine right for local ID Scenario: User U submits job to host H at institute I=IEHK Login as lukas.koschmieder@rwth-aachen.de Login as hojda@ibf.rwth-aachen.de Login as r.altenfeld@access-technologies.de lukas.koschmieder@rwth-aachen.de lkosch.iehk.rwth-aachen.de (existing local user account) hojda@ibf.rwth-aachen.de unmapped r.altenfeld@access-technologies.de aixvipmap-guest-n (dynamic guest account) Full access e.g. access to HOME directory Access denied Limited access e.g. only allowed to use 2 CPUs

36 User Policies Authentication Identity Mapping Authorization Prove of AixViPMaP ID (method: knowledge of password) AixViPMaP Map AixViPMaP ID to local ID Institute I Determine right for local ID Scenario: User U transfers file to storage S at institute I same principle!

37 Apps Pre-Installed Software Pre-installed on execute nodes Maintained by local IT professionals Container Software Executed in isolated system environment Downloaded and instantiated on demand Custom User Software Build by user or installed via package manager (Anaconda, PIP, etc.)

38 Apps Pre-Installed Software Pre-installed on execute nodes Maintained by local IT professionals Container Software Executed in isolated system environment Downloaded and instantiated on demand Custom User Software Build by user or installed via package manager (Anaconda, PIP, etc.) App Type Versions DAMASK Freeware Dream.3D Freeware 6.4 HDF52MIC Freeware 0.5 HOMAT Commercial MATLAB Commercial 2017A 2017B 2018A MESH2HOMAT Freeware MICRESS Commercial Neper Freeware 3.20 SIMULIA Abaqus FEA Commercial B ParaView Freeware 4.4

39 Current/Future Work 2018/19 Paper AixViPMaP An Operational Platform For Microstructure Modelling Workflow, IMMI (2018)

40 Current/Future Work 2018/19 Paper AixViPMaP An Operational Platform For Microstructure Modelling Workflow, IMMI (2018) Upgrade Migrate to new setup (Sep 2018) Shutdown current setup Release guest system (Oct/Nov 2018)

41 Current/Future Work 2018/19 Paper AixViPMaP An Operational Platform For Microstructure Modelling Workflow, IMMI (2018) Upgrade Migrate to new setup (Sep 2018) Shutdown current setup Release guest system (Oct/Nov 2018) Software Development Port Grid Dashboard to Python App database + Job/Workflow Generator

42 Current/Future Work 2018/19 Paper AixViPMaP An Operational Platform For Microstructure Modelling Workflow, IMMI (2018) Upgrade Migrate to new setup (Sep 2018) Shutdown current setup Release guest system (Oct/Nov 2018) Software Development Port Grid Dashboard to Python App database + Job/Workflow Generator Network RWTH Aachen IWM ACCESS PBS Cluster (~1000 cores) RWTH Aachen ITC Cluster (teaching, open-source software) IMF Freiberg, Prof. Prahl (first external institute)

43 Current/Future Work 2018/19 Paper AixViPMaP An Operational Platform For Microstructure Modelling Workflow, IMMI (2018) Upgrade Migrate to new setup (Sep 2018) Shutdown current setup Release guest system (Oct/Nov 2018) Software Development Port Grid Dashboard to Python App database + Job/Workflow Generator Network RWTH Aachen IWM ACCESS PBS Cluster (~1000 cores) RWTH Aachen ITC Cluster (teaching, open-source software) IMF Freiberg, Prof. Prahl (first external institute) 3 rd Party Software/Service Integration Fraunhofer SCAI MpCCI co-simulation framework DFN authentication Sciebo (bidirectional file exchange) RWTH Aachen Scientific Data Management System EMMC OpenMarketPlace

44 How to Join Guest Sign Up Guest account Available soon (Oct/Nov 2018)

45 How to Join Guest Sign Up Guest account Available soon (Nov/Oct 2018) User Sign Up User account Need to discuss the details Provide own hardware/software? Rent hardware/software? Justification/Funding (e.g. joint project with ICMEaix) etc.

46 How to Join Guest Sign Up Guest account Available soon (Oct/Nov 2018) User Sign Up User account Need to discuss the details Provide own hardware/software? Rent hardware/software? Justification/Funding (e.g. joint project with ICMEaix) etc. AixViPMaP User Meeting October, 3rd 2018

47 AixViPMaP towards an open simulation platform for microstructure modelling Aachen, den 7. September 2018 Lukas Koschmieder, ICME Group, Steel Institute IEHK, RWTH Aachen University