Docker Workshop: Containers for Scientific & Engineering Applications

Intel Confidential, Copyright © 2015, Intel Corporation. All rights reserved. *Other names and brands may be claimed as the property of others. Optimization Notice
Wolfgang Gentzsch & Burak Yenier
ISC Frankfurt, July 16, 2015
Docker Workshop
Containers for Scientific & Engineering Applications

2012: UberCloud started
its free voluntary Cloud Experiments
HPC as a Service, on demand, in a team experiment
to explore the end-to-end process
using cloud computing resources
as a service, on demand, at your fingertips
and learning how to resolve the roadblocks.
TODAY:
172 experiments, 2500 companies, 72 countries, 50 case studies
Supported by our sponsor INTEL

Major Cloud Roadblocks
Supply
Cloud providers
ISVs
Consultants
Trainers
Demand
Engineers
Scientists
Data analysts
Experts
.
.
.
.
.
Complexity
Data
Transfer
SecurityLicensing
Uncertain
Cost
Roadblocks

2015: The UberCloud Marketplace
Supply
Cloud providers
ISVs
Consultants
Trainers
…
Demand
Engineers
Scientists
Data analysts
Experts
Marketplace
And HPC Docker

UberCloud application containers
based on Docker

UberCloud application containers
 Ready-to-execute packages of software, designed to deliver the tools that
an engineer needs
 Ready to execute, in an instant. No need to install software, deal with
complex OS commands, or configure.
 The ISV or Open Source tools are pre-installed, configured, and tested, and
are running on bare metal, without loss of performance.
 Based on open Linux container technology
 Enhanced for engineering & scientific applications
 ANSYS, CD-adapco, OpenFOAM, Gromacs, Scilab, and more

Virtual Machines vs Docker
VM: Each virtualized application includes not only the application and the necessary binaries and libraries, but also
an entire guest operating system.
Docker Engine container comprises application and its dependencies. Isolated process in user space on host
operating system, sharing kernel with other containers. Enjoys resource isolation and allocation benefits ofVMs but
more portable and efficient.
9

Builder
Launcher
Controller
ISV DataTools
Stackable units with tools (ex: encryption), ISV application codes (ex: OpenFOAM).
Just add your own codes and data.
Run anywhere with UberCloud Run Time.
Scale up or down the compute power as needed.
Collect granular usage data, logs.
Monitor, alert, report.
Any Workstation Any Cluster Any Cloud
Run Time Run Time Run Time
Containers: Build once, run anywhere

Containers remove Portability & Standard related challenges.
By integrating 3rd party tools we tackle the following:

UberCloud multi-container environment
Docker Runtime Docker Runtime Docker Runtime
. . . .
NFS
Host Host Host
Container Container Container
MPI
Verticalscaling
Horizontal scaling
Dramatically simplifyingPackaging, Porting, Access, Use, Scaling, with Low Overhead

OpenFOAMTest: Bare Metal vs Docker
PerformanceTest Results demonstrating comparison between the same OpenFOAM
run (with 1.4 million cells) repeated on bare metal and in a Docker container.

DockerizedTechnical Computing Ecosystem
Experts
CFDsupport
CAEtech
Dacolt
Any
Inhouse &
Open Source
ISV
ANSYS
CD-adapco
OpenFOAM
Resource
AWS
Azure
LLNL

UberCloud multi-container environment
 Intel MPI libraries pre-setup for multi-node high performance
 Intel compilers achieve architecture specific high performance
 Networking between containers
 Setting up shared file system access (NFS)
 Secure communication (ssh) between containers
 Benefits from single-node transferred to multi-node containers:
 No setup of the environment
 Portability and packaging
 Easy access and use
 Low overhead
+

Hot Spot Question for Jérôme Petazzoni
 Docker recently announced that it acquired SocketPlane to help with container
networks. I am very interested in some more background and details and how
this could support HPC multi-container approach.
 There are multiple container implementations, Docker, CoreOS and now a
collective effort, runC. Can you talk about what this all means for the community.
 Virtualization has been around for a long time, why re-invent the wheel?
 In HPC clusters shared file systems are quite commonly used. Can you comment
on how to secure a Docker installation in conjunction with a shared file system.
Wouldn't the shared file system be vulnerable when Docker is in the mix?

ANSYS Container Demo
 ANSYS multi-physics (5 s/w) running inside Docker container
 Pre- and post-processing in the cloud works the same way that it would work
on the engineer’s desktop
 User experience in the cloud matches that on the desktop
 GPU support for high-resolution remote visualization
 Automated monitoring keeps you connected, under control
 4-min demo: https://goo.gl/YIrTr4
 6-min demo: http://goo.gl/pDXiTq

Containers as basic technology
for the UberCloud SaaS Factory
UberCloud SaaS
Factory
Software SaaS
Commercial ISV
Open Source
In-house
Public Cloud
Private Cloud
On-Premise
$$$
We turn high-TCO, complex software into user-friendly pay-per-use services:
Development Services (Docker)
--------------------
Deployment & Management
Services
------------------
Marketplace
Providers Consumers
$
UberCloud SaaS Factory

Intel Confidential, Copyright © 2015, Intel Corporation. All rights reserved. *Other names and brands may be claimed as the property of others. Optimization Notice
Thank You !
Please register at
http://www.TheUberCloud.com
It’s free

Docker Workshop: Containers for Scientific & Engineering Applications

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Docker Workshop: Containers for Scientific & Engineering Applications