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Category: List of Bases 2014 2014 ICTP activities in Trieste ICTP activities in Trieste
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lecture

Cosponsor(s):

SCIENOMICS (co-sponsoring the LAMMPS Users and Developers Workshop and Symposium)

Start Time:

10 March 2014 at 09:00

Ends On:

28 March 2014

Location:

Trieste - Italy

Venue:

AGH Kastler + Lundqvist

Organizer(s):

I. Girotto (ICTP), D. Grellscheid (University of Durham), A. Kohlmeyer (ICTP), C. Onime (ICTP), S. Plimpton (Sandia National Laborary), U. Singe (ICTP)

Description:

LAMMPS Workshop and Symposium co-sponsored by




LIMITED PARTICIPATION





This Hands-on Workshop on Advanced Techniques for Scientific Programming and Management of Open Source Software Packages (10 - 21 March 2014) focuses on disseminating best practices and building fundamental skills in creating, extending and collaborating on modular and reusable software frameworks with a scripting language interface. The curriculum also covers using modern collaborative software management tools, testing frameworks, and embedding structured documentation into software packages.

The optional LAMMPS Users and Developers Workshop and Symposium (24 - 28 March 2014) takes the LAMMPS Molecular Dynamics package as an example and provides specialized training for computational scientists that already are or want to become LAMMPS developers. The training will consist of lectures on the LAMMPS software overall design and implementation details as well as hand-on tutorial sessions by LAMMPS experts and developers.

Please note that there is no registration fee for participation in ICTP activities.


ICTP is pleased to announce SCIENOMICS participation and co-sponsoring of the LAMMPS Workshop and Symposium. The sponsoring includes social events during the event and providing travel support for selected participants, that were not covered by other funding sources.
Scienomics will also hold a seminar on the afternoon of Thursday, 27 March introducing MAPS materials modeling and simulation platform and its interface to LAMMPS.
During the hands-on session all participants will have the opportunity to work with MAPS and discuss their research interests with Scienomics' scientists.
Please visit Scienomics website at: www.scienomics.com
For further details or contacts: info@scienomics.com


- - -

ACTIVITY SECRETARIAT
c/o Ms. Nicoletta Ivanissevich
E-mail: smr2574@ictp.it
Fax: +39-040-22407383


Material:

10 March 2014
08:45
10:00
REGISTRATION
01h15'
Registration of the participants outside the Kastler Lecture Hall, and administrative matters.
10:00
10:30
Workshop overview
30'
Ivan Girotto
10:30
11:00
Coffee break
30'
11:00
11:45
Software Development Basics
45'
Axel Kohlmeyer
11:45
12:30
Python: Concepts and Design
45'
David Grellscheid
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Python Programming
02h00'
David Grellscheid
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Python Programming
02h30'
Axel Kohlmeyer
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal Discussion Session
45'
11 March 2014
08:45
09:00
Day 1 Recap
15'
09:00
10:30
Concepts of Object Oriented Programming
01h30'
Richard Berger
10:30
11:00
Coffee break
30'
11:00
11:45
Object Oriented Programming in Python
45'
David Grellscheid
11:45
12:30
Data plotting, numpy scipy as examples for OO usage
45'
David Grellscheid
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: OO Python Programming
02h00'
Oscar A. Najera Ocampo
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Using Numpy/Scipy in Python
02h30'
David Grellscheid
19:00
21:00
Dinner reception
02h00'
12 March 2014
08:45
09:00
Day 2 Recap
15'
09:00
10:30
Linking with static and shared libraries using multiple programming languages
01h30'
Axel Kohlmeyer
10:30
11:00
Coffee break
30'
11:00
12:30
Interfacing Python with C and Fortran
01h30'
Ajasja Ljubetic
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Multi-language programing
02h00'
Axel Kohlmeyer
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Multi-language programing
02h30'
Ajasja Ljubetic
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal Discussion Session
45'
13 March 2014
08:45
09:00
Day 3 Recap
15'
09:00
10:30
Software Optimization and Maintainability
01h30'
Richard Berger
10:30
11:00
Coffee break
30'
11:00
12:30
Tools for Debugging and Profiling
01h30'
Ivan Girotto
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Debugging and Profiling
02h00'
Richard Berger, Ivan Girotto
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Exercises on code optimization
02h30'
Richard Berger, Ivan Girotto
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal Discussion Session
45'
14 March 2014
08:45
09:00
Day 4 Recap
15'
09:00
10:30
Modern Computer Architectures
01h30'
Ivan Girotto
10:30
11:00
Coffee break
30'
11:00
12:30
Hardware-specific Optimizations
01h30'
Axel Kohlmeyer
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Memory Hierarchy and Optimization
02h00'
Ivan Girotto
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Floating-point Math and Accuracy
02h30'
Axel Kohlmeyer
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal Discussion Session
45'
15 March 2014
08:45
09:00
Day 5 Recap
15'
09:00
10:30
Introduction to OpenCL
01h30'
Ivan Girotto
10:30
11:00
Coffee break
30'
11:00
12:30
Hands-on: OpenCL Programming on CPUs and GPUs
01h30'
Ivan Girotto, Axel Kohlmeyer
12:30
12:30
Lunch break, and free afternoon
17 March 2014
08:45
09:00
Week 1 Recap
15'
09:00
10:30
Modern Source Code Management
01h30'
David Grellscheid
10:30
11:00
Coffee break
30'
11:00
12:30
Presentation of collaborative programming projects (working groups creation)
01h30'
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Introduction to Git (set up project repositories)
02h00'
Axel Kohlmeyer
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Work on Projects
02h30'
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal Discussion Session
45'
18 March 2014
08:45
09:00
Day 7 Recap
15'
09:00
10:30
Agile software development
01h30'
Manuel M. Baehr
10:30
11:00
Coffee break
30'
11:00
12:30
Getting Python code into production
01h30'
Manuel M. Baehr
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Work on Projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Work on Projects
02h30'
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal Discussion Session
45'
19 March 2014
08:45
09:00
Day 8 Recap
15'
09:00
10:30
Writing Helpful Documentation for Users and Developers
01h30'
David Grellscheid
10:30
11:00
Coffee break
30'
11:00
12:30
ICTP Climate Group talk. Hands-on with big data
01h30'
Graziano Giuliani
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Work on Projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Work on Projects
02h30'
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal Discussion Session
45'
20 March 2014
08:45
09:00
Days 9 Recap
15'
09:00
10:30
Reusing Software / Panel Discussion on Licensing
01h30'
Axel Kohlmeyer, David Grellscheid, Ivan Girotto
10:30
11:00
Coffee break
30'
11:00
12:30
Real-world uses of scientific programming
01h30'
David Grellscheid, Graziano Giuliani, Richard Berger
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Work on Projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Work on Projects
02h30'
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal Discussion Session
45'
21 March 2014
08:45
09:00
Day 10 Recap
15'
09:00
10:30
Project Presentations
01h30'
10:30
11:00
Coffee break
30'
11:00
12:30
Programming Project Presentations. Handing out of Certificates.
01h30'
12:30
12:45
Closing remarks
15'
24 March 2014
08:30
09:00
REGISTRATION OF PARTICIPANTS ATTENDING THE LAMMPS WEEK (WORKSHOP AND SYMPOSIUM)
30'
Participants already present during the previous part of the overall event do not need to register again.
09:00
10:30
LAMMPS Features and Capabilities
01h30'
Steve Plimpton
Activity will continue in parallel sessions for the group of programmers (venue: Lundqvist Lecture Hall), and of users (venue: Kastler Lecture Hall, and Infolabs for hands-on)
10:30
11:00
Coffee break, and completion of registration formalities
30'
11:00
12:30
PROGRAMMERS' SESSION: Present and discuss projects
01h30'
Steve Plimpton, Axel Kohlmeyer
11:00
11:45
USERS' SESSION: Introduction to LAMMPS' input file syntax
45'
Christian Trott
11:45
12:30
USERS' SESSION: Visualization and topology creation with VMD
45'
Christopher MacDermaid
12:30
14:00
Lunch break
01h30'
14:00
16:00
PROGRAMMERS' SESSION: Work on projects
02h00'
14:00
16:00
USERS' SESSION: Hands-on: Simple input examples
02h00'
Eduard Schreiner
16:00
16:30
Coffee break
30'
16:30
19:00
USERS' SESSION: Hands-on: Building topologies and more complex inputs
02h30'
Christian Trott
16:30
19:00
PROGRAMMERS' SESSION: Work on projects
02h30'
19:00
20:00
Dinner break
01h00'
25 March 2014
09:00
10:30
Modifying LAMMPS and LAMMPS Program Structure
01h30'
Steve Plimpton
Activity will continue in parallel sessions for the group of programmers (venue: Lundqvist Lecture Hall), and of users (venue: Kastler Lecture Hall, and Infolabs for hands-on)
10:30
11:00
Coffee break
30'
11:00
12:30
PROGRAMMERS' SESSION: Project updates
01h30'
Steve Plimpton, Axel Kohlmeyer
11:00
11:45
USERS' SESSION: Equilibrium MD data analysis
45'
Mario Orsi
11:45
12:30
USERS' SESSION: Non-equilibrium MD data analysis
45'
Steve Plimpton
12:30
14:00
Lunch break
01h30'
14:00
16:00
USERS' SESSION: Hands-on: Data Analysis and advanced scripting
02h00'
Mario Orsi
14:00
16:00
PROGRAMMERS' SESSION: Work on projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
USERS' SESSION: Hands-on: NEMD
02h30'
Steve Plimpton
16:30
19:00
PROGRAMMERS' SESSION: Work on projects
02h30'
19:00
20:00
Dinner break
01h00'
26 March 2014
09:00
10:30
Accelerated LAMMPS: Part 1: USER-CUDA & KOKKOS; Part 2: USER-OMP and GPU
01h30'
Christian Trott, Axel Kohlmeyer
Activity will continue in parallel sessions for the group of programmers (venue: Lundqvist Lecture Hall), and of users (venue: Kastler Lecture Hall, and Infolabs for hands-on)
10:30
11:00
Coffee break
30'
11:00
12:30
PROGRAMMERS' SESSION: Projects updates
01h30'
Steve Plimpton, Axel Kohlmeyer
11:00
11:45
USERS' SESSION: Compiling LAMMPS from source
45'
Christopher MacDermaid
11:45
12:30
USERS' SESSION: Adding new styles to LAMMPS
45'
Christian Trott
12:30
14:00
Lunch break
01h30'
14:00
16:00
USERS' SESSION: Hands-on: Compiling, running, benchmarking LAMMPS with MPI, CUDA/OpenCL, OpenMP
02h00'
Christopher MacDermaid, Eduard Schreiner
14:00
16:00
PROGRAMMERS' SESSION: Work on projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
USERS' SESSION: Hands-on: writing your own styles
02h30'
Christian Trott, Mario Orsi
16:30
19:00
PROGRAMMERS' SESSION: Work on projects
02h30'
19:00
20:00
Dinner break
01h00'
27 March 2014
08:45
09:00
REGISTRATION OF PARTICIPANTS ATTENDING THE TWO-DAY SYMPOSIUM ONLY
15'
Participants already present during the previous part of the overall event do not need to register again.
09:15
09:20
Welcome to the LAMMPS Symposium
05'
Axel Kohlmeyer
Temple University & ICTP
09:20
10:30
LAMMPS: Status, Recent Features, and Future Plans
01h10'
Steve Plimpton
SNL
10:30
10:45
Coffee break
15'
10:45
11:20
Effective Core Pseudo Potentials for the Electron Force Field (eFF)
35'
Andres Jaramillo-Botero
Caltech
11:20
11:40
Study of fast reactions in PETN with LAMMPS ReaxFF implementation
20'
Oleg Sergeev
VNIIA, Moscow
11:40
12:00
Modeling of Blood Flow in LAMMPS
20'
Kirill Lykov
University of Lugano
12:00
12:20
Interface between LAMMPS and J-OCTA/OCTA
20'
Taku Ozawa
JSOL Corporation
12:20
13:50
Lunch break
01h30'
14:00
17:00
Hands-on Demo and Tutorial of MAPS
03h00'
Joe Tucker
Scienomics
18:00
19:00
Informal discussion - Adjourn
01h00'
19:00
20:00
Dinner break
01h00'
28 March 2014
09:00
09:05
Introductory remarks
05'
Axel Kohlmeyer
09:05
09:40
GARFfield: A Hybrid Evolutionary and Gradient-based Multi-objective Optimization Scheme for Force Field Development Coupled to LAMMPS
35'
Andres Jaramillo-Botero
Caltech
09:40
10:15
Coarse-grained water and fine-grained solutes: mixing resolutions with a “parameter-free” approach
35'
Mario Orsi
Queen Mary University of London
10:15
10:35
Atomistic simulation of polishing and grinding with multiple abrasive particles
20'
Stefan Eder
AC2T Research Gmbh
10:35
10:50
Coffee break
15'
10:50
11:25
Interface Thermal Resistance and Thermal Rectification in Carbon Based Nanostructures
35'
Mehdi Vaez Allaei
University of Tehran
11:25
11:45
Is there any thermal resistance at multilayer-monolayer graphene planar junction?
20'
Ali Rajabpour
Imam Khomeini International University
11:45
12:30
Panel Discussion with LAMMPS Developers
45'
Steve Plimpton, Axel Kohlmeyer, Christian Trott, Mario Orsi
12:30
12:35
Closing remarks - Symposium end
05'
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