Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO

Administration

Description

On-line video lectures recorded during the Workshop are available on the MaX (EU Centre of Excellence for Materials design at the Exascale) portal.
A Docker image was also create for this Workshop, including most of the material (script, input files, pseudopotentials, etc..) used for the lab-sessions. Please, visit the link

The Workshop's Directors would like to specially thank SISSA for providing dedicated HPC resources on their Ulysses Tier-1 Linux Cluster, CINECA for providing Cloud Computer resources, and Moreno Baricevic, from CNR-IOM, for high-level support to system management.

The goal of the Workshop is to enable participating scientists to combine the most advanced approaches to quantum materials simulation with an in-depth understanding of modern parallel architectures. The intensive program will offer theoretical and technical lectures, as well as demonstrations and dedicated hands-on sessions exploring the most relevant HPC resources for scientific production.
Participants will learn how to handle the research codes in the Quantum ESPRESSO more efficiently, and to handle the AiiDA framework to manage, store, share, and disseminate the workload. The partner Yambo code will be used to teach basic aspects of MBPT (GW and linear-response). Hands-on sessions will be held on the SISSA-ICTP facility for high-end computing.

FELLOWSHIPS
Thanks to the generous support of a number of sponsors and donors, 35 fellowships are available for the highest ranked candidates out of a maximum number of 60 selected participants. The fellowships will be used to cover accommodation costs at the ICTP Guesthouses as follows:

room costs waived for a value of 390€ for the top 10 candidates
room costs waived for a value of 270€ for the next 25 best candidates

Fellowships will be granted based on scientific merit (provided on application) and granted only if attending the entire two-weeks.

ICTP Guesthouse price information is available here.

There is NO registration fee. Free meal coupons for the ICTP cafeteria will be provided to all participants.

NOTES
Participation to this activity can be strongly connected to the "18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods"

Material

Accomodation On Campus Application Form Attendee List 17 01 Bus No.6 Schedule General Info. smr3102 Poster Slides Workshop Introduction group photo

Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO | (smr 3102)

Go to day

Monday, 16 January 2017

08:30 - 18:30 Day 1- Monday, January 16

On-line video lectures recorded during the Workshop are available on the MaX (EU Centre of Excellence for Materials design at the Exascale) portal.
 A Docker image was also create for this Workshop, including most of the material (script, input files, pseudopotentials, etc..) used for the lab-sessions.

!!! Link on overview page. !!!

Location:

Adriatico Guest House - Kastler Lecture Hall Area (Lower Level 1)

08:30 Registration and Administrative Formalities 1h0'

09:30 DFT fundamentals: from theory to practice. Hohenberg-Kohn-Sham theory; variational principle; Hellman-Feynman th and energy derivatives. 1h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker:	S. Baroni (SISSA and DEMOCRITOS National Simulation Center - Trieste)
Material:	Baroni Notes

10:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

11:00 Implementation of DFT in QE: PPs, PWs, FFT, k-points. 1h0' ( Adriatico Guest House - Kastler Lecture Hall )

Speaker:	R. Gebauer (ICTP, Trieste)
Material:	Gebauer Notes

12:30 Lunch Break 1h30' ( Adriatico Guest House - Cafeteria )

14:00 Docker Containers, Compiling and Running in a Container 2h0' ( Adriatico Guest House - InfoLab (Lower Level 1) )

Speaker:	R. Innocente (International School for Advanced Studies SISSA-ISAS, Trieste)
Material:	Innocente notes Revised

16:00 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

16:30 DFT hands on: total energy scf calculations, optimizations, bands, dos, and post-processing; insulators vs metals (k-points); SCs: defects, isolated systems, surfaces. 2h0' ( Adriatico Guest House - Info Lab Area (Lower Level 1) )

Speakers:	P. Giannozzi (University of Udine), presented by Iurii Timrov
Material:	Gianozzi Notes Timrov Laboratory Session Mat.

Tuesday, 17 January 2017

09:00 - 18:30 Day 2- Tuesday, January 17

Location:

Adriatico Guest House - Kastler Lecture Hall

09:00 Notable failure of approximate DFT and possible remedies. Koopmans, DFT+U 1h30'

Speaker:	M. Cococcioni (Ecole Polytechnique Federale de Lausanne, EPFL)
Material:	Cococcioni Notes revised

10:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

11:00 Notable failure of approximate DFT and possible remedies. Hybrids, vdW, ACFDT. 1h30'

Speaker:	N. Colonna (Ecole Polytechnique Federale de Lausanne, EPFL)
Material:	Colonna Notes

12:30 Lunch Break 1h30' ( Adriatico Guest House - Cafeteria )
14:00 Hands-on: Advanced DFT Functionals 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker: M. Cococcioni, N. Colonna (Ecole Polytechnique Federale de Lausanne, EPFL)
16:00 Coffee Break 30' ( Adriatico Guest House - Kastler Lecture Hall Area (Lower Level 1) )

16:30 Hands-on: Advanced DFT Functionals 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker:	M. Cococcioni, N. Colonna (Ecole Polytechnique Federale de Lausanne, EPFL)
Material:	Cococcioni Adv DFT Functionals lab HPC HPC-Quick Guide

Wednesday, 18 January 2017
- 09:00 - 18:30 Day 3 -Wednesday, January 18
  
  Location: Adriatico Guest House - Kastler Lecture Hall
  - 09:00 Basics of ab-initio Molecular Dynamics: dynamics on the Born-Oppenheimer surface, energy conservation, ensembles, thermostats and barostats 1h30'
    
    Speaker: S. Scandolo (ICTP Trieste)
  - 10:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )
  - 11:00 Car-Parrinello Molecular Dynamics: adiabaticity, metals, thermostats and barostats, correlation times and averages 1h30'
    
    Speaker: S. Scandolo (ICTP)
  - 12:30 Lunch Break 1h30' ( Adriatico Guest House - Cafeteria )
  - 14:00 Hands-on: Ab-initio Molecular Dynamics: starting the dynamics, computing averages 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )
    
    Speaker: P. Giannozzi (University of Udine)
  - 16:00 Coffee Break 30' ( Adriatico Guest House - Kastler Lecture Hall Area (Lower Level 1) )
  - 16:30 Hands-on: Ab-initio Molecular Dynamics: computing correlations and thermodynamic properties, using thermostats 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )
    
    Speaker: P. Giannozzi (University of Udine)

Thursday, 19 January 2017

09:00 - 18:30 Day 4 - Thursday, January 19

Location:

Adriatico Guest House - Kastler Lecture Hall

09:00 Linear Response, density-functional perturbation theory. 1h30'

Speaker:	A. Dal Corso (International School for Advanced Studies SISSA-ISAS, Trieste)
Material:	Dal Corso Notes

10:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

11:00 Phonon calculations and thermodynamic. 1h30'

Speaker:	A. Dal Corso
Material:	Dal Corso Notes

12:30 Lunch Break 1h30' ( Adriatico Guest House - Cafeteria )

14:00 Hands-on: DFPT and Phonon calculations. 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker:	A. Dal Corso, L. Isaeva and M. Palumbo (International School for Advanced Studies SISSA-ISAS, Trieste)
Material:	Dal Corso Lab exercises

16:00 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

16:30 Hands-on: DFPT, Phonons Calculations and QHA 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker:	A. Dal Corso, L. Isaeva and M. Palumbo (International School for Advanced Studies SISSA-ISAS, Trieste)
Material:	Isaeva notes Palumbo Notes

Friday, 20 January 2017

09:00 - 18:30 Day 5 - Friday, January 20

Location:

Adriatico Guest House - Kastler Lecture Hall

09:00 Vibrational & Magnetic Spectroscopies in QE: NMR and EPR 1h30'

Speaker:	D. Ceresoli (Istituto di Scienze e Tecnologie Molecolari, CNR-Milan)
Material:	Ceresoli Notes

10:30 Coffee Break 30'

11:00 Vibrational & Magnetic Spectroscopies in QE: IR and RAMAN 1h30'

Speaker:	L. Paulatto (IMPMC -U. Pierre and Marie Curie Paris VI)
Material:	Paulatto Notes

12:30 Lunch Break 1h30' ( Adriatico Guest House - Cafeteria )
14:00 Hands-on: Vibrational & Magnetic Spectroscopies in QE: NMR and EPR 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker: D. Ceresoli
16:00 Coffee Break 30' ( Adriatico Guest House - Cafeteria ( Adriatico Guest House - Kastler Lecture Hall ) )
16:30 Hands-on: Vibrational & Magnetic Spectroscopies in QE: IR and RAMAN 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker: L. Paulatto

Monday, 23 January 2017

09:00 - 19:00 Day 6 - Monday, January 23

Location:

Adriatico Guest House - Kastler Lecture Hall Area (Lower Level 1)

09:00 Spectroscopies: Time-Dependent DFPT. 1h30' ( Adriatico Guest House - Kastler Lecture Hall )

Speaker:	R. Gebauer (ICTP, Trieste)
Material:	Gebauer Notes

10:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

11:00 Spectroscopies: Many-Body Perturbation Theory. 1h0'

Speaker:	A. Ferretti (Centro S3, CNR-Istituto Nanoscienze, Modena)
Material:	Ferretti Notes

12:00 Many-Body Perturbation Theory Using the Yambo code 30'

Speaker:	Andrea Marini (ISM-CNR, Rome)
Material:	Yambo Ferretti

12:30 Lunch break 1h30' ( Adriatico Cafeteria ( Adriatico Guest House - Kastler Lecture Hall Area (Lower Level 1) ) )

14:00 Hands-on: Time-Dependent DFPT. 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker:	R. Gebauer, I. Timrov (ICTP, Trieste, EPFL, Lausanne)
Material:	Timrov Notes

16:00 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

16:30 GW and MBPT calculations using QE and Yambo 2h0'

Speaker:	Andrea Marini (ISM-CNR, Rome)
Material:	Ferretti Marini Lab

Tuesday, 24 January 2017

09:00 - 23:00 Day 7- Tuesday, January 24

Location:

Adriatico Guest House - Kastler Lecture Hall

09:00 Solvent and Environment Effects: Continuum Models 1h30'

Speaker:	O. Andreussi (EPFL, Lausanne)
Material:	Andreussi Notes

10:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

11:00 Hands-on: Environment Effects (Solvation, Electrochemistry, PBC) via Continuum Models 1h30' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker:	O. Andreussi, I. Timrov (EPFL, Lausanne)
Material:	Andreussi handout

12:30 Lunch Break 1h30' ( Adriatico Guest House - Cafeteria )

14:00 Introduction to AiiDA, the ADES model and the concept of provenance 1h0'

Speaker:	G. Pizzi (EPFL, Lausanne)
Material:	Pizzi Notes

15:00 Hands-on: Introduction to AiiDA & browsing through the graph 1h30' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker: G. Pizzi, F. Gargiulo, S. Huber, L. Kahle, S. Waychal (THEOS and MARVEL, EPFL, Lausanne)
16:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )

17:00 Hands-on: Running SCF Calculations in QE using AiiDA 1h30' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker:	G. Pizzi, F. Gargiulo, S. Huber, L. Kahle, S. Waychal (THEOS and MARVEL, EPFL, Lausanne)
Material:	AiiDA tutorial

20:30 RECEPTION 2h30' ( Outside Restaurant )

Wednesday, 25 January 2017
- 09:00 - 18:30 Day 8- Wednesday, January 25
  - 09:00 Hands-on: Querying AiiDA Data to Show/Discover Trends in the Simulations 1h30' ( Adriatico Guest House - INFOLab (Lower Level 1) )
    
    Speaker: G. Pizzi, F. Gargiulo, S. Huber, L. Kahle, S. Waychal (THEOS and MARVEL, EPFL, Lausanne)
  - 10:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )
  - 11:00 Hands-on: AiiDA Workflows 1h30' ( Adriatico Guest House - INFOLab (Lower Level 1) )
    
    Speaker: G. Pizzi, F. Gargiulo, S. Huber, L. Kahle, S. Waychal (THEOS and MARVEL, EPFL, Lausanne)
  - 12:30 Lunch Break 1h30' ( Adriatico Guest House - Cafeteria )
  - 14:00 Hands-on: AiiDA Workflows 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )
    
    Speaker: G. Pizzi, F. Gargiulo, S. Huber, L. Kahle, S. Waychal (THEOS and MARVEL, EPFL, Lausanne)
  - 16:00 Coffee Break 30' ( Adriatico Guest House - Cafeteria )
  - 16:30 Hands-on: Setting up AiiDA in your computer, Writing a New Plugin for AiiDA 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )
    
    Speaker: G. Pizzi, F. Gargiulo, S. Huber, L. Kahle, S. Waychal (THEOS and MARVEL, EPFL, Lausanne)

Thursday, 26 January 2017

09:00 - 18:30 Day 9 - Thursday, January 26

Location:

Adriatico Guest House - Kastler Lecture Hall

09:00 Advanced Molecular Dynamics. Thermostats, Barostats and Nuclear Quantum Effects 1h30'

Speaker:	M. Ceriotti (EPFL STI IMX COSMO Lausanne)
Material:	Ceriotti Notes

10:30 Coffee Break 30' ( Adriatico Guest House - Kastler Lecture Hall Area (Lower Level 1) )

11:00 Hands-on: Advanced Molecular Dynamics using i-PI and QE 1h30' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker:	M. Ceriotti, R. Petraglia (EPFL STI IMX COSMO Lausanne)
Material:	An introduction to i-PI handout

12:30 Lunch Break 1h0' ( Adriatico Guest House - Cafeteria )
14:00 Levels & Hierrachy of Parallelism in QE. 2h0'

Speaker: S. De Gironcoli, P. Giannozzi (SISSA, University of Udine)
16:00 Coffee Break 30' ( Adriatico Guest House - Cafeteria )
16:30 Hands-on: Levels & Hierarchy of Parallelism in QE. 2h0' ( Adriatico Guest House - INFOLab (Lower Level 1) )

Speaker: S. De Gironcoli, P. Giannozzi (SISSA, University of Udine)

Friday, 27 January 2017
- 09:00 - 18:30 Day 10 - Friday, January 27
  
  Location: Adriatico Guest House - Kastler Lecture Hall
  - 09:00 Evolution of Present and Future HPC Architectures 1h30'
    
    Speaker: C. Cavazzoni (CINECA)
  - 10:30 Coffee Break 30' ( Adriatico Guest House - Cafeteria )
  - 11:00 Evolution of Paralell Programming Paradigms for Exascale Computing Platforms 1h30'
    
    Speaker: C. Cavazzoni (CINECA)
  - 12:30 Lunch Break 1h30' ( Adriatico Guest House - Cafeteria )
  - 14:00 Open Laboratory 2h0' ( Adriatico Guest House - Cafeteria )
    
    Speaker: S. De Gironcoli, C. Cavazzoni (SISSA, CINECA)
  - 16:00 Coffee Break 30' ( Adriatico Guest House - Cafeteria )
  - 16:30 Open Laboratory 2h0'
    
    Speaker: S. De Gironcoli, C. Cavazzoni (SISSA, CINECA)