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A 3-day VASP Workshop at NERSC

November 9, 2016

NERSC will host a three-day workshop for the widely used materials science code, VASP, from Wednesday November 9, 2016  to Friday November 11, 2016 at the CRT building, Room 3101,  at the Lawrence Berkeley National Laboratory, Berkeley, CA. The presenter will be Martijn Marsman from University of Vienna, who is one of the main developers of the VASP code. The purpose of this workshop is to help VASP users at NERSC to learn and use VASP more efficiently at NERSC, and also to help them get ready for Cori Phase II, the Intel KNL based Cray XC system, which will be available to all NERSC users in next allocation year. The workshop features lectures and extensive hands-on tutorials with the MPI + OpenMP hybrid VASP code, and will be beneficial to all VASP users (from beginners to advanced users). The workshop will be open to both in-person and remote attendees. The in-person attendees will have a chance to work with the MPI + OpenMP hybrid VASP code on Cori Phase II system, and address questions and problems directly to Dr. Marsman. 

Agenda Overview

There will be lectures in the morning, and hands-on tutorials in the afternoon. The workshop will be held in Building 59 Conference Room 3101 in the Lawrence Berkeley National Laboratory. The workshop materials can be found at  http://cms.mpi.univie.ac.at/wiki/index.php/NERSC_Berkeley_2016 . Note, the presentation slides may still be updated during the workshop. We will provide all presentation slides, videos and hands-on materials in this website after the workshop.  

1st day (Wednesday, 11/9/2016) (Remote attendees: Join the meeting at https://zoom.us/j/530302354)

TimeTopicPresenter(s)
8:00 am - 8:45 am     Morning refreshment   
8:45 am - 9:00 am Welcome and Safety minutes  
 
9:00 am - 10:30 am Basics: DFT, plane waves, PAW method, electronic minimization (Lecture) Martijn Marsman
10:30 am - 11:00 am Morning break  
11:00 am - 12:15 pm Basics: DFT, plane waves, PAW method, electronic minimization (Lecture, continued) Martijn Marsman 
12:15 pm - 1:30 pm Lunch break (Lunch is provided)  
1:30 pm - 3:00 pm Atoms and molecules (Hands-on) Martijn Marsman, Zhengji Zhao, Steve Leak, Brandon Cook, Woo-Sun Yang
  
3:00 pm - 3:30 pm Afternoon break
3:30 pm - 5:00 pm Simple bulk systems(Hands-on)

2nd day (Thursday, 11/10/2016)  (Remote attendees: Join the meeting at https://zoom.us/j/530302354)

TimeTopicPresenter(s)
8:00 am - 9:00 am Morning refreshment  
9:00 am - 10:30 am Hybrid functionals  (Lecture) Martijn Marsman
10:30 am - 10:45 am Morning break  
10:45 am - 12:15 pm Dielectric response: Perturbation theory, linear response, and finite electric fields (Lecture) Martijn Marsman
12:15 pm - 1:30 pm Lunch break (Lunch is provided)  
1:30 pm - 3:00 pm  A bit of surface science (Hands-on) Martijn Marsman, Zhengji Zhao, Steve Leak, Brandon Cook, Woo-Sun Yang
  
3:00 pm - 3:30 pm Afternoon break
3:30 pm - 5:00 pm Dielectric properties and RPA (Hands-on)

 3rd day (Friday, 11/11/2016)  (Remote attendees: Join the meeting at https://zoom.us/j/530302354)

TimeTopicPresenter(s)
8:00 am - 9:00 am Morning refreshment  
9:00 am - 10:30 am Beyond DFT: the Random-Phase-Approximation (GW and ACFDT) (Lecture) Martijn Marsman
10:30 am - 11:00 am Morning break   
10:30 am - 11:15 am HPC considerations: parallelisation Martijn Marsman
11:15 am - 12:15 pm Q/A session (questions, feedback, comments, wish list, etc.) Martijn Marsman and attendees
12:15 pm - 1:30 pm Lunch break (Lunch is provided)  
1:30 pm - 2:15 pm Running Hybrid VASP on Cori (Haswell and KNL nodes) Zhengji Zhao
  
2:15pm - 3:00 pm Hands-on Martijn Marsman, Zhengji Zhao, Steve Leak, Brandon Cook, Woo-Sun Yang
3:00 pm - 3:30 pm Afternoon break
3:30 pm - 5:00 pm Hands-on

Registration is free, but we need you to register for planning purposes and to assure your spot. Please fill out the short Registration Form. The space is limited, so you are encouraged to register as soon as you can. Registration for in-person attendance will be closed on as soon as the space is filled up. Remote participants please use the remote connection info below. 

Note, the in person registration has been closed. The remote registration will remain open until 11/9/2016.

Registration was closed as of 11/9/2016.  

In Person and Remote Connection Information

This event will be presented both online using Zoom technology and in person at NERSC/LBNL (visitor info) in Berkeley, CA.  The workshop will be held at Building 59, Room 3101 (CRT Building, aka Wang Hall) on Wednesday, November 9, 2016 to Friday November 11, 2016.

In person attendee guide is available here

Remote Connection info is available here.

Presentation Materials

Presentation slides for the workshop and the hands-on materials are available at  http://cms.mpi.univie.ac.at/wiki/index.php/NERSC_Berkeley_2016 . In addition, they are also available in the Downloads section below. The presentation videos are available at the NERSC youtube training site as well (the playlist for VASP workshop videos is at http://www.youtube.com/playlist?list=PL20S5EeApOSumWZkzsaYxAvozjvFZ3ks4). For the individual videos,

Basics: DFT, plane waves, PAW ..., Part 1, http://www.youtube.com/watch?v=vJkNv095Aj8&t=3s

Basics: DFT, plane waves, PAW ..., Part 2, http://www.youtube.com/watch?v=dVguc4W1hrQ&t=180s

Hybrid Functionals, http://www.youtube.com/watch?v=OQhRYzWAGfk&t=20s

Dielectric Response, http://www.youtube.com/watch?v=rnXnqDvaSNo&t=18s

Beyond DFT (GW and ACFDT), http://www.youtube.com/watch?v=7Vt3s8WWGCU&t=5s

VASP Workshop at NERSC: Parallelization, http://www.youtube.com/watch?v=4i-mKC5wvWQ

Downloads