Anton 2 Training Workshop

Thursday, December 6, 2018

Pittsburgh Supercomputing Center, 300 S. Craig St., Pittsburgh PA

 

Application deadline: Friday, November 9

 

This workshop is invitation-only and specifically targeted to PIs who have been awarded an allocation of computer time on the Anton 2 supercomputer at the PSC.

The Anton 2 workshop at PSC will cover all aspects of running MD simulations on Anton 2, such as preparing and running simulations and analyzing MD trajectories generated on Anton 2. In addition to lectures, there will be a hands-on session in the afternoon during which participants can prepare and conduct test-runs of their originally proposed system for the full 128-node Anton 2 machine. Thus it is crucial that all participants bring an equilibrated version of their proposed system with them to the workshop, preferably one that has been equilibrated for several nanoseconds. The equilibrated systems need to be in Desmond dms format which is the input file format used by Anton 2 (this is also the format used by the Desmond MD package).

All invited PIs are strongly encouraged to attend or send a representative from their group since the workshop will provide necessary training for the production Anton 2 machine.

Seats are limited and due to space limitations we can only accommodate one representative from each group.  Applicants will be informed regarding their application status by mid-November.

If you have any questions, please contact Michelle Devlin at mdevlin@psc.edu.

Apply

The application deadline has passed.

Agenda

The agenda is subject to change.

8:00 - 8:20 Continental Breakfast
8:20 - 8:30 Welcome and Introduction
8:30 - 9:00 Anton 2 Overview
9:00 - 10:00 Preparing and Running Simulations on Anton 2
10:00 - 10:15 Break
10:15 - 11:00 Force Fields and Custom Parameters
11:00 - 11:45 Handling of Anton 2 Simulation Trajectories
11:45 - 12:00 Q & A
12:00 - 12:45 Lunch
12:45 - 5:00 Hands-on Session