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SPLASH 2017
Sun 22 - Fri 27 October 2017 Vancouver, Canada

The Rapid Alloy Method for Producing Accurate, General Empirical potential generation toolkit (RAMPAGE) is a program for fitting multicomponent interatomic potential functions for metal alloys. In this paper, we describe a collaborative effort between domain scientists and performance engineers to improve the parallelism, scalability, and maintainability of the code. We modified RAMPAGE to use the Message Passing Interface (MPI) for communication and synchronization, to use more than one MPI process when evaluating candidate potential functions, and to have its MPI processes execute functionality that was previously executed by external non-MPI processes. We ported RAMPAGE to run on the Eos and Titan Cray systems of the United States Department of Energy (DOE)‘s Oak Ridge Leadership Computing Facility (OLCF), and the Cori and Edison systems at the DOE’s National Energy Research Scientific Computing Center (NERSC). Our modifications resulted in a $7\times$ speedup on 8 Eos system nodes, and scalability up to 2048 processes on the Cori system with Intel Knights Landing processors. To improve maintainability of the RAMPAGE source code, we introduced several software engineering best practices to the RAMPAGE developers’ workflow.

Mon 23 Oct

Displayed time zone: Tijuana, Baja California change

10:30 - 12:00
Session2: Software performance engineeringSEPS at Brighton
Chair(s): Pablo de Oliveira Castro University of Versailles, France
10:30
30m
Talk
MALT, A Malloc Tracker
SEPS
Sébastien Valat CERN, Andres S. Charif-Rubial Université de Versailles Saint-Quentin, William Jalby Université de Versalles
11:00
30m
Talk
Performance Analysis and Optimization of the RAMPAGE Metal Alloy Potential Generation Software
SEPS
Philip C. Roth Oak Ridge National Laboratory, Hongzhang Shan Lawrence Berkeley National Laboratory, David Riegner The Ohio State University, Nikolas Antolin The Ohio State University, Sarat Sreepathi Oak Ridge National Laboratory, Leonid Oliker Lawrence Berkeley National Laboratory, Samuel Williams Lawrence Berkeley National Laboratory, Shirley Moore Oak Ridge National Laboratory, Wolfgang Windl The Ohio State University
11:30
30m
Talk
The Influence of HPCToolkit and Score-P on Hardware Performance Counters
SEPS
Jan-Patrick Lehr Graduate School of Computational Engineering, TU Darmstadt, Christian Iwainsky Competence Center for High-Performance Computing in Hessian, TU Darmstadt, Christian Bischof Scientific Computing, TU Darmstadt