TY - GEN
T1 - Ensemble Simulations on Leadership Computing Systems
AU - Georgiadou, Antigoni
AU - Monge-Camacho, Henry
AU - Sohail, Tanvir
AU - Ghosh, Swarnava
AU - Parambathu, Arjun Valiya
AU - Asthagiri, Dilipkumar N.
AU - Bykov, Dmytro
AU - Athawale, Tushar
AU - Beck, Thomas L.
N1 - Publisher Copyright:
© 2024 IEEE.
PY - 2024
Y1 - 2024
N2 - Scientific productivity can be enhanced through workflow management tools, relieving large High Performance Computing (HPC) system users from the tedious tasks of scheduling and designing the complex computational execution of scientific applications. This paper presents a study on the usage of ensemble workflow tools to accelerate science using the Summit and Frontier supercomputing systems. The research aims to connect science domain simulations using Oak Ridge Leadership Computing Facility (OLCF) supercomputing platforms with ensemble workflow methods in order to accelerate HPC-enabled discovery and boost scientific impact. We present the coupling, porting and optimization of Radical-Cybertools on three applications: Chroma, NAMD and LAMMPS. The tools augment traditional HPC monolithic runs with a pilot scheduler. Lessons-learned are discussed for physics, biology and materials science applications. We discuss intrinsic limitations of coupling and porting ensemble workflow tools to applications that run on large HPC systems. The origins of technical challenges and their solutions developed during the implementation process are discussed. Data management strategies, OLCF's policies for ensembles, and natively supported workflow tools are also summarized.1
AB - Scientific productivity can be enhanced through workflow management tools, relieving large High Performance Computing (HPC) system users from the tedious tasks of scheduling and designing the complex computational execution of scientific applications. This paper presents a study on the usage of ensemble workflow tools to accelerate science using the Summit and Frontier supercomputing systems. The research aims to connect science domain simulations using Oak Ridge Leadership Computing Facility (OLCF) supercomputing platforms with ensemble workflow methods in order to accelerate HPC-enabled discovery and boost scientific impact. We present the coupling, porting and optimization of Radical-Cybertools on three applications: Chroma, NAMD and LAMMPS. The tools augment traditional HPC monolithic runs with a pilot scheduler. Lessons-learned are discussed for physics, biology and materials science applications. We discuss intrinsic limitations of coupling and porting ensemble workflow tools to applications that run on large HPC systems. The origins of technical challenges and their solutions developed during the implementation process are discussed. Data management strategies, OLCF's policies for ensembles, and natively supported workflow tools are also summarized.1
UR - http://www.scopus.com/inward/record.url?scp=85217185255&partnerID=8YFLogxK
U2 - 10.1109/SCW63240.2024.00059
DO - 10.1109/SCW63240.2024.00059
M3 - Conference contribution
AN - SCOPUS:85217185255
T3 - Proceedings of SC 2024-W: Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis
SP - 394
EP - 401
BT - Proceedings of SC 2024-W
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 2024 Workshops of the International Conference for High Performance Computing, Networking, Storage and Analysis, SC Workshops 2024
Y2 - 17 November 2024 through 22 November 2024
ER -