Analyzing the Performance and Accuracy of Lossy Checkpointing on Sub-Iteration of NWChem


Future exascale systems are expected to be characterized by more frequent failures than current petascale systems. This places increased importance on the application to minimize the amount of time wasted due to recompution when recovering from a checkpoint. Typically HPC application checkpoint at iteration boundaries. However, for applications that have a high per-iteration cost, checkpointing inside the iteration limits the amount of re-computation. This paper analyzes the performance and accuracy of using lossy compressed check-pointing in the computational chemistry application NWChem. Our results indicate that lossy compression is an effective tool for reducing the sub-iteration checkpoint size. Moreover, compression error tolerances that yield acceptable deviation in accuracy and iteration count are quantified.

Meeting Name

2019 IEEE/ACM 5th International Workshop on Data Analysis and Reduction for Big Scientific Data, DRBSD-5 @ SC'19 (2019: Nov. 17, Denver, CO)


Computer Science


This material is based upon work supported by the National Science Foundation under Grant No. SHF-1910197 and Grant No. SHF-1619253. This work is supported by the US Department of Energy under subaward No. 9F-60179. This research was supported by the Exascale Computing Project (ECP), Project Number: 17-SC-20-SC. The material was supported by the U.S. Department of Energy, Office of Science, under contract DEAC02- 06CH11357.

Keywords and Phrases

Checkpoint-Restart; Coupled-Cluster Singles and Doubles; Lossy Data Compression; NWChem

International Standard Book Number (ISBN)


Document Type

Article - Conference proceedings

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© 2019 Association for Computing Machinery (ACM), All rights reserved.

Publication Date

01 Nov 2019