Engineering topics
Chow, Edmond
Publications and source records attributed to Chow, Edmond.
Parallel scalability of Hartree–Fock calculations
Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree–Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.
Characterizing Application Runtime Behavior from System Logs and Metrics
Large-scale systems are heavily shared resource environments where a mix of applications are launched concurrently competing for network and storage resources. It is essential to characterize the runtime behavior of these applications for provisioning system resources and understanding the impact of application s performance when competing for resources. In this paper, we study the use of zero- and low-overhead system logs and other system metric data for characterizing the runtime behavior of several applications. We present our preliminary work on estimating individual application s I/O demands by observing file system usage pattern over multiple runs, and interpreting application s network utilization characteristics by observing link-layer error logs. We also present preliminary findings on using such information in making context-sensitive scheduling decisions that minimize potentially negative interactions between applications competing for shared resources. Our analysis is based on four months of system log data collected on one of the world s largest supercomputing facilities, the Jaguar XT5 petaflop system at Oak Ridge National Laboratory.