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Parsl: Pervasive Parallel Programming in Python

High-level programming languages such as Python are increasingly used to provide intuitive interfaces to libraries written in lower-level languages and for assembling applications from various components. This migration towards orchestration rather than implementation, coupled with the growing need for parallel computing (e.g., due to big data and the end of Moore's law), necessitates rethinking how parallelism is expressed in programs. Here, we present Parsl, a parallel scripting library that augments Python with simple, scalable, and flexible constructs for encoding parallelism. These constructs allow Parsl to construct a dynamic dependency graph of components that it can then execute efficiently on one or many processors. Parsl is designed for scalability, with an extensible set of executors tailored to different use cases, such as low-latency, high-throughput, or extreme-scale execution. We show, via experiments on the Blue Waters supercomputer, that Parsl executors can allow Python scripts to execute components with as little as 5 ms of overhead, scale to more than 250000 workers across more than 8000 nodes, and process upward of 1200 tasks per second. Other Parsl features simplify the construction and execution of composite programs by supporting elastic provisioning and scaling of infrastructure, fault-tolerant execution, and integrated wide-area data management. We show that these capabilities satisfy the needs of many-task, interactive, online, and machine learning applications in fields such as biology, cosmology, and materials science.

parallel programming↗

ML-AMD/exa-pd

Exa-pd is a highly parallelizable workflow for constructing multi-element phase diagrams (PDs). It uses standard sampling techniques—molecular dynamics (MD) and Monte Carlo (MC)—as implemented in the LAMMPS package, to simultaneously sample multiple phases on a fine temperature–composition mesh for free-energy calculations. The workflow uses Parsl as a global controller to manage the MD/MC jobs to achieve massive parallelization with almost ideal scalability. The resulting free energies of both liquid and solid phases (including solid solutions) are then fed to CALPHAD modeling using the PYCALPHAD package for the construction of a multi-element PD.

Zhang, Feng [Ames Laboratory (AMES), Ames, IA (Uni↗

Task Parallelism to Optimize Performance of Environmental Modeling Software

Climate modeling is an integral part of environmental research, from studying rare phenomena to predicting future climate trends. The need for more accurate models is only growing, but as climate modeling capabilities advance, existing workflows require optimization to recoup performance. A solution comes in the form of task parallelism, a novel programming capability that provides an opportunity for optimization at execution time by allowing tasks to be executed in parallel, reducing runtime significantly. Using Parsl, an intuitive and scalable parallel scripting library for Python, we implement task parallelism within support software to aid in the continuous advancement of climate modeling technology.

54 ENVIRONMENTAL SCIENCES↗

Evidence for Tropopause Layer Moistening by Convection During CRYSTAL-FACE

Measurements and analysis of the impact of deep convection on tropopause layer moisture are easily confounded by difficulties making precise observations with sufficient spatial coverage before and after convective events and difficulties distinguishing between changes due to local convection versus large-scale advection. The interactions between cloud microphysics and dynamics in the convective transport of moisture into the tropopause layer also result in a sufficiently complex and poorly characterized system to allow for considerable freedom in theoretical models of stratosphere-troposphere exchange. In this work we perform detailed large-eddy simulations with an explicit cloud microphysics model to study the impact of deep convection on tropopause layer moisture profiles observed over southern Florida during CRYSTALFACE. For four days during the campaign (July 11, 16, 28, and 29) we initialize a 100-km square domain with temperature and moisture profiles measured prior to convection at the PARSL ground site, and initiate convection with a warm bubble that produces an anvil at peak elevations in agreement with lidar and radar observations on that day. Comparing the moisture field after the anvils decay with the initial state, we find that convection predominantly moistens the tropopause layer (as defined by minimum temperature and minimum potential temperature lapse rate), although some drying is also predicted in localized layers. We will also present results of sensitivity tests designed to separate the roles of cloud microphysics and dynamics.

Ackerman, A.↗