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Massively scalable workflows for quantum chemistry: BigChem and ChemCloud.

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Bibliographic Details
Title: Massively scalable workflows for quantum chemistry: BigChem and ChemCloud.
Authors: Hicks, Colton B., Martinez, Todd J.
Source: Journal of Chemical Physics; 4/14/2024, Vol. 160 Issue 14, p1-18, 18p
Subject Terms: QUANTUM chemistry, COMPUTATIONAL chemistry, DISTRIBUTED computing, CLOUD computing, STRUCTURAL analysis (Engineering), APPLICATION program interfaces, MICROSOFT Azure
Company/Entity: AMAZON Web Services Inc.
Abstract: Electronic structure theory, i.e., quantum chemistry, is the fundamental building block for many problems in computational chemistry. We present a new distributed computing framework (BigChem), which allows for an efficient solution of many quantum chemistry problems in parallel. BigChem is designed to be easily composable and leverages industry-standard middleware (e.g., Celery, RabbitMQ, and Redis) for distributed approaches to large scale problems. BigChem can harness any collection of worker nodes, including ones on cloud providers (such as AWS or Azure), local clusters, or supercomputer centers (and any mixture of these). BigChem builds upon MolSSI packages, such as QCEngine to standardize the operation of numerous computational chemistry programs, demonstrated here with Psi4, xtb, geomeTRIC, and TeraChem. BigChem delivers full utilization of compute resources at scale, offers a programable canvas for designing sophisticated quantum chemistry workflows, and is fault tolerant to node failures and network disruptions. We demonstrate linear scalability of BigChem running computational chemistry workloads on up to 125 GPUs. Finally, we present ChemCloud, a web API to BigChem and successor to TeraChem Cloud. ChemCloud delivers scalable and secure access to BigChem over the Internet. [ABSTRACT FROM AUTHOR]
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Database: Complementary Index
Description
Abstract:Electronic structure theory, i.e., quantum chemistry, is the fundamental building block for many problems in computational chemistry. We present a new distributed computing framework (BigChem), which allows for an efficient solution of many quantum chemistry problems in parallel. BigChem is designed to be easily composable and leverages industry-standard middleware (e.g., Celery, RabbitMQ, and Redis) for distributed approaches to large scale problems. BigChem can harness any collection of worker nodes, including ones on cloud providers (such as AWS or Azure), local clusters, or supercomputer centers (and any mixture of these). BigChem builds upon MolSSI packages, such as QCEngine to standardize the operation of numerous computational chemistry programs, demonstrated here with Psi4, xtb, geomeTRIC, and TeraChem. BigChem delivers full utilization of compute resources at scale, offers a programable canvas for designing sophisticated quantum chemistry workflows, and is fault tolerant to node failures and network disruptions. We demonstrate linear scalability of BigChem running computational chemistry workloads on up to 125 GPUs. Finally, we present ChemCloud, a web API to BigChem and successor to TeraChem Cloud. ChemCloud delivers scalable and secure access to BigChem over the Internet. [ABSTRACT FROM AUTHOR]
ISSN:00219606
DOI:10.1063/5.0190834