Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

Hicks, Colton B.; Martinez, Todd J.

doi:10.1063/5.0190834

Title: Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

Journal Article · 09 April 2024 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0190834 · OSTI ID:2371584

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SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Institute (PULSE); Stanford Univ., CA (United States); SLAC
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Institute (PULSE); Stanford Univ., CA (United States)

Electronic structure theory, i.e., quantum chemistry, is the fundamental building block for many problems in computational chemistry. Here 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.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); US Department of the Navy, Office of Naval Research (ONR)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 2371584

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 160; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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97 MATHEMATICS AND COMPUTING
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Title: Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

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