Chem Compute Computational Chemistry Science Gateway

Mark Perri, Sonoma State University

0000-0002-5007-1187

ACCESS Allocation Request CDA170003

CoPI: Kristina Closser California State University-Fresno
Abstract: ChemCompute (chemcompute.org) offers free cloud-based computational resources to chemistry students to facilitate computational experiments in advanced topics in quantum mechanics, molecular dynamics, and Jupyter Notebook based data analysis. This website was created in 2014 and has been regularly updated. Since 2014 over 175,000 students have performed 1.1 million computational chemistry jobs using NSF-provided XSEDE and ACCESS supercomputer resources through ChemCompute. This work will expand capabilities for research, develop new curriculum, and create a community of faculty using the site. Course-based undergraduate research experiences (CUREs) will be developed where chemistry students conduct novel research on computational chemistry projects or projects combining both experiment and theory. Data will be collected assessing the effects of ChemCompute on student engagement and confidence in using computers to solve chemical problems. Faculty workshops will also lead to the development of new content for teaching computational chemistry and the creation of a user community. Students will also develop computational skills valued in STEM graduate studies and in the workforce.

Allocations:

2025 Indiana Jetstream2 CPU 1,031,766.0 SUs
2025 Indiana Jetstream2 GPU 70,000.0 SUs
2025 Indiana Jetstream2 Storage 70,000.0 GB
2025 PSC Bridges-2 GPU (PSC Bridges-2 GPU) 1,000.0 GPU Hours
2025 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 382,496.0 Core-hours
2025 PSC Bridges-2 Storage (PSC Ocean) 1,000.0 GB
2025 SDSC Expanse CPU 482,046.0 Core-hours
2025 SDSC Expanse GPU 2,000.0 GPU Hours
2025 SDSC Expanse Projects Storage 1,000.0 GB
The estimated value of these awarded resources is $43,433.21. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2024 Indiana Jetstream2 CPU 902,900.0 SUs
2024 Indiana Jetstream2 GPU 87,474.0 SUs
2024 Indiana Jetstream2 Storage 70,000.0 GB
2024 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 266,452.0 Core-hours
2024 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2024 SDSC Expanse CPU 317,088.0 Core-hours
2024 SDSC Expanse GPU 1,916.0 GPU Hours
2024 SDSC Expanse Projects Storage 500.0 GB
The estimated value of these awarded resources is $42,542.85. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
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2023 Indiana Jetstream2 CPU 475,000.0 SUs
2023 Indiana Jetstream2 GPU 275,000.0 SUs
2023 Indiana Jetstream2 Storage 30,000.0 GB
2023 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 267,500.0 Core-hours
2023 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2023 SDSC Expanse CPU 351,500.0 Core-hours
2023 SDSC Expanse GPU 928.0 GPU Hours
2023 SDSC Expanse Projects Storage 500.0 GB
The estimated value of these awarded resources is $73,348.80. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2022 Indiana Jetstream2 CPU 415,360.0 SUs
2022 Indiana Jetstream2 GPU 205,000.0 SUs
2022 Indiana Jetstream2 Storage 8,000.0 GB
2022 IU/TACC (Jetstream) 10,000.0 SUs
2022 PSC Bridges-2 GPU (PSC Bridges-2 GPU) 3,142.0 GPU Hours
2022 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 175,023.0 Core-hours
2022 PSC Bridges-2 Storage (PSC Ocean) 150.0 GB
2022 SDSC Expanse CPU 175,023.0 Core-hours
2022 SDSC Expanse GPU 5,000.0 GPU Hours
2022 SDSC Expanse Projects Storage 150.0 GB
The estimated value of these awarded resources is $58,366.39. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2021 Indiana Jetstream2 CPU 1,000,000.0 SUs
2021 Indiana Jetstream2 Storage 5,000.0 GB
2021 IU/TACC (Jetstream) 428,025.0 SUs
2021 IU/TACC Storage (Jetstream Storage) 3,000.0 GB
2021 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 112,500.0 Core-hours
2021 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2021 SDSC Expanse CPU 112,500.0 Core-hours
2021 SDSC Expanse Projects Storage 500.0 GB
The estimated value of these awarded resources is $26,844.50. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2020 IU/TACC (Jetstream) 209,405.0 SUs
2020 IU/TACC Storage (Jetstream Storage) 1,500.0 GB
2020 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 24,037.0 Core-hours
2020 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2020 PSC Regular Memory (Bridges) 106,242.63 SUs
2020 SDSC Dell Cluster with Intel Haswell Processors (Comet) 137,500.0 SUs
2020 SDSC Medium-term disk storage (Data Oasis) 500.0 GB
The estimated value of these awarded resources is $9,269.56. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2019 IU/TACC (Jetstream) 225,000.0 SUs
2019 IU/TACC Storage (Jetstream Storage) 3,000.0 GB
2019 PSC Regular Memory (Bridges) 90,000.0 SUs
2019 PSC Storage (Bridges Pylon) 500.0 GB
2019 SDSC Dell Cluster with Intel Haswell Processors (Comet) 75,625.0 SUs
2019 SDSC Medium-term disk storage (Data Oasis) 500.0 GB
The estimated value of these awarded resources is $8,074.88. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2018 IU/TACC (Jetstream) 208,000.0 SUs
2018 IU/TACC Storage (Jetstream Storage) 200.0 GB
2018 PSC Regular Memory (Bridges) 55,000.0 SUs
2018 PSC Storage (Bridges Pylon) 500.0 GB
2018 SDSC Dell Cluster with Intel Haswell Processors (Comet) 55,000.0 SUs
2018 SDSC Medium-term disk storage (Data Oasis) 500.0 GB
The estimated value of these awarded resources is $6,475.25. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2017 IU/TACC (Jetstream) 150,000.0 SUs
2017 IU/TACC Storage (Jetstream Storage) 50.0 GB
2017 PSC Regular Memory (Bridges) 25,000.0 SUs
2017 PSC Storage (Bridges Pylon) 500.0 GB
2017 SDSC Dell Cluster with Intel Haswell Processors (Comet) 25,000.0 SUs
2017 SDSC Medium-term disk storage (Data Oasis) 500.0 GB
The estimated value of these awarded resources is $4,163.25. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.

Other Titles:

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Chem Compute Undergraduate Computational Chemistry Science Gateway
Chemcompute Undergraduate Computational Chemistry Science Gateway