Chem Compute Undergraduate Computational Chemistry Science Gateway

Mark Perri, Sonoma State University

0000-0002-5007-1187

ACCESS Allocation Request CDA170003

Abstract: ChemCompute.org is a website where students can perform advanced calculations for Chemistry. Students can predict properties of molecules, simulate how they move, and how they react to light. ChemCompute enables these students to gain access to supercomputers to use for science research. It promotes broad access to advanced educational resources for free. Before ChemCompute, students or Universities had to pay for access to similar programs, which meant those who couldn’t pay were at a disadvantage. Now, all students can have equal access to advanced computational chemistry programs. The proposed changes will make the website more accessible and expand its usability for research. This project will also support the development of a community of teachers and the creation of additional resources for both education and research in computational chemistry.

Allocations:

2024 Indiana Jetstream2 CPU 875,000.0 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 1,421.0 GPU Hours
2024 SDSC Expanse Projects Storage 500.0 GB
The estimated value of these awarded resources is $41,774.70. 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.
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.
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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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Chemcompute Undergraduate Computational Chemistry Science Gateway