Discussion Overview
The discussion centers on the availability of compute clusters for researchers without university affiliations, specifically for running Density Functional Theory (DFT) simulations. Participants explore various options for accessing computational resources, including public facilities, cloud services, and alternative computing setups.
Discussion Character
- Exploratory
- Technical explanation
- Debate/contested
Main Points Raised
- One participant inquires about public access compute clusters for DFT simulations, referencing Brookhaven Lab's facilities as a potential model.
- Another suggests contacting the UT Austin TACC center, noting potential funding requirements and the possibility of sponsorship from the participant's former department.
- A participant mentions their current limitations with personal computing resources, specifically RAM constraints for simulations involving amorphous materials.
- Concerns are raised about the challenges of accessing XSEDE resources without NSF funding.
- Cloud computing options such as AWS, Google Cloud, and Azure are proposed as alternatives, with one participant providing cost estimates for AWS services.
- Discussion includes the idea of building a supercomputer using Raspberry Pi boards, although one participant argues that this may not be efficient compared to using cloud GPU services.
- Another participant suggests running a CUDA version of Quantum Espresso for better efficiency, indicating a preference for GPU computing.
Areas of Agreement / Disagreement
Participants express a range of views on the best options for accessing computational resources, with no consensus on a single solution. Some advocate for cloud services, while others consider alternative setups like Raspberry Pi or specific software optimizations.
Contextual Notes
Participants express varying assumptions about funding availability, the efficiency of different computing methods, and the specific requirements of their simulations, which may affect their recommendations.
Who May Find This Useful
Researchers seeking computational resources for DFT simulations, particularly those without university affiliations, and individuals interested in cloud computing or alternative computing setups.