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Engagements tagged ACCESS-allocations

Bayesian nonparametric ensemble air quality model predictions at high spatio-temporal daily nationwide  1 km grid cell
Columbia University

I aim to run a Bayesian Nonparametric Ensemble (BNE) machine learning model implemented in MATLAB. Previously, I successfully tested the model on Columbia's HPC GPU cluster using SLURM. I have since enabled MATLAB parallel computing and enhanced my script with additional lines of code for optimized execution. 

I want to leverage ACCESS Accelerate allocations to run this model at scale.

The BNE framework is an innovative ensemble modeling approach designed for high-resolution air pollution exposure prediction and spatiotemporal uncertainty characterization. This work requires significant computational resources due to the complexity and scale of the task. Specifically, the model predicts daily air pollutant concentrations (PM2.5​ and NO2 at a 1 km grid resolution across the United States, spanning the years 2010–2018. Each daily prediction dataset is approximately 6 GB in size, resulting in substantial storage and processing demands.

To ensure efficient training, validation, and execution of the ensemble models at a national scale, I need access to GPU clusters with the following resources:

  • Permanent storage: ≥100 TB
  • Temporary storage: ≥50 TB
  • RAM: ≥725 GB

In addition to MATLAB, I also require Python and R installed on the system. I use Python notebooks to analyze output data and run R packages through a conda environment in Jupyter Notebook. These tools are essential for post-processing and visualization of model predictions, as well as for running complementary statistical analyses.

To finalize the GPU system configuration based on my requirements and initial runs, I would appreciate guidance from an expert. Since I already have approval for the ACCESS Accelerate allocation, this support will help ensure a smooth setup and efficient utilization of the allocated resources.

Status: Complete
Modelling conformational heterogeneity for human glutamine synthetase variants
San Francisco State University

Hi!

I want to use EMMIVox molecular dynamics based ensemble refinement to model into multiple cryoEM maps that my lab has generated. I am a collaborator of Max Bonomi (PI behind EMMIVox) but also want to be able to do this independently. We have pre-processed single-refinement models but need multiple GPUs to run the ensemble refinement. I am new to NSF ACCESS and also new to ensemble refinement/molecular dynamics in general. Specifically, I need help to:

  • Allocate Resources (which is best/how much is needed)
  • Software Installation (plumed dependencies and the software in the github link)
  • Job running/management 

I am running this part of the project myself and have not staffed this project yet with a student; so a mentor would be working directly with me. I would like assistance to run this procedure through at least once so that I can reach independence and start training my students to implement it.

Thank you so much in advance for any help and considering whether the MATCH+ program would be suitable for this project. 

All the best,

Eric

Status: On Hold