Meeting Notes 01-05-2023

Minutes of SBI-FAIR May 1, 2023, Meeting

Present: Geoffrey Fox, Gregor von Laszewski, Przemek Porebski, Kamil Iskra, Xiaodong Yu, Baixi Sun. Vikram Jadhao, Piotr Luszczek,

Regrets: Shantenu Jha

Virginia Geoffrey noted continued progress with the new Virtual Tissue surrogate using UNet and periodic boundary conditions. Interesting that UNet mimics multigrid PDE methods. Przemyslaw still disentangling from other work but will start very soon. Several (50 in 2 weeks) undergraduate and incoming graduate student research requests. Surrogate OSMIBench progress and will integrate with SABATH. Geoffrey asked what surrogates are available to work on now.

Rutgers

Not presented

Indiana University

Vikram discussed progress. Ions in confinement code will be sent to UVA. Discussed sensitivity to training data showing the need for some but not all samples in a region.

https://pubs.acs.org/doi/10.1021/acs.jctc.2c01282 and PDF is

Studied interpolation; extend to extrapolation

Speedup study – the factor of 2 if one drops every other point and replace them by a small fraction of these interpolations

Argonne

The SOLAR paper was rejected.

Baixi presented their new results with a focus on data compression (for second-order optimization)

Aggregate Broadcast as previously latency dominated

Float32 versus Float64 inversion error (eigensolution versus inversion)

Some tasks are sensitive to precision.

Submitted to SC23; will share with people

Communicated Light Source Surrogates PtychoNN and AutoPhaseNN to the FAIR main repository. Baixi asked Dr. Cherukara (from ANL) and got permission about which can be available to the public.

• Currently, PtychoNN has the Code, trained model weights, training, and test data on GitHub: https://github.com/mcherukara/PtychoNN.
• AutophaseNN has Code, trained models, and test data available on GitHub: https://github.com/YudongYao/AutoPhaseNN.

Specifically, they implemented PytchoNN using PyTorch Distributed Data-Parallel (DDP)

See Onedrive FAIR Or please use this google drive link:

https://drive.google.com/drive/folders/1c2HGFBiymJUu9yaUTW5K-dIOoemxOfjN?usp=sharing These have the same readme and Python files

Tennessee

Piotr presented CUDA 10 versus CUDA 11

SABATH Cosmoflow small dataset working. Move to

• Earthquake
• OSMIBench

Gregor described progress with Friday May 14 1 pm meeting with Wes Brewer

Gregor recommends exchanging Docker or Singularity definition files

SABATH could create the container image