Applications & Benchmarks Working Group Monthly Seminars
Date | Host | Attn | Speaker | Title |
Oct 23, 2020 | CSC | 20 | Georgios Markomanolis | Towards a Benchmark Methodology |
| | CSCS | | Anton Kozhevnikov | HPC libraries for the electronic structure domain |
Nov 27, 2020 | JFZ | 27 | Andreas Herten | Enabling Applications for one of Europe’s Largest GPU Systems: The JUWELS Booster Early Access Program |
| | | | Jaro Hokkanen | Performance portability on HPC accelerator architectures with modern techniques: The ParFlow blueprint |
Jan 21, 2021 | AIST | 16 | Peng Chen | High-resolution Image Reconstruction on ABCI supercomputer |
| | | | Hiroki Kanazashi | Optimizing Data Allocations to Optane DCPMM and DRAM for Billion-Scale Graphs |
Feb 26, 2021 | RIKEN | 19 | Naoki Yoshioka | Simulation of quantum circuits in classical supercomputers |
| | | | Makoto Tsubokura | Viral Droplet/Aerosol Dispersion Simulation on the Supercomputer “Fugaku” and Fight Back against COVID-19 |
Mar 26, 2021 | ORNL | 20 | Norbert Podhorszki | Codesign of I/O for Exascale data: Enhancing ADIOS for extreme-scale data movement |
| | | | Scott Klasky | MGARD: Hierarchical Compression of Scientific Data |
Apr 22, 2021 | NCI | 10 | Rui Yang | Jupyter-Dask based python framework |
| | | | Matthew Downton | Experience scaling bioinformatics pipelines at NCI |
Jun 25, 2021 | Univ Tokyo | 22 | Yohei Miki | Gravitational octree code performance on NVIDIA A100 |
| | | | Naoyuki Onodera | GPU acceleration of tracer dispersion simulation using the locally mesh-refined lattice Boltzmann method |
Jul 23, 2021 | ANL | 24 | Ye Luo | Enabling Performance Portable QMCPACK on Exascale Supercomputers |
| | | | JaeHyuk Kwack | Porting GAMESS RI-MP2 mini-app from CPU to GPU with roofline performance analysis |
Aug 26, 2021 | LLNL | 7 | Sam Jacobs Brian Van Essen | A Scalable Deep Learning Toolkit for Leadership-class Large Scale Scientific Machine
Learning |
| | | | Stephanie Brink Olga Pearce | Pinpointing Performance Bottlenecks with Hatchet |
Oct 22, 2021 | CEA | 13 | Luigi Genovese | Broadening the scope of large-scale DFT calculations |
Dec 3, 2021 | KTH | 22 | Niclas Jansson | Refactoring legacy Fortran applications to leverage modern heterogeneous architectures in extreme-scale CFD |
| | | | Szilárd Páll | Bringing GROMACS to exascale-generation heterogeneous architectures |
Feb 24, 2022 | Tokyo Tech | | | |
Mar 25, 2022 | RIKEN | 8 | Takami Tohyama | Applications of time-dependent density-matrix renormalization group to strongly correlated electron systems |
| | | | Kenta Sueki | Ensemble Kalman Filter-Based Parameter Estimation for Atmospheric Models: Parameter Uncertainty for Reliable and Efficient Estimation |
Apr 22, 2022 | LLNL | 19 | Brian Van Essen | Second-order Optimization with Sub-graph Parallelism on LBANN for COVID-19 Small Molecule Drug Design |
May 26, 2022 | AIST | | Erik Deumens | High-Performance Computing in the World of Data and Artificial Intelligence |
| | | | Ricardo Macedo | Building User-level Storage Data Planes with PAIO |
Jun 24, 2022 | Univ Tokyo | 12 | Kohei Fujita | GPU porting of implicit solver with Green’s function-based neural networks |
| | | | Yohei Miki | Porting N-body code to AMD GPU and performance evaluation |
Jul 22, 2022 | JFZ | 18 | Dennis Willsch | Jülich Universal Quantum Computer Simulator |
| | | | Bartosz Kostrzewa | Enabling state-of-the-art lattice QCD simulations using a legacy code on life support and the QUDA library |
Sep 1, 2022 | ORNL | 20 | Bronson Messer | An Introduction to the Frontier: Building and Using the World’s First Exascale Computer |
Sep 23, 2022 | CSCS | | Sebastian Keller | Cornerstone Octree: domain decomposition on GPUs for particle-based simulations |
Oct 28, 2022 | CSC | 12 | Martti Louhivuori, Cristian-Vasile Achim Jaro Hokkanen | LUMI GPU porting of three scientific applications |
Dec 1, 2022 | NCI | 8 | Ben Evans | Data Science and AI/ML activities at ANU |
| | | | Rui Yang | Data science and AI/ML software |
| | | | Maruf Ahmed | FourCastNet, IceNet, and ImageNet |
Jan 27, 2023 | Tokyo Tech | | Rio Yokota | Training large vision+language models as an INCITE project |
| | | | Qianxiang Ma | Scalable Linear Time Dense Direct Solver for 3-D Problems Without Trailing Sub-Matrix Dependencies |
Mar 23, 2023 | ORNL | 11 | Woong Shin | Post-Exascale HPC Energy Efficiency – Increasing Energy Awareness |
Apr 28, 2023 | RIKEN | | Andrès Xavier Rubio Proano | Performance Metrics for Managing Heterogeneous Memory in HPC Applications |
| | | | Eisuke Kawashima | Development of Massively Parallelized Quantum Chemical Software NTChem on Fugaku |
May 26, 2023 | ANL | 16 | Justin Wozniak | Deep Learning Workflows with CANDLE |
Jun 22, 2023 | Univ Tokyo | 11 | Kazuya Yamazaki | Porting an atmospheric model to GPUs using OpenACC |
| | | | Ryohei Kobayashi | Accelerating astrophysics simulation with GPUs and FPGAs |
Jul 28, 2023 | CSCS | | Raffaele Solcà Mikael Simberg | Experiences with C++ std::execution: DLA-Future |
Aug 25, 2023 | CSC | | Martti Louhivuori | Header Only Porting: a light-weight header-only library for CUDA/HIP porting |
Oct 27, 2023 | LLNL | 8 | Tom Stitt | Experiences porting the LLNL multi-physics code Marbl to AMD GPUs on El Capitan Early Access Systems |
| | | | Aaron Skinner | A Matrix-Free Saddle-Point Diffusion Solver for GPU Performance |
Jan 12, 2024 | AIST | 14 | Yusuke Tanimura | Introduction to ABCI |
| | | | Ryosuke Nakamura | Construction of “Digital Twin” on ABCI |
| | | | Toru Kouyama | Large-scale database of satellite imagery and its web-based data sharing service on ABCI |
Jan 26, 2024 | KTH | 25 | Andrey Alekseenko | GROMACS: Using SYCL to target AND GPUs |
| | | | Szilárd Páll | Heterogeneous multi-GPU task scheduling in GROMACS using CUDA graphs |
Feb 9, 2024 | ORNL | | Oscar Hernandez | Panel Discussion “HPC+AI Application Correctness” |
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Mar 22, 2024 | FZJ | | | |
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Apr 26, 2024 | CEA | | | |
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May 23, 2024 | NCI | | | |
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Jun 28, 2024 | Tokyo Tech | | | |
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Jul 26, 2024 | ORNL | | | |
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Aug 22, 2024 | C-DAC | | | |
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Sep 27, 2024 | RIKEN | | | |
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Oct 25, 2024 | CSCS | | | |
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Dec 5, 2024 | ANL | | | |
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Applications Working Group Projects
GronOR: Non-Orthogonal Configuration Interaction
Tjerk P. Straatsma and Coen de Graaf
GronOR is a non-orthogonal configuration interaction (NOCI) application, developed by the University of Groningen, Oak Ridge National Laboratory and University Rovira i Virgili. The target scientific application is the description of the electronic structure of molecular assemblies in terms of basis functions that can be interpreted as a particular combination of molecular electronic states. The electronic states obtained in this basis can be interpreted directly in terms of molecular states, and with appropriate unitary transformations, the canonical molecular orbitals can be transformed into a description resembling the valence bond picture for the description of the electronic structure of molecules in terms of Lewis structures. The method would can also allow an accurate description of processes that occur locally, like excitation of one molecule in the nanostructure. The basic methodology consists of generation of spin adapted, antisymmetrized, combinations (SAACs) of molecular wavefunctions, followed by a non-orthogonal configuration interaction (NOCI) calculation using these SAACs as many-electron basis functions (MEBFs). The NOCI wavefunction of a cluster/ensemble of molecules is written as a linear combination of MEBFs, each formed as a SAAC of the wavefunctions for a particular state for each molecule in the ensemble. Using fully relaxed molecular electronic states and correlated molecular wavefunctions has the advantage that orbital relaxation and local correlation effects can be properly included in the description of the locally excited states, while avoiding lengthy CI expansions. The implementation of the NOCI method in GronOR is interfaced with OpenMolcas to obtain the CASSCF CI vector, the state specific CASSCF orbitals, and the required two-electron integrals. The evaluation of the Hamiltonian matrix elements involves many contributions in the form of determinant pairs that can be calculated independently. For the massively parallel implementation of the algorithm we adopted a task-based approach with a master/worker model to achieve load balancing and fault-resilient execution. (http://www.gronor.org)
FMM & MSM: Algorithms for Long-Range Calculations in Classical Molecular Dynamics
Rio Yokota
In classical molecular dynamics simulations, the electrostatic (Coulomb) potential induces a global interaction between atoms. When calculated directly, this requires a computational cost of O(N^2) for N atoms. A common fast algorithm for calculating electrostatic forces is the particle-mesh Ewald (PME) method, which derives its speed from the efficiency of FFT for problems with high uniformity. The recent trend in hardware architectures with increasing parallelism poses a challenge for these FFT-based algorithms. Therefore, alternative algorithms such as the fast multipole method (FMM) and multilevel summation (MSM) are being considered. If we are to transition to such alternatives, a common interface between these alternatives must be developed. The developers of NAMD and GROMACS are interested in this approach.
Portability, Sustainability & Integration Working Group Monthly Seminars
Date | Host | Attn | Speaker | Title |
Aug 11, 2023 | LLNL | | Todd Gamblin | Software sustainability activities in US |
Sep 8, 2023 | NCI | | Joseph John | Dynamic Multi-GPU Load Balancing in a Task-Based Dataflow Programming Model |
| | LLNL | | Todd Gamblin | Is Software Foundation Model Feasible for Scientific Software Sustainability? |
Oct 12, 2023 | ORNL | | Swaroop Pophale | OpenMP Validation and Verification Suites |
Dec 8, 2023 | | | Ben Cumming | |
Jan 12, 2024 | C-DAC | | Deepika H V | Impact of HPC-IDE for the HPC community |
Feb 8, 2024 | RIKEN | | Kento Sato | Feasibility study on NextFugaku system software and the survey of software usage on Fugaku |
Feb 9, 2024 | ORNL | | Oscar Hernandez | Panel Discussion “HPC+AI Application Correctness” |
Federated Learning & AI Working Group Monthly Seminars
Date | Host | Attn | Speaker | Title |
Oct 25, 2023 | ORNL |
| Ryan Prout | Experiences Building a Federated Learning Platform for HPC facilities |
Feb 14, 2024 | ANL |
| Ravi Madduri |
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