Jean-Philip Piquemal @piquemal@mastodon-pa.sorbonne-universite.fr

#compchem #HPC New #preprint: Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm. Great work by Pier Poier. Funding ERC_Research (project EMC2) Supercomputer time by GENCI.
https://arxiv.org/abs/2307.02278

Great seminar today from Prof Jack Dongarra highlighting the evolutions of #HPC #Supercomputing
#ERC_Research #ercemc2

#compchem #MachineLearning #HPC Out in Chemical Science. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects", introducing the Deep-HP #NeuralNetworks multi-#GPU-accelerated platform (part of Tinker-HP). Check the paper out (#openaccess) !!! https://doi.org/10.1039/D2SC04815A

#compchem Simulating more than 10 μs, we compute charged/uncharged ligands solvation free energies in 4 solvents, & absolute binding free energies of host–guest complexes from SAMPL challenges. ANI-2X/AMOEBA average errors are within chemical accuracy at force-field cost.
---
RT @jppiquem
#compchem #MachineLearning #HPC Out @ChemicalScience. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including lo…
https://twitter.com/jppiquem/status/1643163320503918592

Join me today at the @nvidia #GTC23. I will present some our group join efforts with @qubit_pharma to develop the HYPERION QC simulator: "How Short-Term Hybrid #HPC-#quantumcomputing can Accelerate #drugdiscovery" [S51584], Mar 22 3:00 PM CET #compchem https://www.nvidia.com/gtc/session-catalog/?tab.catalogallsessionstab=16566177511100015Kus&search=piquemal#/session/1666624617519001WoIw

Happy to see that Thomas Plé's beautiful artwork for the Quantum-HP nuclear quantum effects simulation platform made it to the JCTC (back) COVER !!! #compchem #HPC #supercomputing https://pubs.acs.org/doi/10.1021/acs.jctc.2c01233
#compchem

#HPC #supercomputing Good read: Benchmarking Fortran DO CONCURRENT on CPUs and GPUs Using BabelStream http://dx.doi.org/10.1109/PMBS56514.2022.00013

#HPC #supercomputing Fujitsu's A64FX successor will be an Arm-based datacenter chip https://www.theregister.com/2023/03/06/fujitsus_a64fx_successor_will_be/?utm_medium=share&utm_content=article&utm_source=twitter via @TheRegister

#HPC #supercomputing Intel Announces it is Ending Traditional HPC Platforms https://www.servethehome.com/intel-announces-it-is-ending-traditional-hpc-platforms/

Nice package in my mail this morning. Thanks @HPC_Hyperion@twitter.com for highlightning our work. #HPC #supercomputing

#compchem #HPC Latest #preprint: ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. Important step for us towards #Exascale MD polarizable simulations with Tinker-HP @TINKERtoolsMD@twitter.com. Great work by Igor Chollet. https://doi.org/10.48550/arXiv.2212.08284

Honored to receive the HPC Innovation Excellence Award(@Hyperion_HPC@twitter.com/ #HPC User Forum) for our SARSCoV2 #compchem works. Kudos to the team @LCT_UMR7616@twitter.com & @qubit_pharma@twitter.com. Thanks to @Genci_fr@twitter.com @PRACE_RI@twitter.com @awscloud@twitter.com for support. EMC2 @ERC_Research@twitter.com #supercomputing https://www.hpcwire.com/off-the-wire/hyperion-research-announces-winners-of-2022-hpc-innovation-excellence-awards/

#HPC #supercomputing LEONARDO is inaugurated: Europe welcomes a new world-leading supercomputer https://eurohpc-ju.europa.eu/leonardo-inaugurated-europe-welcomes-new-world-leading-supercomputer-2022-11-24_en

#HPC #supercomputing ORNL’s Exaflop machine Frontier keeps top spot, new competitor Leonardo breaks the Top10 https://top500.org/news/ornls-exaflop-machine-frontier-keeps-top-spot-new-competitor-leonardo-breaks-the-top10/

#compchem #HPC #supercomputing Good read: 2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT https://www.computer.org/csdl/proceedings-article/sc/2022/544400a048/1I0bSKXvg7m

RT @HPC_Guru@twitter.com

Everything you wanted to ask about the Grace Hopper Superchip

@nvidiadeveloper@twitter.com does an in-depth dive on its architecture

https://developer.nvidia.com/blog/nvidia-grace-hopper-superchip-architecture-in-depth/

#HPC #AI #ARM #GPU #SC22

🐦🔗: https://twitter.com/HPC_Guru/status/1590835602551083009