TY - GEN AB - The Julia programming language has evolved into a modern alternative to fill existing gaps in scientific computing and data science applications. Julia leverages a unified and coordinated single-language and ecosystem paradigm and has a proven track record of achieving high performance without sacrificing user productivity. These aspects make Julia a viable alternative to high-performance computing's (HPC's) existing and increasingly costly many-body workflow composition strategy in which traditional HPC languages (e.g., Fortran, C, C++) are used for simulations, and higher-level languages (e.g., Python, R, MATLAB) are used for data analysis and interactive computing. Julia's rapid growth in language capabilities, package ecosystem, and community make it a promising universal language for HPC. This paper presents the views of a multidisciplinary group of researchers from academia, government, and industry that advocate for an HPC software development paradigm that emphasizes developer productivity, workflow portability, and low barriers for entry. We believe that the Julia programming language, its ecosystem, and its community provide modern and powerful capabilities that enable this group's objectives. Crucially, we believe that Julia can provide a feasible and less costly approach to programming scientific applications and workflows that target HPC facilities. In this work, we examine the current practice and role of Julia as a common, end-to-end programming model to address major challenges in scientific reproducibility, data-driven AI/machine learning, co-design and workflows, scalability and performance portability in heterogeneous computing, network communication, data management, and community education. As a result, the diversification of current investments to fulfill the needs of the upcoming decade is crucial as more supercomputing centers prepare for the exascale era. AU - Churavy, Valentin AU - Godoy, William F AU - Bauer, Carsten AU - Ranocha, Hendrik AU - Schlottke-Lakemper, Michael AU - Räss, Ludovic AU - Blaschke, Johannes AU - Giordano, Mosè AU - Schnetter, Erik AU - Omlin, Samuel AU - Vetter, Jeffrey S AU - Edelman, Alan ID - 36879 TI - Bridging HPC Communities through the Julia Programming Language ER - TY - GEN AB - The CP2K program package, which can be considered as the swiss army knife of atomistic simulations, is presented with a special emphasis on ab-initio molecular dynamics using the second-generation Car-Parrinello method. After outlining current and near-term development efforts with regards to massively parallel low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches on how we plan to take full advantage of future low-precision hardware architectures are introduced. Our focus here is on combining our submatrix method with the approximate computing paradigm to address the immanent exascale era. AU - Kühne, Thomas AU - Plessl, Christian AU - Schade, Robert AU - Schütt, Ole ID - 32404 T2 - arXiv:2205.14741 TI - CP2K on the road to exascale ER - TY - GEN AB - We investigate the early time development of the anisotropic transverse flow and spatial eccentricities of a fireball with various particle-based transport approaches using a fixed initial condition. In numerical simulations ranging from the quasi-collisionless case to the hydrodynamic regime, we find that the onset of $v_n$ and of related measures of anisotropic flow can be described with a simple power-law ansatz, with an exponent that depends on the amount of rescatterings in the system. In the few-rescatterings regime we perform semi-analytical calculations, based on a systematic expansion in powers of time and the cross section, which can reproduce the numerical findings. AU - Borghini, Nicolas AU - Borrell, Marc AU - Roch, Hendrik ID - 32177 T2 - arXiv:2201.13294 TI - Early time behavior of spatial and momentum anisotropies in kinetic theory across different Knudsen numbers ER - TY - GEN AB - We test the ability of the "escape mechanism" to create the anisotropic flow observed in high-energy nuclear collisions. We compare the flow harmonics $v_n$ in the few-rescatterings regime from two types of transport simulations, with $2\to 2$ and $2\to 0$ collision kernels respectively, and from analytical calculations neglecting the gain term of the Boltzmann equation. We find that the even flow harmonics are similar in the three approaches, while the odd harmonics differ significantly. AU - Bachmann, Benedikt AU - Borghini, Nicolas AU - Feld, Nina AU - Roch, Hendrik ID - 32178 T2 - arXiv:2203.13306 TI - Even anisotropic-flow harmonics are from Venus, odd ones are from Mars ER - TY - GEN AB - Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing. AU - Gavini, Vikram AU - Baroni, Stefano AU - Blum, Volker AU - Bowler, David R. AU - Buccheri, Alexander AU - Chelikowsky, James R. AU - Das, Sambit AU - Dawson, William AU - Delugas, Pietro AU - Dogan, Mehmet AU - Draxl, Claudia AU - Galli, Giulia AU - Genovese, Luigi AU - Giannozzi, Paolo AU - Giantomassi, Matteo AU - Gonze, Xavier AU - Govoni, Marco AU - Gulans, Andris AU - Gygi, François AU - Herbert, John M. AU - Kokott, Sebastian AU - Kühne, Thomas AU - Liou, Kai-Hsin AU - Miyazaki, Tsuyoshi AU - Motamarri, Phani AU - Nakata, Ayako AU - Pask, John E. AU - Plessl, Christian AU - Ratcliff, Laura E. AU - Richard, Ryan M. AU - Rossi, Mariana AU - Schade, Robert AU - Scheffler, Matthias AU - Schütt, Ole AU - Suryanarayana, Phanish AU - Torrent, Marc AU - Truflandier, Lionel AU - Windus, Theresa L. AU - Xu, Qimen AU - Yu, Victor W. -Z. AU - Perez, Danny ID - 33493 T2 - arXiv:2209.12747 TI - Roadmap on Electronic Structure Codes in the Exascale Era ER - TY - GEN AB - Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing. AU - Gavini, Vikram AU - Baroni, Stefano AU - Blum, Volker AU - Bowler, David R. AU - Buccheri, Alexander AU - Chelikowsky, James R. AU - Das, Sambit AU - Dawson, William AU - Delugas, Pietro AU - Dogan, Mehmet AU - Draxl, Claudia AU - Galli, Giulia AU - Genovese, Luigi AU - Giannozzi, Paolo AU - Giantomassi, Matteo AU - Gonze, Xavier AU - Govoni, Marco AU - Gulans, Andris AU - Gygi, François AU - Herbert, John M. AU - Kokott, Sebastian AU - Kühne, Thomas AU - Liou, Kai-Hsin AU - Miyazaki, Tsuyoshi AU - Motamarri, Phani AU - Nakata, Ayako AU - Pask, John E. AU - Plessl, Christian AU - Ratcliff, Laura E. AU - Richard, Ryan M. AU - Rossi, Mariana AU - Schade, Robert AU - Scheffler, Matthias AU - Schütt, Ole AU - Suryanarayana, Phanish AU - Torrent, Marc AU - Truflandier, Lionel AU - Windus, Theresa L. AU - Xu, Qimen AU - Yu, Victor W. -Z. AU - Perez, Danny ID - 46275 T2 - arXiv:2209.12747 TI - Roadmap on Electronic Structure Codes in the Exascale Era ER - TY - CONF AU - Kenter, Tobias AU - Shambhu, Adesh AU - Faghih-Naini, Sara AU - Aizinger, Vadym ID - 46194 T2 - Proceedings of the Platform for Advanced Scientific Computing Conference TI - Algorithm-hardware co-design of a discontinuous Galerkin shallow-water model for a dataflow architecture on FPGA ER - TY - CONF AU - Nickchen, Tobias AU - Heindorf, Stefan AU - Engels, Gregor ID - 20886 T2 - Proceedings of the IEEE/CVF Winter Conference on Applications of Computer Vision TI - Generating Physically Sound Training Data for Image Recognition of Additively Manufactured Parts ER - TY - CONF AU - Karp, Martin AU - Podobas, Artur AU - Jansson, Niclas AU - Kenter, Tobias AU - Plessl, Christian AU - Schlatter, Philipp AU - Markidis, Stefano ID - 46195 T2 - 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) TI - High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection ER - TY - CONF AU - Karp, Martin AU - Podobas, Artur AU - Jansson, Niclas AU - Kenter, Tobias AU - Plessl, Christian AU - Schlatter, Philipp AU - Markidis, Stefano ID - 29937 T2 - 2021 IEEE International Parallel and Distributed Processing Symposium (IPDPS) TI - High-Performance Spectral Element Methods on Field-Programmable Gate Arrays : Implementation, Evaluation, and Future Projection ER -