In the process of modularizing the molecular dynamics simulation library FMSolvr of JSC, we do not only want to improve our numerical methods but also take a look at communication and whether we can achieve an improvement on that front. We conducted a systematic literature review to see what has already been done in this field and picked out two promising communication schemes for further...
Numerical linear algebra building blocks are used in many modern scientific applications codes. Ginkgo is an open-source numerical linear algebra software that is designed around the principles of portability, flexibility, usability, and performance. The Ginkgo library is integrated into the deal.II, MFEM, OpenFOAM, HYTEG, Sundials, XGC, HiOp, and OpenCARP scientific applications, ranging from...
Aims
libyt provides researchers a way to analyze and visualize data using yt (a Python package for analyzing and visualizing volumetric data) or any other Python packages during simulations runtime. User can either use a Python script or enter Python statements to analyze the ongoing data in simulations and get feedbacks instantly. This improves disk usage efficiency and makes...
The architecture of supercomputers over the years has evolved to support different need in applications that seek to solve some human concerns. Heterogeneity role nowadays is important in processors and also in the memory-storage system. In processors, we can observe CPUs, GPUs and other accelerators coexisting. In the same fashion, different kinds of memory have appeared over the years,...
With the increasing size and complexity of simulations, the need for interactions rises. JuMonC is a user controlled application, that runs parallel to the simulation and offers a REST-API for system monitoring, and is expandable through plugins to allow simulation monitoring and steering as well. This information can then be used multiple ways, for example to be displayed in Jupyter notebooks...
The architecture of supercomputers is evolving to expose massive parallelism by
considerably increasing the number of compute units per node. HPC users must
adapt their applications to remain efficient on current and ultimately on
future hardware. Open Multi-Processing (OpenMP) and the Message Passing
Interface (MPI) are two HPC programming standards widely used and both aim...
Simulation-based training of deep neural networks (DNN), such as surrogates and inference models, is technically challenging and expensive both memory- and computational-wise.
Large-scale deep learning applications for sciences (fluid dynamics, climate prediction, molecular structure exploration) demand novel approaches. One of them is online training, where the simulations are generated...
