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Tag: NVIDIA HPC SDK

Discoverer is advancing its commitment towards the full adoption of the LLVM compiler infrastructure

Discoverer is advancing its commitment towards the full adoption of the LLVM compiler infrastructure

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The new version of the LLVM Compiler Infrastructure, 19, is available in the software repository. That version includes numerous improvements and fixes. We uphold our commitment to maintain openness and transparency in our way of doing system and software engineering, which entails consistently publishing our build recipes. In the case of LLVM 19, those recipes are publicly available here: https://gitlab.discoverer.bg/vkolev/recipes/-/tree/main/llvm/19 Adopting the LLVM 19 puts a new milestone in our computation model. We can start confidently moving the entire executables…

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[Computed on Discoverer] Calculation and visualization of protein conformations generation in implicit solvent

[Computed on Discoverer] Calculation and visualization of protein conformations generation in implicit solvent

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We have numerous results we would like to share with you. One instance is the computation that demonstrates the conformation changes that make the protein to fold and unfold. The proper analysis of those changes help to measure the free energy of different processes related to the protein chain transformations. Our protein model representation depicts the side chains of each residue by utilizing a coarse grain force field, as illustrated in the video slides. By doing this, we significantly reduce…

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Discoverer is LLVM-ready

Discoverer is LLVM-ready

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We’ve been examining the deployment of LLVM compiler infrastructure in high-performance computing for more than a year. LLVM compilers provide novel and significantly more optimal and reliable schemas for the generation of binary code. More and more source code distributions come with LLVM-compatible CMake configurations. GROMACS is one of them. The Python universe of applications also actively adopts LLVM for HPC. Numba is one of those applications. It serves as a foundation for the development of bindings for the creation of…

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Which FFTW3 build to use on Discoverer

Which FFTW3 build to use on Discoverer

FFTW3 is an important library package that provides large number of HPC applications with a collection of external subroutines for computing the discrete Fourier transform (DFT) in one or more dimensions. In HPC environment it is a common case to have several different builds of FFTW3 available to support the variety of installed MPI libraries, threads libraries, and common models for application code building, linking, and executing. But in spite how many such builds are presented locally, the most compatible…

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LLVM 14

LLVM 14

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LLVM project released version 14.0.6 of their source code. Immediately after that the LLVM compiler infrastructure was compiled and installed in the Discoverer HPC software repository (made available to all HPC users). It is worth mentioning here the way the source code was compiled, since the details of that process reflect the good practice in compiling for AMD Zen2 CPU. The compile recipe is publicly available at: https://gitlab.discoverer.bg/vkolev/recipes/-/tree/main/llvm/ In the recipe, it is better to employ GCC 11 compilers than…

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WRF 4.4 as service

WRF 4.4 as service

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Many governmental and non-governmental organizations, as well as a number of businesses (like wind farms), rely on precise local weather forecast. Weather Research and Forecast model (WRF) is the most popular and well developed software set of tools for generating such type of weather forcasts. It is freely distributed as a programming (source) code, large part of which is written in Fortran programming language. It is expected that the potential WRF users should download, compile, and running the WRF tools…

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