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Python 3.13.0 built with LLVM 19 and full LTO

Python 3.13.0 built with LLVM 19 and full LTO

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Finally! We managed to compile the code of Python 3.13.0 using LLVM 19, with full link-time optimization (LTO): The installation passes all 44 standard optimization tests: Using random seed: 4347316840:00:00 load avg: 1.72 Run 44 tests sequentially in a single process0:00:00 load avg: 1.72 [ 1/44] test_array0:00:00 load avg: 1.72 [ 2/44] test_base640:00:00 load avg: 1.72 [ 3/44] test_binascii0:00:00 load avg: 1.72 [ 4/44] test_binop0:00:00 load avg: 1.72 [ 5/44] test_bisect0:00:00 load avg: 1.72 [ 6/44] test_bytes0:00:03 load avg: 1.67…

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Towards full adoption of LLVM: building a productive SQLite3 library installation required by TensorFlow

Towards full adoption of LLVM: building a productive SQLite3 library installation required by TensorFlow

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Nowadays, the management of TensorFlow models using the SQLite3 library is becoming more and more demanded. It has become a standard practice for applicants for HPC resources to insist on accessing an optimized installation of the SQLite3 library, and avoid the one provided by the Linux distribution or delivered by Conda. Until one becomes involved in dealing with the constant changing of large sets of models, that might seem like an exaggeration or overstatement. It should be noted that the…

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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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Major update to the hosted LLVM compiler collections

Major update to the hosted LLVM compiler collections

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The Discoverer’s software repository received a major update to the hosted LLVM compiler collections. Versions 16.0.0-16.0.6 and 17.0.0-17.0.6 are available and the LLVMgold plugin is included in all bundles. We thoroughly examined the hosted LLVM compiler collections by employing the clang and clang++ compilers to compile C and C++ code projects like GROMACS and NAMD. Despite the absence of significant issues with the compilation of C and C++ code, it is expected that the compilation of Fortran code using flang…

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The Discoverer bids farewell to the era-old Intel compilers

The Discoverer bids farewell to the era-old Intel compilers

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The latest version of Intel oneAPI – 2024.0.0 – is now available in Discoverers open-source software repository. One big change in the new version is that the classic Intel compilers are no longer available. As of version 2024.0, they have been excluded from the bundle. The users have to load one of the available pre-2024.0 versions if they need access to any of the classic compilers. The old versions of Intel oneAPI (≤2023.2) that include the classic compilers will remain…

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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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ABINIT 9.8.2 on Discoverer HPC

ABINIT 9.8.2 on Discoverer HPC

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ABINIT is a powerful package for calculating a variety of optical, mechanical, vibrational, and other observable properties of materials. It is written in Fortran 95 and supports distributed parallelization model based on MPI library. This post is about how ABINIT 9.8.2 code can be compiled for high productivity on Discoverer HPC. The compilation of ABINIT code relies on the presence of a number of external auxiliary libraries, which have to be installed on the build host in advance. Most important…

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Intel retire their C/C++ classic compiler in mid 2023

Intel retire their C/C++ classic compiler in mid 2023

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Intel® C++ Compiler Classic (icc) is deprecated and will be removed in a oneAPI release in the second half of 2023. Intel recommends that customers transition now to using the LLVM-based Intel® oneAPI DPC++/C++ Compiler (icx) for continued Windows* and Linux* support, new language support, new language features, and optimizations. https://community.intel.com/t5/Intel-oneAPI-IoT-Toolkit/DEPRECATION-NOTICE-Intel-C-Compiler-Classic/m-p/1412267 What that means for the users of Discoverer HPC who need to compile their C and C++ code by using Intel® C/C++/Fortran compiler? The classic compilers icc, icpc, ifort…

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LLVM 15.0.0 is out (and installed on Discoverer HPC)

LLVM 15.0.0 is out (and installed on Discoverer HPC)

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The new 15.0.0 version of LLVM compiler infrastructure is out. The source code as well as a set of precompiled binaries are available for download at Github: https://github.com/llvm/llvm-project/releases/tag/llvmorg-15.0.0 Discoverer HPC users now have access to the LLVM 15.0.0 installation available in the software repository. By loading the environment module llvm/15/15.0.0-gcc: module load llvm/15/15.0.0-gcc the users obtain access to the LLVM compiler infrastructure. The suffix “gcc” in the module name specifies the compiler set employed for compiling the source code of…

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