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Tag: GROMACS

Discoverer is LLVM-ready

Discoverer is LLVM-ready

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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Discoverer receives a massive GCC compiler collection update

Discoverer receives a massive GCC compiler collection update

In an effort to support more effective code compilation and code optimisation, we have updated the GCC compiler collection installation available in the public software repository. This update brings to the repository GCC versions 13.1.0, 12.3.0, and 11.4.0. Each new version includes GMP, MPC, MPFR, and iSL libraries. Zstandard 1.5.5 is linked as an external compressor. For optimal workload, we optimised those libraries by adding support for AVX2 SIMD extensions. Currently, AVX2 is the highest SIMD extension supported by the…

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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)

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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