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Author: Veselin Kolev

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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GCC compiler collection on Discoverer receives yet another update

GCC compiler collection on Discoverer receives yet another update

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It seems that July has been a busy month for many GCC code developers. The project released a minor new version of GCC, 13.2, which addresses problems discovered in the previously released 13.1 version. More information on the included fixes and changes can be found here: https://gcc.gnu.org/gcc-13/changes.html The code of 13.2 was compiled and installed in the public software repository to provide our users with the most up-to-date version of GCC 13. The build recipe the compilation process is based…

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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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Discoverer receives a massive GCC compiler collection update

Discoverer receives a massive GCC compiler collection update

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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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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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Create high productive CP2K 2022.1 build that works on AMD Zen2 microarchitecture

Create high productive CP2K 2022.1 build that works on AMD Zen2 microarchitecture

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CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. While it can be successfully compiled by using Intel oneAPI, Intel oneAPI MKL, and Intel MPI, the produced executables cannot run simulations of large systems on AMD Zen2 CPU. For instance, the SCF minimization fails by sending “Segmentation fault” message to the standard error. The debugging results point to a problem with handling…

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Compiling OpenBLAS 0.3.21 with OpenMP support using Intel oneAPI

Compiling OpenBLAS 0.3.21 with OpenMP support using Intel oneAPI

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OpenBLAS is a CPU-level optimized replacement to BLAS/LAPACK. In most cases it can substitute BLAS and/or LAPACK in attempt to achieve higher productivity, which is the main goal of most HPC applications. The last release of OpenBLAS (that is 0.3.21) has some critical problem with configuring the compilation whenever USE_OPENMP=1 is passed to make, in case Intel oneAPI compilers are employed. The problem is in the Makefile. At some point there the ifort compiler becomes invoked without passing the necessary…

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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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