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Month: September 2022

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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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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