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Tag: AMD Zen2

ABINIT 9.8.2 on Discoverer HPC

ABINIT 9.8.2 on Discoverer HPC

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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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

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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LLVM 14

LLVM 14

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

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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