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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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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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