build:reqpkgs
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build:reqpkgs [2017/05/25 10:22] – Matthieu Verstraete | build:reqpkgs [2020/08/10 20:32] (current) – [LibXC] Xavier Gonze | ||
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- | ===== Required Packages ===== | + | ====== Required Packages |
- | The following packages are either | + | The following packages are either |
- | ==== Linear Algebra ==== | + | ===== Linear Algebra |
Abinit will work only if linear algebra libraries are present on the computer. Only 2 linear algebra components are mandatory: | Abinit will work only if linear algebra libraries are present on the computer. Only 2 linear algebra components are mandatory: | ||
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If you are using Linux, the best way to install linear algebra libraries is to use the package manager of your distribution to get some of them and/or install the [[https:// | If you are using Linux, the best way to install linear algebra libraries is to use the package manager of your distribution to get some of them and/or install the [[https:// | ||
- | For MacOS X, many libraries can be installed using [[https:// | + | For macOS, many libraries can be installed using [[https:// |
The University of Tennessee has also some useful information on [[https:// | The University of Tennessee has also some useful information on [[https:// | ||
- | On many high performance computers you will have access to optimized libraries (mkl ESSL ACML gotoblas...) - use these at all costs. They will speed up abinit runs by up to an order of magnitude: more than 60% of computation time is spent in these external libraries. | + | On many high performance computers, you will have access to optimized libraries (mkl, ESSL, ACML, OpenBLAS,...) - use these at all costs\\ They will speed up abinit runs by up to an order of magnitude: more than 60% of computation time is spent in these external libraries. |
- | ==== Fast Fourier Transforms ==== | + | ===== Fast Fourier Transforms |
- | Abinit has an internal FFT library made by Stefan Goedecker in the 1990s, which he then cleverly parallelized in the 2000s. This is the default, but not the fastest FFT library abinit has access to. You want to link to external recent optimized versions. | + | Abinit has an internal FFT library made by Stefan Goedecker in the 1990s, which he then cleverly parallelized in the 2000s.\\ This is the default, but not the fastest FFT library abinit has access to. You want to link to external recent optimized versions. |
The main library in wide use today is the FFTW3 which is very powerful, threaded, and optimized to death. | The main library in wide use today is the FFTW3 which is very powerful, threaded, and optimized to death. | ||
- | The vendor optimized mkl, ESSL and other libraries often provide versions of FFTW3 - use these as a priority | + | The vendor optimized mkl and other libraries often provide versions of FFTW3 - use these as a priority |
- | There exist other FFT libraries on the market, but abinit does not support them systematically. Check the options of the configure script for more details. | + | There exist other FFT libraries on the market, but abinit does not support them systematically.\\ Check the options of the configure script for more details. |
===== LibXC ===== | ===== LibXC ===== | ||
- | LibXC is a library implementing almost all known exchange correlation functionals. | + | LibXC is a library implementing almost all known exchange correlation functionals.\\ Since ABINITv9 it is a strict requirement for abinit usage - you gain access to many xc approximations, |
- | You can download LibXC from its [[http:// | + | You can download LibXC from its [[https:// |
- | Our [[build: | + | [TO BE SUPPRESSED, see Fallbacks]. |
- | ===== NetCDF ===== | + | ===== NetCDF |
- | NetCDF is a binary portable file format used for many outputs of abinit. | + | NetCDF is a binary portable file format used for many outputs of abinit.\\ Use it for portability, |
- | You can download NetCDF from its [[http:// | + | You can download NetCDF/ |
+ | You can download HDF5 from its [[https:// | ||
- | Our [[build: | + | [TO BE SUPPRESSED, see Fallbacks]. |
build/reqpkgs.txt · Last modified: 2020/08/10 20:32 by Xavier Gonze