build:minreq
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build:extdeps [2016/04/20 17:37] – [Libraries] Yann Pouillon | build:minreq [2020/08/10 20:26] (current) – [Parallelism] Xavier Gonze | ||
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- | ====== | + | ====== |
- | ===== Minimum requirements | + | ===== Hardware |
- | + | ||
- | ==== Hardware | + | |
Abinit requires at least 1 CPU, 4Gb of RAM and 4Gb of disk space to perform the calculations of the tutorials and the test suite. The most complex calculations may require more than 10,000 CPUs, more than 1Tb of RAM, and a few Tb of disk space. | Abinit requires at least 1 CPU, 4Gb of RAM and 4Gb of disk space to perform the calculations of the tutorials and the test suite. The most complex calculations may require more than 10,000 CPUs, more than 1Tb of RAM, and a few Tb of disk space. | ||
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Any recent desktop or laptop computer is in principle able to perform calculations with Abinit. | Any recent desktop or laptop computer is in principle able to perform calculations with Abinit. | ||
- | ==== Compilers | + | ===== Tools ===== |
- | To be correctly built, Abinit requires a working development environment providing both a C and a Fortran compiler. | + | To be correctly built, Abinit requires a working development environment providing both a C and a Fortran compiler, |
+ | as well as Python (version 2.7.5 at least, but version 3.8 is recommended). | ||
On desktop and laptop computers, we recommend: | On desktop and laptop computers, we recommend: | ||
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which we have extensively tested. | which we have extensively tested. | ||
- | Since the choice is up to the system administrator on HPC environments, | + | Since the choice is up to the system administrator on HPC environments, |
- | + | /* Since the choice | |
- | ==== Libraries ==== | + | |
- | + | ||
- | Abinit will work only if linear algebra libraries are present on the computer. Only 2 linear algebra components are mandatory: | + | |
- | * [[http://www.netlib.org/ | + | |
- | * [[http:// | + | |
- | + | ||
- | Even if you are free to install the reference implementation from Netlib, we highly recommend you to use an optimized implementation instead, in particular if you intend to perform complex calculations. A full list of supported libraries is available on the [[build: | + | |
- | + | ||
- | 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:// | + | |
- | + | ||
- | The University of Tennessee has also some useful information on [[https:// | + | |
- | + | ||
- | ===== Parallelism ===== | + | |
- | + | ||
- | ==== OpenMP and multithreading ==== | + | |
- | + | ||
- | If your computer has multiple cores, you might want to take benefit from all of them instead of running Abinit on only one of them. There are 2 ways of achieving it: [[wp> | + | |
- | + | ||
- | Various parts of Abinit have been optimized to work with OpenMP. In addition, | + | |
- | + | ||
- | Abinit does not provide | + | |
- | + | ||
- | ==== MPI ==== | + | |
- | ==== GPU ==== | ||
- | ===== Enhanced components ===== | ||
- | ==== Linear algebra ==== | ||
- | ==== FFT ==== | ||
build/minreq.1461166641.txt.gz · Last modified: 2016/04/20 17:37 by Yann Pouillon