howto:compile_on_cray_cscs
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howto:compile_on_cray_cscs [2023/01/23 17:27] – krack | howto:compile_on_cray_cscs [2023/01/25 08:29] (current) – Add make step krack | ||
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====== Compile CP2K on CRAY XC40/50 at CSCS ====== | ====== Compile CP2K on CRAY XC40/50 at CSCS ====== | ||
- | This page describes how CP2K can be installed on the CRAY XC40 and XC50 systems as they are provided by the Swiss National Supercomputing Centre [[https:// | + | This page describes how CP2K can be installed on the CRAY XC40 and XC50 systems as they are provided by the Swiss National Supercomputing Centre [[https:// |
==== 1. Download CP2K ==== | ==== 1. Download CP2K ==== | ||
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git clone --recursive https:// | git clone --recursive https:// | ||
</ | </ | ||
- | to download the current CP2K trunk version or run | + | in your project folder |
< | < | ||
git clone --recursive -b support/ | git clone --recursive -b support/ | ||
</ | </ | ||
- | for the latest release version. A download of the current trunk version is only recommended if the corresponding regression tester is `OK` as indicated by a green background color of the table entry in the status column of the CP2K dashboard. | + | for the latest |
- | ==== 2. Build CP2K production binary | + | ==== 2. Build CP2K toolchain |
Change to the cp2k folder | Change to the cp2k folder | ||
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source arch/ | source arch/ | ||
</ | </ | ||
- | This will load the required module environment, build the CP2K toolchain, and compile (make) the CP2K binary for the selected partition. The CP2K binary | + | This will load the required module environment |
+ | |||
+ | ==== 3. Build CP2K production binary ==== | ||
+ | |||
+ | Run one of the suggested '' | ||
+ | < | ||
+ | make -j ARCH=CRAY-XC40-gnu VERSION=psmp | ||
+ | </ | ||
+ | This will compile (make) the CP2K binary for the selected partition. The CP2K binary | ||
**Enjoy CP2K on CRAY!** | **Enjoy CP2K on CRAY!** |
howto/compile_on_cray_cscs.txt · Last modified: 2023/01/25 08:29 by krack