howto:compile_on_cray_cscs
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howto:compile_on_cray_cscs [2023/01/23 17:02] – 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 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. | + | 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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cd cp2k | cd cp2k | ||
</ | </ | ||
- | and source the CP2K arch file for the desired partition, either for the multi-core partition (CRAY XC40, daint-mc) | + | and source the CP2K arch file for the desired partition, either for the multi-core partition (daint-mc, CRAY XC40) |
< | < | ||
source arch/ | source arch/ | ||
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or the GPU partition (CRAY XC50, daint-gpu) | or the GPU partition (CRAY XC50, daint-gpu) | ||
< | < | ||
- | source arch/CRAY-XC40-gnu.psmp | + | source arch/CRAY-XC50-gnu.psmp |
+ | </ | ||
+ | This will load the required module environment for Piz Daint and build the CP2K toolchain. Check the printed output for errors and proceed to the next step when the toolchain build finished without errors. | ||
+ | |||
+ | ==== 3. Build CP2K production binary ==== | ||
+ | |||
+ | Run one of the suggested '' | ||
+ | < | ||
+ | make -j ARCH=CRAY-XC40-gnu VERSION=psmp | ||
</ | </ | ||
- | This will load the required module environment, | + | 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