howto:compile_on_windows
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howto:compile_on_windows [2023/12/01 07:01] – first source krack | howto:compile_on_windows [2023/12/01 14:07] (current) – krack | ||
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====== How to Compile CP2K on Windows ====== | ====== How to Compile CP2K on Windows ====== | ||
- | This howto has been tested under Windows10 using the Windows Subsystem for Linux (WSL). | + | This howto has been tested under Windows10 |
==== Install Linux base system ==== | ==== Install Linux base system ==== | ||
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export OMP_NUM_THREADS=2 | export OMP_NUM_THREADS=2 | ||
</ | </ | ||
- | The binaries with the file extension '' | + | The binaries with the file extension '' |
+ | |||
+ | It is also suggested | ||
< | < | ||
export OMP_STACKSIZE=16M | export OMP_STACKSIZE=16M | ||
+ | ulimit -s 65000 | ||
+ | </ | ||
+ | and the '' | ||
</ | </ | ||
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make -j ARCH=local VERSION=ssmp test | make -j ARCH=local VERSION=ssmp test | ||
</ | </ | ||
- | This will more than 4000 test cases. At the end of that test, a summary is printed which should indicate that there are no '' | + | This will more than 4000 test cases. At the end of that test, a summary is printed which should indicate that there are no '' |
+ | < | ||
+ | make -j ARCH=local VERSION=ssmp TESTOPTS=" | ||
+ | </ | ||
+ | which will only run the test cases in the folder '' | ||
+ | < | ||
+ | ~/ | ||
+ | </ | ||
+ | All data generated by '' | ||
+ | < | ||
+ | make ARCH=local VERSION=ssmp testclean | ||
+ | </ | ||
+ | whereas | ||
+ | < | ||
+ | make ARCH=local VERSION=ssmp realclean | ||
+ | </ | ||
+ | and | ||
+ | < | ||
+ | make distclean | ||
+ | </ | ||
+ | will remove all data from '' | ||
==== Build and test a parallel CP2K binary ==== | ==== Build and test a parallel CP2K binary ==== | ||
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==== Last but not least ==== | ==== Last but not least ==== | ||
- | Before | + | After loading the WSL and before |
< | < | ||
source ~/ | source ~/ | ||
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cp2k.ssmp | cp2k.ssmp | ||
</ | </ | ||
- | and likewise with '' | + | and likewise with '' |
+ | |||
+ | CP2K MPI/OpenMP parallel runs are launched with '' | ||
+ | < | ||
+ | mpiexec -n 4 -genv OMP_NUM_THREADS=2 | ||
+ | </ | ||
+ | will use 4 MPI ranks with 2 OpenMP threads each (i.e. it will consume 8 CPU cores) to run the input file '' | ||
+ | |||
+ | The '' | ||
+ | < | ||
+ | mpiexec -n 4 -genv OMP_NUM_THREADS=1 cp2k.psmp H2O-32.inp | ||
+ | mpiexec -n 4 | ||
+ | </ | ||
+ | are basically equivalent. | ||
- | **Enjoy CP2K !** | + | **Enjoy CP2K under Windows!** |
howto/compile_on_windows.1701414110.txt.gz · Last modified: 2023/12/01 07:01 by krack