update CP2K easyblock to use -D__MKL for CP2K versions newer than 2.3#2586
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akesandgren merged 1 commit intoeasybuilders:developfrom Nov 22, 2021
Merged
update CP2K easyblock to use -D__MKL for CP2K versions newer than 2.3#2586akesandgren merged 1 commit intoeasybuilders:developfrom
akesandgren merged 1 commit intoeasybuilders:developfrom
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The last version of CP2K which used the flag -D__FFTMKL is 2.3. The later versions use -D__MKL . This change is necessary to have psmp version (MPI/OpenMP) work properly, as without it the executable will build but a check for thread safety fails at runtime when running with more than 1 thread. In INSTALL.md instructions of latest version of 8.2 of CP2K it is stated: "if compiling with MKL you must define `-D__MKL` to ensure the code is thread-safe." A change like this has been suggested in issue "suggested enhancements to CP2K easyblock easybuilders#1086"
boegel
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Going in, thanks @ppomorsk! |
boegel
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boegel
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Test report by @boegel Overview of tested easyconfigs (in order)
Build succeeded for 4 out of 4 (4 easyconfigs in total) |
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The last version of CP2K which used the flag -D__FFTMKL is 2.3. The later versions use -D__MKL . This change is necessary to have psmp version (MPI/OpenMP) work properly, as without it the executable will build but a check for thread safety fails at runtime when running with more than 1 thread.
In INSTALL.md instructions of latest version of 8.2 of CP2K it is stated: "if compiling with MKL you must
define
-D__MKLto ensure the code is thread-safe."A change like this has been suggested in issue "suggested enhancements to CP2K easyblock #1086"