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'm having some problems compiling cp2k (v 7.1 and 8.1) with OneAPI.
Using a minimal makefile I am able to compile, the program starts, but gets a server error. Where Could I find more information about it?
Thank you
L
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Hi,
Thanks for reaching out to us.
Could you please provide us with the OS details, Intel one API version you are using, and the exact error log/screenshot to investigate your issue?
Could you also provide us the exact link of the program and steps to reproduce the issue?
Thanks & Regards
Shivani
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Dear ShivaniK,
I compiled cp2k(8.2) with minimal architecture makefile
ARCH=Linux-x86-64-intel-minimal.psmp (not modified)
It uses just MKL library.
Intel MPI: version 2021.3.1 Build 20210719
Intel compiler:
Intel(R) Fortran Intel(R) 64 Compiler Classic Version 2021.2.0 Build
20210228
Compilation run ok. I did cp2k regtests for this minimal set-up:
-------------------------- Summary --------------------------------
Number of FAILED tests 47
Number of WRONG tests 0
Number of CORRECT tests 2866
Total number of tests 2913
GREPME 47 0 2866 0 2913 X
However, running the program with the attached config file does not
work. Of course it should work, I tested a lot the system elsewhere.
Decreasing CUTOFF from 1200 to 220 ( but it is not correct) in input.inp the program starts
Cheers,
Luca
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Dear all,
I resolved by setting up the stack size to unlimited.
Thank you
Cheers,
Luca
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Hi,
Glad to know that your issue is resolved.Thanks for sharing the solution with us.
If you need any additional information, please post a new question as this thread will no longer be monitored by Intel.
Thanks & Regards
Shivani
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