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compiling cp2k programm

LucaB
Beginner
547 Views

 

'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

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4 Replies
ShivaniK_Intel
Moderator
516 Views

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


LucaB
Beginner
502 Views

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

LucaB
Beginner
499 Views

Dear all,

I resolved by setting up the  stack size to unlimited.

Thank you

Cheers,

Luca

ShivaniK_Intel
Moderator
475 Views

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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