topic Re: Re:compiling cp2k programm in Intel® MPI Library

compiling cp2k programm

LucaB — Wed, 18 Aug 2021 14:27:00 GMT

'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

Re:compiling cp2k programm

ShivaniK_Intel — Thu, 19 Aug 2021 09:23:26 GMT

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

Re: Re:compiling cp2k programm

LucaB — Thu, 19 Aug 2021 14:09:03 GMT

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

Re: Re:compiling cp2k programm

LucaB — Thu, 19 Aug 2021 14:41:32 GMT

Dear all,

I resolved by setting up the stack size to unlimited.

Thank you

Cheers,

Luca

Re:compiling cp2k programm

ShivaniK_Intel — Mon, 23 Aug 2021 05:41:42 GMT

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