cp2k(v8.2) Regtesting Intel-ONEAPI + Intel-MPI

[Luca]

Dear all,

this is the cp2k(v8.2) regtesting output  compiled with new intel suite  oneapi:

ARCH=Linux-x86-64-intel-minimal.psmp (not modified)

Intel MPI: version 2021.3.1 Build 20210719

Intel compiler: 

Intel(R) Fortran Intel(R) 64 Compiler Classic   Version 2021.2.0 Build 20210228

--------------------------------- 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 attached config files ( which is ok with other compiler) do not work, probably due a bug  to the new intel suite.   

Decreasing CUTOFF from 1200  to 220 it starts the wfn optimizzation.   

Someone did other tests  or have  suggestions about that?

Luca 

[Krack Matthias (PSI)]

Hi Luca

 

the regression test using the Intel compiler Version 2021.3.0 Build 20210609 passed without issue for the current cp2k trunk version. That Intel version is very close to your one (just a month older).

Did you set the stack size to a sufficiently large value or to unlimited?

 

Best

 

Matthias

 

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[Luca]

Thank you Matthias,

I forgot to set up the stack size in my  new workstation.

Resolved.

Best,

Luca