[CP2K-user] [CP2K:19914] Re: FFTW_PLAN_TYPE PATIENT and EXHAUSTIVE not working

[Frederick Stein]

Dear Leon,

I do not know the root of the error and I cannot suggest a solution. The 
options themself are tested within our regtest suite and we do not find any 
issues there. So, it seems to be a more complicated problem either on FFTW 
site or on CP2K site.

I have two questions:

1. Did you check whether the FFT kernel actually needs an improvement? 
Check the runtime of the routines pw_transfer and those starting with 
fft_wrap_pw1pw2 (or similar).

2. Do you have a pdbg-version of CP2K available? If yes, can you run one of 
the failing tests with that one? It might also help to turn on the keywords 
TRACE and TRACE_MASTER in the GLOBAL section of your input files to 
identify the actual routine on CP2K site where the error occurs.

Regards,

Frederick

Léon Luntadila Lufungula schrieb am Montag, 12. Februar 2024 um 10:42:16 
UTC+1:

> Dear all,
>
> I've been running some AIMD calculations and am trying to speed up the 
> calculations a bit by playing with the FFTW_PLAN_TYPE option. 
> Unfortunately, only MEASURE and the default ESTIMATE are working. If I try 
> to set it to PATIENT (as recommended for long AIMD runs) or EXHAUSTIVE, the 
> calculation crashes almost immediately with the following error messages 
> (see also attached files):
>
> [PATIENT]
>
> ...
>
> corrupted double-linked list
>
> corrupted double-linked list (not small)
>
> cp2k.popt: malloc.c:4106: _int_malloc: Assertion `(unsigned long) (size) 
> >= (unsigned long) (nb)' failed.
>
>  
>
> Program received signal SIGABRT: Process abort signal.
>
> ...
>
> [EXHAUSTIVE]
>
> ...
>
> malloc_consolidate(): unaligned fastbin chunk detected
>
> malloc_consolidate(): unaligned fastbin chunk detected
>
>  
>
> Program received signal SIGABRT: Process abort signal.
>
>  
>
> Backtrace for this error:
>
> corrupted double-linked list
>
>  
>
> Program received signal SIGABRT: Process abort signal.
>
>  
>
> Backtrace for this error:
>
> malloc_consolidate(): unaligned fastbin chunk detected
>
>  
>
> Program received signal SIGABRT: Process abort signal.
>
>  
>
> Backtrace for this error:
>
>  
>
> Program received signal SIGABRT: Process abort signal.
>
>  
>
> Backtrace for this error:
>
> corrupted double-linked list
>
> cp2k.popt: malloc.c:4106: _int_malloc: Assertion `(unsigned long) (size) 
> >= (unsigned long) (nb)' failed.
>
> ...
>
> I'm running CP2K/2023.2-foss-2022a as compiled with Easybuild by our HPC 
> centre, but the same problems appear when I try the CP2K/2022.1-foss-2022a 
> version. However, when I run it with the CP2K/7.1-intel-2020a version which 
> is also available, both EXHAUSTIVE and PATIENT seem to be working 
> properly... Is this something that can be solved in some way or will this 
> require a different compilation of CP2K, possibly with the intel toolchain 
> instead of the foss toolchain? 
>
>
> Kind regards,
>
> Léon
>
>
>

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