[CP2K-user] [CP2K:19894] FFTW_PLAN_TYPE PATIENT and EXHAUSTIVE not working

[Léon Luntadila Lufungula]

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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