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 <div class="gmail_quote"><div dir="auto" class="gmail_attr">Léon Luntadila Lufungula schrieb am Montag, 12. Februar 2024 um 10:42:16 UTC+1: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="direction:ltr"> <div style="direction:ltr;margin-top:0in;margin-left:0in;width:7.6041in"> <div style="direction:ltr;margin-top:0in;margin-left:0in;width:7.6041in"> 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 </div> </div> </div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/75be4bfe-64c0-4074-a4e7-54343af96d7fn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/75be4bfe-64c0-4074-a4e7-54343af96d7fn%40googlegroups.com</a>.