Error message when trying to reproduce an example: invalid pointer

[gosiao]

Dear Colleagues,

I'm trying to reproduce an example https://crest-lab.github.io/crest-docs/page/examples/qcg/example_1.html using crest distribution via conda

       Version 2.12,   Thu 19. Mai 16:32:32 CEST 2022
  Using the xTB program. Compatible with xTB version 6.4.0

First, I got this error message:

ERROR STOP No xtb-IFF found. This is currently required for QCG and available at https:/github.com/grimme-lab/xtbiff/releases/tag/v1.1

so I installed xtbiff and restarted an example; but this time I got this error message:

munmap_chunk(): invalid pointer

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x14fc21e9751f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#1  0x14fc21eeb9fc in __pthread_kill_implementation
	at ./nptl/pthread_kill.c:44
#2  0x14fc21eeb9fc in __pthread_kill_internal
	at ./nptl/pthread_kill.c:78
#3  0x14fc21eeb9fc in __GI___pthread_kill
	at ./nptl/pthread_kill.c:89
#4  0x14fc21e97475 in __GI_raise
	at ../sysdeps/posix/raise.c:26
#5  0x14fc21e7d7f2 in __GI_abort
	at ./stdlib/abort.c:79
#6  0x14fc21ede675 in __libc_message
	at ../sysdeps/posix/libc_fatal.c:155
#7  0x14fc21ef5cfb in malloc_printerr
	at ./malloc/malloc.c:5664
#8  0x14fc21ef5fdb in munmap_chunk
	at ./malloc/malloc.c:3060
#9  0x14fc21efa499 in __GI___libc_free

i also tried to run this example with crest installed from sources and as a pre-build executable, but I always end up with some errors, and cannot reproduce this example.

I'm using gfortran and gcc (11.4.0) and ulimit -s unlimited

I'll greatly appreciate your help, thank you!

best wishes, Gosia

[cplett]

Hi, QCG had a few bugs in crest version 2.12. I would therefore recommend the current continous release of crest. There, the xtbiff program was replaced by the aISS docking algorithm of xtb. However, this requires at least xtb version 6.6. If you want to use the old xtbiff program with the continous release of crest, the "--xtbiff" flag has to be provided. Maybe, this caused the error of the installation from source.

[github-actions[bot]]

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