Segmentation fault

[jp78fr]

Hi,
I'm having small problems with the gcc version of Multiwfn. The compilers used are gcc and gfortran (version 13) installed with HomeBrew on a MacBook Air 2020 (Intel) and on a MacPro 2023 (M3 Pro chip).
On the Intel, the version with GUI (or without) stops on certain functions calculating a grid (e.g. 20 // 4 // 2) due to an error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0 0x11b790aae
#1 0x11b78fc8d
#2 0x7ff800b0537c
#3 0x103ccb3d5
#4 0x103398bb9
#5 0x103aed80c
#6 0x103d8c754
#7 0x10306027f
#8 0x103065aa6
#9 0x7ff80074c385
zsh: segmentation fault

I have the same problem with the non-GUI version on M3. Same error also, when I install the version via HomeBrew.
In both cases, I initialized :
export OMP_STACKSIZE=64000000

IF, on my intel mac, I compile with OneAPi I don't have this problem. But I had to add -heap-arrays to the compilation options to avoid this type of error.
Could you give me an idea?

Thank you,
Jean-Pierre

[jp78fr]

I forgot, the installation or compilation is fine. The error is at runtime

[kjelljorner]

I'm not too familiar with this problem, but generally it would be that you run out of stack memory. Generally you cannot increase the OMP_STACKSIZE on Mac, but you would need to increase the size at compile time. You can maybe check out this issue and see if you can get something working?

grimme-lab/xtb#303

Here's a similar recipe.
https://github.com/awvwgk/homebrew-qc/blob/main/Formula/xtb.rb

[kjelljorner]

I cannot reproduce your problem even with a quite large calculation (286 MB molden file). Could you share the file that you are running?

[kjelljorner]

Have you set ulimit -s unlimited before launching Multiwfn?

[kjelljorner]

Closing this as fixed with the latest bug fix of Multiwfn and per our correspondence @jp78fr