forrtl: severe (174): SIGSEGV, segmentation fault occurred about enso HOT 13 OPEN

I can correct the error using
ulimit -s unlimited
Thank you

from enso.

Thank you for pointing this out.
I will update the documentation so that this is clear.

By the way: Since you are most probably also using xTB: ulimit -s unlimited should be used in general for xtb
See: https://xtb-docs.readthedocs.io/en/latest/setup.html#setting-up-xtb

All the best,

Fabian

from enso.

You are right, but I could run xtb without explicitly set "ulimit -s unlimited".

Best regards

Gabriel

from enso.

xtb nowadays runs seldom into issues with stackoverflows since I removed most of the automatic arrays from the core implementation, yet stackoverflows happen from time to time also in xtb when you least expect them, setting ulimit -s unlimited mitigates this problem before it becomes one.

Compared to this anmr still relies heavily on automatic arrays which are placed on the stack rather than on the heap, requiring an adequately sized system stack to avoid running into stackoverflows.

from enso.

Thank you Sebastian Ehlert for you very clear explanation.

Best regards

Gabriel

from enso.

I'm having the exact same problem with running anmr. I have set ulimit -s unlimited successfully, and I carefully followed all of the instructions on the setting up xtb page, but I'm still getting the severe (174) segmentation fault error. I've successfully followed the usage example all the way up to the anmr command.
I'm pretty new to all of this, so is there something I'm doing wrong? I've simply put the anmr statically compiled binary in my path, is there something else I need to do with it, like setting LD_LIBRARY_PATH or something? I'm running windows subsystem for linux, ubuntu distribution on a windows 10 machine. I appreciate any help, thanks!

from enso.

Hi,

can you run anmr -h and get the anmr help page printed to your terminal?
If not please type ulimit -s unlimited in your terminal and re-run anmr -h . Does the output appear now?
Best,

Fabian

from enso.

Thanks for the speedy response Fabian.
No, I've tried it, and I get the exact same forrtl: severe (174) segfault error. I've double and triple checked that stack size is unlimited by running "ulimit -s" to verify that the printed response is "unlimited". It doesn't seem to matter what arguments I pass to anmr, the segfault error originally reported by Gabriel always comes up.

I'm not sure if this helps at all (again, I'm pretty new to all of this and I'm just following google suggestions), but I backtraced the segfault using gdb and I get:

0x000000000186ae60 in __libc_start_main (main=0x402030

from enso.

I will have to check if I can find an error. On my machine setting ulimit -s unlimited removes all stackoverflows

from enso.

Thanks, I appreciate your help. I was really excited to find this program. Accurately simulating NMR spectra would really help in my research. I've spent hours trying to figure out how to set up all of this to get it up and running. I'll be really disappointed if I can't overcome this final roadblock. Let me know if you come up with anything, or if you have any other tips or tricks for me to try.

from enso.

I recompiled the anmr binary anmr-new. You can test if this hopefully fixes your issue.

from enso.

Hi
I have also that error, and the only way to resolve, was to lower the amount of confs.
Albeit some other calculations work fine with more conformers to analyze, even the same exact compound analyze with crest or crest_combi.
I have to say I don't understand

from enso.

Edit on that part. I think the problem was the file done with crenso somehow, with censo I don't get that error

from enso.