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grimme-lab / xtbiff

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
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SIGSEGV error #4

Closed glagovsky closed 6 months ago

glagovsky commented 8 months ago

Hi,

I'm trying to use QCG via crest on Linux server and I am getting SIGSEGV/SIGABRT errors (screenshot attached). I can see that xtbiff runs for some time and then stops. Xtb (6.6.1) and crest (2.12) without QCG are working perfectly.

From xtb_opt.out file located in tmp_grow:

######################################################################## [WARNING] Runtime exception occurred -1- gfnff_setup: Could not read topology file. ########################################################################

The server is running CentOS Linux 7 (Core), Kernel: Linux 3.10.0-1160.95.1.el7.x86_64

output from terminal: log1.txt log2.txt

xtbiff_error

Thanks in advance, Yuri

cplett commented 7 months ago

Hi Yuri, in crest 2.12 there was a problem with the QCG. If you have the possibility, I would suggest to try a crest version compiled from the current source code or version 2.11.2.

glagovsky commented 6 months ago

Thanks, I've tried the precompiled latest pre-release version (2719412) and it worked (only with one processor, though).