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Segmentation Fault Error in stda-xtb Calculations for Large Molecule

Open Wilson-0419 opened this issue 7 months ago • 3 comments

Describe the bug I am currently performing stda-xtb calculations on a large molecule consisting of 875 atoms using xTB version [insert version here]. During the computation, I encountered a segmentation fault error.

forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source
xtb4stda 000000000142A4D4 Unknown Unknown Unknown xtb4stda 00000000015F2280 Unknown Unknown Unknown xtb4stda 000000000048903B Unknown Unknown Unknown xtb4stda 0000000000477686 Unknown Unknown Unknown xtb4stda 0000000000405372 Unknown Unknown Unknown xtb4stda 000000000040205E Unknown Unknown Unknown xtb4stda 00000000015F3720 Unknown Unknown Unknown xtb4stda 0000000000401F47 Unknown Unknown Unknown

input: 1cpxM.in.zip

command: xtb4stda 1cpxM.in --chrg -2 --uhf 4 > 1cpxM.out

output: 1cpxM.out.zip

error: 1cpxM.cs.e46480.zip

Additional context Calculations on smaller molecules complete normally without any issues.

Thank you for your assistance.

Best regards, Wilson

Wilson-0419 avatar Jun 25 '24 13:06 Wilson-0419