Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

xtb --ohess on certain computers #1131

Open
longdragoon opened this issue Nov 17, 2024 · 0 comments
Open

xtb --ohess on certain computers #1131

longdragoon opened this issue Nov 17, 2024 · 0 comments
Labels
unconfirmed This report has not yet been confirmed by the developers

Comments

@longdragoon
Copy link

Describe the bug
xTB (ver 6.7.1) --ohess fails on NERSC (https://docs.nersc.gov/)
xTB --opt followed by --hess works properly
xTB --ohess works on my PC and Grace (https://docs.ycrc.yale.edu/clusters/grace/)

To Reproduce
xtb --gfn 2 --ohess --input xcontrol mol_10.xyz > xtbopt.out &
xcontrol and xtbopt.out files are attached (renamed to .txt due to github requirement)
xcontrol.txt
xtbopt.txt

@longdragoon longdragoon added the unconfirmed This report has not yet been confirmed by the developers label Nov 17, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
unconfirmed This report has not yet been confirmed by the developers
Projects
None yet
Development

No branches or pull requests

1 participant