Comments (2)
This was an issue with the parallelization of the hessian calculation. Anyone who can not use the bleeding edge version (commit edcfbbe) can still run hessian calculations with GFN-FF on one core. To do so:
export OMP_NUM_THREADS=1,1
from xtb.
Maybe @Thomas3R can take a look?
from xtb.
Related Issues (20)
- LMO calculation for alkali atoms
- aISS docking issue on a biological structure HOT 4
- Build Error When Enabling GPU Support: Unsupported C Standard HOT 2
- Remove or improve fragment printout
- A question about PTB HOT 1
- Perplexing Fukui Indices HOT 5
- Gibbs free energy calculations HOT 1
- Can I apply unilateral periodic box condition separately for each molecules? HOT 1
- Fock contribution Matrices unit in the SCF
- Segfault w/ CPCM-X on small molecules
- CM5 GFN2 charges
- hess and ohess don't support diatomic molecules? HOT 2
- Hessian calculation with non-equilibrium geometry crashes instead of printing a warning HOT 1
- Update docs mentioning `xtb-python` HOT 1
- A Warning Appears with Reactor
- File reads fail with ifx compilation HOT 2
- Add libiomp5md.dll to xtb-6.7.0-Windows-x86_64.zip
- Minimum Hopping xtb 6.7.0
- Mark OpenMP dependency as `language: 'fortran'` in meson/meson.build HOT 1
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from xtb.