Jeroen Koopman
Jeroen Koopman
Hello, I hope this message finds you well. I encountered an issue while replicating the test using one trajectory, and I received the following error message: "xargs: wrapped_qcxms: terminated by...
**Describe the bug** When trying to optimize only H-Atoms, xtb does not respect the fixation of atoms in place anymore. I tested also 6.7.0, where this issue is not occurring....
- Removed: `source /opt/intel/oneapi/compiler/2024.0/env/vars.sh`