For the same model, I ran simulations with the value (OMP_NUM_THREADS) set to 1 and 2, respectively, yielding drastically different results as shown in the figure below. When the parameter is set to 2, the simulation runs exceedingly slowly and generates a warning: "the movement of atom is larger than the length of cell," ultimately causing the simulation to terminate prematurely.
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
[ ] Verify the issue is not a duplicate.
[ ] Describe the bug.
[ ] Steps to reproduce.
[ ] Expected behavior.
[ ] Error message.
[ ] Environment details.
[ ] Additional context.
[ ] Assign a priority level (low, medium, high, urgent).
[ ] Assign the issue to a team member.
[ ] Label the issue with relevant tags.
[ ] Identify possible related issues.
[ ] Create a unit test or automated test to reproduce the bug (if applicable).
[ ] Fix the bug.
[ ] Test the fix.
[ ] Update documentation (if necessary).
[ ] Close the issue and inform the reporter (if applicable).
Describe the bug
For the same model, I ran simulations with the value (OMP_NUM_THREADS) set to 1 and 2, respectively, yielding drastically different results as shown in the figure below. When the parameter is set to 2, the simulation runs exceedingly slowly and generates a warning: "the movement of atom is larger than the length of cell," ultimately causing the simulation to terminate prematurely.
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)