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Detect the lattice parameter change during a MD run #27

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WardLT opened this issue Nov 8, 2023 · 2 comments
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Detect the lattice parameter change during a MD run #27

WardLT opened this issue Nov 8, 2023 · 2 comments
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WardLT commented Nov 8, 2023

Our quality check for the MD simulations is to determine whether the lattice parameters have changed.

The current strategy is to detect whether any of the lattice parameters have changed more than 5% after 400k steps.
@WardLT WardLT self-assigned this Nov 8, 2023
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branch lammps_result_analysis is created

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WardLT commented Dec 12, 2023

Closed by #30

@WardLT WardLT closed this as completed Dec 12, 2023
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