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OrderN / CONQUEST-release

Full public release of large scale and linear scaling DFT code CONQUEST
http://www.order-n.org/
MIT License
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Possibility of stopping properly MD whereas the number of steps is not reached #311

Closed lionelalexandre closed 3 months ago

lionelalexandre commented 3 months ago

it would be nice to have the possibility of stopping MD run on-the-fly by using an flag in Conquest_input or file (like STOPCAR in VASP).

AugustinLu commented 3 months ago

Creating a file named CQ.stop should stop the simulation. Is it what you are looking for?

https://github.com/OrderN/CONQUEST-release/blob/6bf8f4a8c20fd4fa8f1c7baeb8a6b1f23a6d2408/src/io_module.f90#L3532

lionelalexandre commented 3 months ago

Thank you very much, I didn't know...