Timestep

[sthinius87]

Hello,
I am little confused about the timestep. Your default unit for the time step is 1ps, which can be quite a lot for AIMD.
Does it mean I need to prepare *raw-files in units of 1ps? or is there an option to set the time-step of the simulation?

Thanks for help
Sascha

[njzjz]

The time step is dependent on your system. You can set to any value. The default value is 1 fs?
By the way, that doesn’t mean you need to use every time step for training.

[jameswind]

Hi Sascha, There is no need to specify the time step in the raw data file. The raw data does not necessarily come from an MD/AIMD simulation. Any misunderstanding?

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On Wed, Jul 1, 2020 at 9:16 PM Jinzhe Zeng ***@***.***> wrote: The time step is dependent on your system. You can set to any value. The default value is 1 ns? By the way, that doesn’t mean you need to use every time step for training. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <https://github.com/deepmodeling/deepmd-kit/issues/233#issuecomment-652412137>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AEJ6DCYAKAQJQM3KXPZDGQDRZMZLTANCNFSM4OND3BLQ> .