MACE input parameters questions #344
-
I clearly put --device='cuda' and '--E0s="average" somewhere below in my job submission file. But when I check log file, training used cpu, not gpu. Plus, the training job couldn't recognize my E0s setting, so the log file shows E0s=None, and the training crashed. Also, I set
in the middle of input parameters in my job file, but for some reason they are ignored in the log file as num_channels=None, max_L=None. I really have no idea why this happens, I can only guess the order of input parameters matters. Is this correct? If this is true, where can I find the proper order of input parameters? Or am I doing something wrong in other parts?
Using that extxyz input file data, can I train the model from the scratch using energy, force, and stress as loss functions, while using loss coefficient scheduler? Problem is, it looks like I can set up only single value in loss parameter, so I don't know how can I achieve that... For example, I tried:
But this does not work, as I see those from log files:
I want the training to print out rmse and mae of energy per atom, forces, and stress. How can I achieve this? In the same way, if I want to use four loss functions (energy, force, stress, and charge per atoms), how should I set up the input parameters? |
Beta Was this translation helpful? Give feedback.
Replies: 2 comments 15 replies
-
|
Beta Was this translation helpful? Give feedback.
-
Hey,
MACE currently does not support charges. |
Beta Was this translation helpful? Give feedback.
Hey,
MACE currently does not support charges.