Deepmd lammps error! #4448
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dlProjectYue
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Please follow the error message.
I don't quite understand here why only the diagonal elements of the stress are used. |
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I have trained a dp model and want to validate the results by using lammps to run MD. But when I use an origin script without no errors to run MD, it shows the errors bellow:
![errors_lmp](https://private-user-images.githubusercontent.com/85020793/391421186-927eccaf-6e4b-413d-b7c3-e0bf82321f58.png?jwt=eyJhbGciOiJIUzI1NiIsInR5cCI6IkpXVCJ9.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._JRNYN5gW4ZYWjJMboH1IyaNhBnP2gmUH2CSDMTXeuo)
The script I use is shown bellow:
compute cchunk all chunk/atom bin/1d z lower ${fraction} units reduced
compute stress all stress/atom NULL
variable press atom -(c_stress[1]+c_stress[2]+c_stress[3])/(3.0vol${fraction})
compute binpress all reduce/chunk cchunk sum v_press
PLEASE HELP ME !
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