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:

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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