[lammps-users] pe/atom

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1

Dear experts,

Hello, I want to calculate the potential energy of each atom under the LJ potential function and calculate the potential energy distribution. I think I need to use compute 1 all pe/atom this command. My question is: I want to print the information of the potential energy of each atom at different times.

Looking forward to your reply.

Rong

2

You can use the dump command to output the result of compute pe/atom to a dump file whenever you wish.

Steve