static calculation in lammps

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1

DearLAMMPS users,

can anyone please tell me, is there any possibility to do static calculations in LAMMPS. I wanted to print energy and force of each atom in x y z direction for particular configuration.

2

Hi,

I think you can. Do not define any fix or use 'run 0' running for the current state while you can define compute/atom to compute.

Thanks,
Vinit

3

thank you
I got fx fy fz values at run 0 through dump file. could you please help me is there any possible to get energy in all three directions i.e Ex Ey Ez

4

Energy has no direction. It is a scalar. You can get access to the potential energy per atom through defining compute pe/atom.

Axel

5

Thank you for the clarification.