Dear All,
I am doing simulations on gold using EAM potential.
I want to calculate force between atomic pairs. I used<br>compute 1 all pair/local force.<br><br>If I understand the documentation file correctly, the output file<br>should have atomic indices for each pair and force between the atomic pair. <br>But I could not get the atomic indices in the output file <br><br>This is the dump command I used<br>dump 2 all local 10 force.pair index c_1.<br><br>Can anyone help me<br><br>Thanks in advance<br>Sivashankar<br><br><br>
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You get the pair indices for the dump command from compute property/local
with its patom1 and patom2 keywords. You should also note
that pair_style EAM will only return the pair-potential part of the EAM
potential as the “force” between I,J, not the embedding term. There is no
simple conceptual way to calculate a force between 2 atoms that are part
of a many-body potential like EAM.
Steve