[lammps-users] bug in dump epair?

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1

Dear all,
Is there a reason that the long range electrostatics are not included when using the dump epair command? If I use the command

pair_style lj/charmm/coul/long 8.0 10.0
kspace_style pppm 1e-04
dump 1 all custom 10 test.lammpstrj tag epair

and add up all of the energies, the total is only equal to e_coul + e_vdwl (e_long is not included). If I do
pair_style lj/cut/coul/cut 10.0
kspace_style none
dump 1 all custom 10 test.lammpstrj tag epair

then I get the correct result. Was this by design?

Regards,
Tamara

2

As Vikas said, the per-atom energy computed by dump is only
the short-range part. LAMMPS does not compute per-atom
long range energy, only total long range energy.

Steve