Thank you very much.

Arun

Thank you very much.

Arun

this is easily confirmed by changing your input to:

pair_modify mix arithmetic compute no

kspace_style pppm 1.0e-4

delete_bonds all multi remove

compute 1 all pe pair

compute 2 all pe bond

compute 3 all pe angle

compute 4 all pe dihedral

compute 5 all pe kspace

thermo_style custom time pe c_1 c_2 c_3 c_4 c_5

BTW: this means that what you complained about, i.e. that the tail

correction was active is not correct either.

nevertheless, the patch i proposed should be applied, since compute no

is indeed incompatible with shift yes and tail yes.

axel.