lammps/examples/peptide/README

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If you get bogus, large energies on timestep 0 when you run this
example in.peptide, you likely have a machine/compiler problem with
the pair_style "long" potentials which use Coulombic tabling by
default.
See the "Additional build tips" sub-section of the manual in
Section_start.html in the "Making LAMMPS" section for details and
suggestions on how to work around this issue.