[lammps-users] i don't see how calculate the Enthalpy

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1

hi.
in this log file from lammps, i try to calculate the
enthalpy obtained with Thermo_style with equation:
  enthalpy= pe + press* vol (from thermo_style doc).

when i calculate this, i don't obtain the same and i
don't know exactly becouse, press and vol in the
thermo style custom are modified for something.

in the log file attach.
  -443.30489=-2858.6114+ press*vol
  press*vol=+2415.3065
but press/n_atoms *vol not is equal to 2415.3065.

whats i don't see?

thank you for all.

log.lammps (4.8 KB)

2

Here is the line in thermo::compute_enthalpy()
that generates the printed value:

  dvalue = etmp + ptmp*vtmp/(force->nktv2p);

etmp is total energy (pe + ke), and there
is a units conversion done via nktv2p

Steve