[lammps-users] MEAM problem with LAMMPS 2010

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1

Hi,

We have noticed a problem while running the more recent LAMMPS versions using the MEAM package. Specifically, for
a given atomic configuration, the cohesive energy for the recent versions is significantly off with respect to the results obtained
for LAMMPS 2009.

As an example, I'm attaching the input file that minimizes the energy of the A11 phase of Gallium for a given fixed volume. The correct energy per atom
should be -2.9945 eV per atom.

This value is correctly reproduced by a version of LAMMPS from 2009. The 2010 version, however, gives a result that is far off.

Any ideas?

Maurice

log.lammps2010 (2.35 KB)

log.lammps2009 (2.36 KB)

in.Gatest (1.03 KB)

Ga.meam (79 Bytes)

library.meam (9.58 KB)

2

I can't recall any significant changes to MEAM in that time frame. But let's
see what Greg says. Greg - the initial (time 0) energy and other thermo
seem quite different on these 2 runs. Any idea why? I can dig out an older
tarball if that helps.

Steve

3

Could it be the minimization? I recall that the minimization procedure
was changed over the past year.

Zhun-Yong