[lammps-users] Minimization : linesearch alpha is zero

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1

Hi all

While running minimization, minimization terminates with stopping
criterion : linesearch alpha is zero, but the total energy of the
system is still very large. So when I try to run NVE, failure occurs
as the atoms just fly away.

How can I overcome this problem and run the minimization for a long
time, so that the system is in a minimia.

Thanks
Navdeep

2

Hi all

While running minimization, minimization terminates with stopping
criterion : linesearch alpha is zero, but the total energy of the
system is still very large. So when I try to run NVE, failure occurs
as the atoms just fly away.

from where do that atoms fly away?
i would suggest you investigate why.
most likely you have a very unphysical
configuration there and i would try to
resolve that first.

cheers,
    axel.

3

Are you running the most current (fully patched) version
of LAMMPS? There have been several upgrades to the
minimizer in the past couple months. I would also try
different minimzer options via the min_modify command.

Steve

4

Also, you can run dynamics initially with fix nve/limit
to get around this problem.

Steve