Help: energy minimization does not work

Please reply to the list.

The simulation stops before the first output being made.

Have you tried running with "-echo screen"? How do you even know the
minimization is the problem? No output? This conflicts your earlier
statement where you show us the "Large force" message. Is that the
_only_ output?
Again: Output logs and runnable input files would certainly help
diagnose the problem.

Sometimes I have difficulty getting the "minimize" command to work.
You can always try running an ordinary molecular dynamics program
using a very small timestep and a high damping/friction for a little
while to relax the system. (typically using a combination of "fix
nve" and "fix langevin")

If it helps, there is an example of this approach here:
http://www.moltemplate.org/examples/nanotube+water/run.in.nvt

If you try this will different timesteps and it also fails, then that
tells you there is something more seriously wrong with your model
(such as two atoms in the same location).
Cheers

Andrew

And you should always attach an input script (or log) for people to avoid the guessing game.
Lots of users post questions on problems that are not even close to the true hurdle they are facing.

With minimization for example, tons of people cannot even handle properly the input params of the command, forget about checking the output of the minimization run in the log file. They get sentences like “linesearch alpha is zero” and still believe all went well. Always good to separate yourself from this group (will get you better attention from the guys who know better).

Carlos

Thank you for all your replies. Problem solve. It seems that the problem can be solved by modifying source code of the model. It has nothing to do with lammps.

Thank you for all your replies. Problem solve. It seems that the problem can be solved by modifying source code of the model. It has nothing to do with lammps.