[lammps-users] how to do energy minimization for the dump configuration

Dear LAMMPS users,

As LAMMPS provide energy minimization fuction for us, and I want to
use it to perform
energy minimization for the dump configurations, however, as I know
from the minimization
example in the package, the energy minimization followed by a period
of run, which minimized the last configuration. But my purpose is to
do energy minimization for a series of configurations in the dump
file. I am confused how to invoke the energy minimization funciton to
fulfill it. Any help is appreciated!

Best regards

LAMMPS will not read in dump files directly to do a minimization.
Rather you need to read a data file or restart file. You can write
files periodically as you run, then run another LAMMPS script
to read them in and minimize each one if you wish. Or you
could convert each restart file to data file via tools/restart2data.
Or you could use the Pizza.py toolkit to convert your dump files
into data files.

Note that you will need to do one LAMMPS run for each config
you want to minimize.


Thanks to Steve! It's lengthy to do so many LAMMPS runs for those restart files.
Maybe some codes needed to do that for the dump file.

Could someone suggest some tools? Thank you!

If i am getting it right you can after writing the restart files periodically, write one single input script and do minimization of all the restart files. Commands which would be useful in that case could be 'clear' 'variable' 'jump' 'label' 'next' etc. And in that case you can do with single LAMMPS run rather than multiple runs for multiple configurations. Hope this helps.


Zhimin Xiong wrote:

Arnab, thank you! I will have a try of these commands.
On the other hand, maybe it not convenient for data processing.
For example, I want to get the final energy of each configuration
after minimization and some other variables.