[SHARE] Tool for reloading a *.liggghts dumpfile

Hi,

We often have the problem to restart a simulation after a specific timestep.
You can make reload-files every N-time, but I think this will cost a lot of time (in fact you are writing down the same information twice in dump- and reload file).

Thats why I coded a tool to transfer a .liggghts file (which was dumped with dump*.liggghts and inherits every data of a single dumpstep) to a reload.pour file.

I attached the code and a 64bit precompiled executable.
The ussage is: d2r INFILE OUTFILE DENSITY (because density is currently not dumped to liggghts-file)

In your inputscript you can use

read_data in.pour add

to reload the outfile as starting point of your simulation.

It's also possible to reload a pour-file ever n-th timesteps, for example if you have a equil-state-package which you want to be inserted every n-th ts:
1st copy the pour file for every insertion timestep and call ist in.pour_{timestep_of_insertion}
2nd use in your inputscript:

run 40000 upto every 5512 &
"read_data data/in.pour_* add"


be careful: there is a known bug in liggghts, that you can not insert with "read_data", after a atom has left the system (I think this will be fixed in next release)

Mybe this tool can be added to the Tools-Directory ?!

greez,
Christian