Has anyone used any commands to dump out in his/her wanted style?

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1

Dear All,

My simulations generates so gigantic output files. It is basically due to using a reactive FF as well as dumping out data very frequently.

Here is my dump command that I am currently using:

dump 1 all custom 5 dump.coordNVT id type x y z

my time step is 0.1 fs and the simulation is run for 3000000 fs. Basically at the end my dump.coord file contains of data of 600000 steps.

What I need is to somehow split the dump.coord file on fly i.e. to ask LAMMPS to dump out every N steps into a different file. For instance, chosen N=285000, I would expect to have three dump.coord files. The first one is containing the information associated to steps 0-284999, the second one 285000-569999 and so on so forth.

Up to now, after every single of my simulations I have to use the split -l command in linux to split my files which wastes too much of my time.

I do appreciate if anyone can suggest me a solution.

Best,

H. RJ.

2

The sizes of the dump files are irrelavant to your pair style but your dump command. You can use the loop command to run your simulation in loops and within each loop write a different dump file. But it is actually much easier to do this in post-process.

Ray