How to seperate the .tatb file?

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1

Hi,

I am trying to use LAMMPS to run a MD simulation of the glucose system. I want use fix reax/bonds command to analyze the inter-molecular bonds. 
However, the output .tatb file is about 5GB. It is so hard to analyze.

Do you have any advice for me to seperate the .tatb file? I want to output this file as every number steps.
My fix reax/bonds command is as follows.

"fix reaxbonds all reax/bonds ${dumpout} bonds.${fname}_${temperature}_${srate}_${tstep}_${bc}.tatb" 


Thanks for your help,

Emily
2

Hi,

I am trying to use LAMMPS to run a MD simulation of the glucose system. I
want use fix reax/bonds command to analyze the inter-molecular bonds.
However, the output .tatb file is about 5GB. It is so hard to analyze.

the file has some comment in the beginning about what the entries mean.
what information exactly are you looking for?

have you visualized your trajectory?
for example in VMD with DynamicBonds representation?
that is what i would do first to determine what is
happening overall and based on that, i would start
wondering about how to analyze the data.

Do you have any advice for me to seperate the .tatb file? I want to output
this file as every number steps.

again, without knowing anything about what exactly it is
you want to learn from the simulation(s), it is difficult to give
any advice.

cheers,
   axel.

3

I suggest you write a simple post-processing script
to break the big file into smaller files.

Steve