A doubt on post processing tools

LAMMPS LAMMPS Mailing List Mirror
1

Dear Lammps Users

I ran a NPT simulation. I need to extract the box length at every time instant for some post processing. I have saved my coordinate files as coord.*.txt so that I have the coordinates in every 1000 timesteps with the box length info.

Q: Is there a tool in pizza.py which extracts the box length as a function of time and outputs in a separate file? Or do I need to write a post processing script to do this?

Thanks in advance

Regards

Vaidyanathan M S

Dept of Chemical Engg

UT Austin

2

The answer is in the Pizza documentation. Here is one way to get what
you want. There may be others.

time,box,atoms,bonds,tris,lines = d.viz(index) return list of viz objects

Aidan

3

Couldn't you just use a compute command along with fix ave/time to create an output file with exactly this information?

—AEI

4

Dear Aidan and Ahmed

Thanks alot Ahmed and Aidan. Thanks alot for your replies.

Fix ave/time would print the box size at every instant with the averaged value across previous runs, isnt it? But I needed to extract that data from that file (tokenizing those values from that particular line) to use in other program.

Yes, I shall try what Aidan suggested. I am new to Pizza.py and hence I asked. Thanks again.

Regards

Vaidyanathan M S

Dept of Chemical Engg

UT Austin

5

If you are new, you should read the doc page first. Only ask things
that are not in the doc page.