Printing the thermo output during minimization into a seperate file

Hi,

I’m using fix indent command to simulate nanoindentation on Silicon. In the fix indent command the forces on the indent are imposed during energy minimization, and I can get the force on the indenter using the output of that fix (hope it’s correct). So what I need to do is, I need to write the fix indent output and other thermo outputs (such as pe) during minimization into a separate file. However, the fix print does not invoked during minimization. Is there any other way to do that?

Many thanks,

Hansinee Sitinamaluwa

The thermo output is going to the screen and the log.lammps
file. So you can post-process the log.lammps file
to extract the data you want. The tools/log2txt.py script
will extract columns of a log file into another file,
with a one-line command.

Steve

Thanks Steve.

Cheers,
Hansinee

I would see also the fix print command with the file keyword, which allows you to append global data to a file independent from the log.

Anthony

Hi Anthony,

Thanks for the reply. I know that fix print command can write global data into a separate file independent from the log. However fix print is not invoked during energy minimization so it does not write anything. I actually needed to know if there is any way to get global data during minimization into a file independent from the log.

Many thanks,
Hansinee

Ah I did not realize fix print was not called during a minimization run, my mistake.

What's preventing you from simply post processing a log file containing both quantities?

Anthony

Hi Anthony,

Actually nothing prevents me post processing the log file. However, I'm simulating nanoindentaion on silicon by moving indented 0.1 Angs each time for a indent of 1nm into material, and performing energy minimization after each 0.1 A step. So it involve 100 energy minimizations. So I find it bit time consuming to post process the log file. However I can extract the needed information from the log file as you and Steve said.