Adding timestep colum to output of ave/time

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1

Hi folks,

I’m trying to calculate the temperature of my system according to bins with fix temp/profile and then average it with ave/time.

For plotting purposes, it would be really helpful to have the timestep column near each block of data (to generate a 2D contour plot).

I was wondering how I can add a column of timesteps to the output file of ave/time.

The output file contains the timestep on top of each block of bins, whereas I would like to print the timestep as the 1st column (to the left of the Row column).

Something like this:

#Timestep Row c_temp[1] c_temp[2]

100 1 50 300.1

100 2 50 302.0

100 3 50 303.2

200 1 50 300.1

200 2 50 302.1

200 3 50 301.2

.

.

.

.

Thank you

2

I think the easiest way would be to modify the files after the run using a script.

If you really wanted to do it with fix ave/time, you'd have to modify the source. If I remember correctly, the writing is done in the constructor and the invoke_* methods of the FixAveTime class (fix_ave_time.cpp).

3

I think the easiest way would be to modify the files after the run using a script.

I second that. You will do yourself a favor if you learn a language like
Python. You could create that re-formatted file with probably

~10 lines of code. And then the world of file reformatting/info-extraction wlll be
your oyster.

Steve