How to store data in loops?

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1

Dear all,

First of all, thank you very much for your useful help.

My program look like this:

label loop1
apply strain (displace_box)
minimize
save potential energy
next n
jump in.file loop1

My problem is how can I store the potential energy in a file?

Thank you.

Tam

2

You could simply use the print command within
the loop, which will print it to the screen and log file.
If you tag the print line with a unique string, then
you can grep for it in the final log file.

Steve