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

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?

you already have it. just extract it from the log file.

axel.