Hello Everyone
I am trying to extract the minmised coordinates by following the quoted suggestion from akohlmey
“You can define a new dump after the minimize, do a ‘run 0’ and then
close the dump.”
using following commands after minimisation
dump 2 neighbours atom 100 2dump.min
run 0
undump 2
but algorithm is not writing minimised coordinates in 2dump.min, what could be reason to this behaviour ?
Irslan Ullah Ashraf
If your current timestep is not a multiple of 100, then it will not dump on that timestep. Try
dump 2 neighbours atom 1 2dump.min
instead. From the docs:
Note that this means a dump will not be performed on the initial timestep after the dump command is invoked, if the current timestep is not a multiple of N.
What you see is documented behavior!
You are referring to a 10 year old message from the mailing list archives.
There is a much better way to do the same using the “write_dump” command.
As I commented before, you need to spend more time reading documentation.