Hello,
are there some functions already embedded in Lammps which can do such jobs, for instance, sorting/rearranging the atoms according to their z-coordinate values from low to high, or similar things?
Thanks and regards.
Xiang Gu
I am not sure if LAMMPS has this (did not check the whole manual,
perhaps you can do so). However, if you are working on a Linux/Unix
OS, you can use the sort command to sort atoms according to thier
x/y/z coordinate values. For example, if "file.xyz" has the x, y, and
z co-ordinates in the 1st, 2nd and 3rd columns respectively, the
following script will sort the "z" co-ordinates of the atoms in
increasing order:
cat file.xyz | gawk '{print $3}' | sort -g
If you want to sort it in decreasing order use also the -r option in
sort, as follows:
cat file.xyz | gawk '{print $3}' | sort -r -g
Regards,
Manoj
Institute for Plasma Research, BHAT,
Gandhinagar, Gujarat, India - 382428
You can bin atoms in 1d spatially via the fix ave/spatial
command, for the purpose of accumulating stats on them.
But there is no global sort in LAMMPS. Not a very parallel
operation. Since processors own spatial domains, what
does it even mean to sort the atoms, when they are
spread across procs. Why do you want to do it?
Steve