Sort output for write_data

Hi all,

Is there a way to sort the output of write_data by atomID? Currently my output looks like this:

Atoms # full

3168 1056 2 4.2380000000000001e-01 3.9590968315535742e+00 5.1214684431362407e+00 4.7076883994854510e+00 0 0 0

3166 1056 1 -8.4760000000000002e-01 3.1224160405880550e+00 4.7825903989161720e+00 5.1379552789483229e+00 0 0 0

3167 1056 2 4.2380000000000001e-01 3.0640073158964061e+00 5.1310250369468342e+00 6.0734684868764219e+00 0 0 0

2424 808 2 4.2380000000000001e-01 3.3437726545058655e+00 1.7385933406978349e+00 7.4533119230031613e+00 0 0 0

253 85 1 -8.4760000000000002e-01 2.4355834267681522e+00 7.4094822873372879e+00 6.5912894140659417e-01 0 0 0

and I want it to look like this:

Atoms # full

1 1 1 -8.4760000000000002e-01 1.8674221809744726e+01 3.3225117357993973e+01 2.0846518425580687e+01 -1 -1 0
2 1 2 4.2380000000000001e-01 1.9057585126946691e+01 3.2301585037508367e+01 2.0835417764380679e+01 -1 -1 0

3 1 2 4.2380000000000001e-01 1.8981402841958381e+01 3.3703654489840012e+01 2.1669101920917971e+01 -1 -1 0

4 2 1 -8.4760000000000002e-01 1.8990710037023366e+01 2.4462512639510162e+01 3.5514119286496232e+01 -1 -1 -1

5 2 2 4.2380000000000001e-01 1.8369472439228179e+01 2.4339384129223486e+01 3.4740229065051174e+01 -1 -1 -1

I know how to sort the output for dump (with dump_modify). However, I need to have the output in the same format as a data file with atom style full. Most importantly, I need the Bonds and Angles sections of the data file.

Thank you very much for your time and help!

Best,
Filip

Hello,

dump_modify sort is the command you want.

https://lammps.sandia.gov/doc/dump_modify.html

Zeke

Hi all,

Is there a way to sort the output of write_data by atomID? Currently my output looks like this:

not directly.

[…]

I know how to sort the output for dump (with dump_modify). However, I need to have the output in the same format as a data file with atom style full.

why?

Most importantly, I need the Bonds and Angles sections of the data file.

You can always read one piece of information from one file and the other from the other file.
Or you can write a tool yourself that will post-process the Atoms section of your data file.

Axel.

Thanks Axel! I’ll do the sorting as part of the post-processing then.

Best,
Filip