Save output configuration

[mquevill]

Canonical Tinker would print out an output configuration file after a run with dynamic that would get appended with the version (file.xyz, file.xyz_2, etc.). I have been running simulations from the master branch of Tinker9, and it has not created these output files. While I can extract this last frame from file.arc (regardless of archive being present in the keyword file), having it automatically created at the end of the run is something that can be very useful.

Is there a keyword that I am missing to get this printed out? I have tried tweaking a few things, but have not been able to get that output.

The following commands create only "ar94.arc" and "ar94.dyn" files.

cd example/
tinker9 dynamic ar94 10000 1 1 1

[zhi-wang]

I think ".xyz_2" file must have been created by another program, probably "minimize". I don't remember that "dynamic" may create an ".xyz_2" file.

[mquevill]

Ah yes, you are right - dynamic doesn't produce an output .xyz_2 file. While the resulting .dyn file can be used to (re)start a simulation, is there an easy way of extracting the last configuration of an archive file without knowing how many steps were taken?

[zhi-wang]

Let's say you have 1000 atoms in your system, how about the following command:

tail -1002 file.arc > file.xyz_2

[leucinw]

How about this

tail -n `cat your.xyz | wc -l` your.arc > your.xyz_2