atom/stress for ionic system

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1

I know somebody already asked for it, my question is if it is possible to use the dump file (since it outputs the x y z positions of the atoms) instead of the restart file in order to create the data files and do a single point calculation?

Thanks

2

I know somebody already asked for it, my question is if it is possible to
use the dump file (since it outputs the x y z positions of the atoms)
instead of the restart file in order to create the data files and do a
single point calculation?

yes. you could do that with VMD and the topotools plugin,
which can read and write data files (and VMD can read trajectories).

http://sites.google.com/site/akohlmey/software/topotools/topotools---documentation#TOC-writelammpsdata-file-name-atom-styl

please check the output of the written out data files.
atom or bond/angle/dihedral/improper types may be
renumbered.

cheers,
    axel.

3

Or you can just cut/paste a snapshot from the dump file into
the "Atoms" section of a data file. The reason it isn't automated
in LAMMPS is that often you need auxiliary info in the Atoms
section, that isn't in the dump file, or things are in the wrong order.

Steve