[QE-developers] bug in cppp.x, QE v7.0

[Paolo Giannozzi]

In a better design, there would be no need to reorder atoms by type ... !
I took the liberty to put your remark on GitLab so that it is not forgotten

Paolo

On Mon, Mar 7, 2022 at 4:54 PM Milner, Scott Thomas <stm9 at psu.edu> wrote:

> The current version of QE, v 7.0, has a problem with the utility cppp.x,
> namely:  cppp.x outputs atoms sorted by element, whether or not the input
> to cp.x was given in that order.
>
> cp.x itself behaves properly with ATOMIC_POSITIONS entered in “molecule
> order”, i.e., reflecting the connectivity of atoms into successive
> molecules, as might be supplied by a classical MD simulation platform or
> molecule-building software.   With such input, cp.x writes log entries to
> stdout that include snapshots of atomic positions in the same order as
> input.
>
> However, it appears that the .pos and .for files saved by cp.x are sorted
> by atomic number, in the same order as atom types were given in
> ATOMIC_SPECIES.  As written, cppp.x apparently outputs atoms in this sorted
> order.  This is really awkward; in a better design, cppp.x would output
> atoms in the same order they were input.
>
> Scott Milner
> William H. Joyce Professor
> The Pennsylvania State University
> Department of Chemical Engineering
> 204 CBE Building
> University Park, PA 16802
> (814) 863-9355
> stm9 at psu.edu
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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