[QE-users] wavefunctions file

[Paolo Giannozzi]

On Tue, Mar 17, 2020 at 4:10 PM Offermans Willem <willem.offermans at vito.be>
wrote:

maybe you can enlighten us.
>

definitely not. All I know is that the "driver" mode was devised to be run
with iPi and was adopted by ASE as well.

Nothing or no one told me that this is not thoroughly tested
>

Of course it was tested, but the user basis is likely small and there are
no automated tests for it, so if something breaks it may easily go
undetected

How can we debug it?
>

As usual:
- Is it reproducible in all systems, or just in some specific systems, or
with some specific option or execution mode?
- Is it reproducible on other machines or compilers?
- Is it reproducible on a small test that can be quickly run?
- Is any message issued if you run it interactively (at the terminal)?
Once you have a reproducible small test, better if in serial execution,
please open an issue on Gitlab. Meanwhile, you can try to locate where the
code crashes by putting instructions like
  write(6,*) 'I am here'
  flush(6)
in PW/src/punch.f90. Presumably, it will stop somewhere in
"pw_write_binaries". Then you do the same inside pw_write_binaries. It's
dumb, using a debugger would be much better,  but it takes more time to
learn one than to look for the crash "the dumb way". Once the crash is
located, sooner or later one finds also why it crashes

Paolo

On 17 Mar 2020, at 15:05, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

On Tue, Mar 17, 2020 at 2:35 PM Offermans Willem <willem.offermans at vito.be>
wrote:

> The output file (pd.pwo) ends with:
>
> <snip>
> ….
>   @ DRIVER MODE: Message from server: STATUS
>   @ DRIVER MODE: Message from server: GETFORCE
>   @ DRIVER MODE: Returning v,forces,stress
>

are you running pw.x in "driver" mode?  this is a rather special feature
that is not thoroughly tested

     Writing output data file pwscf.save/
> </snip>
>

is this the end of file? nothing else? something went wrong while writing.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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