[Q-e-developers] problem with pp

[Nicola Manini]

On 01/11/2012 10:01 AM, Paolo Giannozzi wrote:
> Please choose one of the following:
>
> a) the data file ge100-p2x1-out.save, generated by v.4.3.2 of pw.x,
>     cannot be read by v.4.3.2 of pp.x, while the same procedure was
>     working in v.4.0
> b) the data file ge100-p2x1-out.save. generated by v.4.0 of pw.x,
>     cannot be read by v.4.3.2 of pp.x,
> c) none of the above (please specificy)
>
> I can anticipate that if a) applies, with 99.99% probability
> it is a (well-known) problem of miscompilation (by gfortran) of
> iotk; if b) applies, we need the pw.x data to see why it happens

It is most likely a).
As I answered to Emine, I did single-version tests: in both tests 
(4.0-working and 4.3.2-failing) I used the matching version of pw.x and pp.x 
(with the same input files; the total energy and other outputs of pw.x look 
identical for the two dft calculations).

 From the output I see no sign that the ge100-p2x1-out.save is even opened 
(the log says nothing about this), so for as much as I know the error could 
even occur at the level of reading stdin.

Anyway, as you say it is probably a miscompilation of iotk.
My gfortran version is
GNU Fortran (GCC) 4.1.2 20080704 (Red Hat 4.1.2-51)
Copyright (C) 2007 Free Software Foundation, Inc.

Are you aware of newer versions of gfortran which compile iotk fine?

Thank you, ciao,
			Nick