[Pw_forum] Version 5.2.1 for the PP program

[Holzwarth, Natalie]

Dear Filippo,
      Thanks for your helpful comments.     We have openmpi version
1.6-intel and the compiler version is intel-2012-lp64.      Please let me
know if more details are needed.     I did edit the partialdos.f90 file to
remove the advance="NO". So far,  we have found the 5.2.1 version to
perform well otherwise.        Thanks, Natalie


N. A. W. Holzwarth                                       email:
natalie at wfu.edu
Department of Physics                                  web:
http://www.wfu.edu/~natalie
Wake Forest University                                 phone:
1-336-758-5510
Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin
Physical Lab

On Mon, Sep 28, 2015 at 2:54 AM, Filippo Spiga <spiga.filippo at gmail.com>
wrote:

> Dear Natalie,
>
> which version of intel compiler? We need to track these information to fix
> backward compatibility and increase our testing coverage. Anyway, if needed
> I can generate a patch to revert only these specific issue within the next
> 24h.
>
> --
> Mr. Filippo SPIGA, M.Sc.
> Quantum ESPRESSO Foundation
> http://fspiga.github.io ~ skype: filippo.spiga
>
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> > On Sep 27, 2015, at 11:55 PM, Holzwarth, Natalie <natalie at wfu.edu>
> wrote:
> >
> > In testing the new 5.2.1 version of the program, I noticed that one
> change from 5.1 was in the partial density of states output from
> partialdos.f90 for the title line.
> >
> > For example, in version 5.1, the title line for the pdos output used
> > WRITE(4,'(" pdos(E)   ",$)')
> >
> > while in version 5.2.1 the same pdos output is changed to
> > WRITE(4,'(" pdos(E)   "), advance="NO"')
> >
> > For our intel compiler, the 5.1 version keeps the title line on a single
> line, while the 5.2.1 version puts each piece of the title line on a
> different line.   I guess it is not processing the  advance="NO"
> statement.    Since this title line is making the postprocessing difficult,
> I am tempted to put those write statements back to the 5.1 version, or
> perhaps there is a better solution.    Thanks in advance for your advice on
> this.       Natalie
> >
> > N. A. W. Holzwarth                                       email:
> natalie at wfu.edu
> > Department of Physics                                  web:
> http://www.wfu.edu/~natalie
> > Wake Forest University                                 phone:
> 1-336-758-5510
> > Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin
> Physical Lab
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>
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