[Q-e-developers] QE 5.1 phonons and xml with gfortran

[Giovanni Pizzi]

The problem appeared with these input files (a very simple 5-atom 
perovskite, also UPF attached):

http://dl.dropboxusercontent.com/u/14682673/work/issues/qe-gfortran-5.1-problem.tar.gz

but it appeared (on the same machine) also to a colleague on a different 
perovskite.

It this works for you, then it is probably a problem on our cluster.

Thanks,

Giovanni



On 06/12/2014 05:24 PM, Paolo Giannozzi wrote:
> I just tried with examples and didn't find any problem.
> Is your problem always present or only in some specific
> cases?
>
> P.
>
> On Thu, 2014-06-12 at 15:33 +0200, Giovanni Pizzi wrote:
>> Hi all,
>>
>> did anyone try to run QE 5.1 ph.x compiled with gfortran?
>>
>> If I run a simple calculation (both pw.x and ph.x are from QE 5.1), at
>> the very beginning of the ph output file I get:
>>
>>        Program PHONON v.5.1 starts on 12Jun2014 at 15:11:13
>>
>>        This program is part of the open-source Quantum ESPRESSO suite
>>        for quantum simulation of materials; please cite
>>            "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>             URL http://www.quantum-espresso.org",
>>        in publications or presentations arising from this work. More
>> details at
>>        http://www.quantum-espresso.org/quote
>>
>>        Parallel version (MPI), running on    48 processors
>>        R & G space division:  proc/nbgrp/npool/nimage =      48
>>
>>    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>        Error in routine pw_readfile (3):
>>        error closing xml data file
>>    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>        stopping ...
>>
>>
>> while if I run a version compiled with ifort, everything goes smoothly.
>>
>> The data-file.xml generated by the two versions are identical.
>>
>> I also attach the make.sys.
>>
>> Best,
>> Giovanni Pizzi
>>
>>
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>


-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124