Re: [Phonopy-users] phono3py and large systems

[cammaant <cam...@fe...>]

OK, thanks, I'll write back in September.

Best

Antonio


Il 24.8.2017 05:10, Atsushi Togo ha scritto:
> Hi,
>
> The symptom seems a bit deep. Probably I have to run your calculation
> on my computer to analyze what is happening. But I will not have time
> to do until 6th of September.
>
> Togo
>
> On Mon, Aug 21, 2017 at 7:56 PM, Antonio Cammarata <cam...@fe...> wrote:
>> Dear all,
>>
>> I have a small update. I repeated the test using the smallest mesh possible
>> (1x1x1) and I also tried the --br option instead of the --lw one but, in
>> both cases, the calculation hangs at the same point. I also recompiled
>> phono3py after enabling the macro
>>
>> define_macros += [('MEASURE_R2N', None)]
>>
>> to monitor the performances, as suggested by Prof. Togo, but it didn't
>> produce any extra output. If this is related to the size of the system, I
>> wonder if it is possible to modify the phono3py source or to specify
>> different compilation flags in order to better handle big matrices.
>>
>> Any help is greatly appreciated.
>>
>> All the best
>>
>> Antonio
>>
>>
>>
>> On 18.8.2017 11:55, cammaant wrote:
>>> Dear all,
>>>
>>> I am trying to calculate the linewidht of only one band at 50K of a
>>> 384-atoms system at a specific k-point using a 6x6x6 mesh. I do the
>>> calculation on a 2x16-cores computation node with Intel Xeon E5-2682 v4 and
>>> 128GB RAM. I used the --cutoff-pair option with 8A cutoff, obtaining 5159
>>> displacements. phono3py has been compiled with multithreding support and it
>>> works properly on a 96-atoms system with P1 symmetry and no cutoff-pair set.
>>> The last lines of the standard output are the following
>>>
>>> --------------------------------- Settings
>>> ---------------------------------
>>> Mesh sampling: [ 6 6 6 ]
>>> Band indices: [ [1152] ]
>>> BZ integration: Tetrahedron-method
>>> Temperature:  50.0
>>> Grid point to be calculated: 0 108 122 14 111 3
>>> Cutoff frequency: 0.01
>>>
>>> after printing these, phono3py keeps running without producing any output
>>> then it stops due to wallclock limit (4 days). I'm writing to kindly ask:
>>>
>>> 1) is there any limitation on the number of atoms and/or the number of
>>> displacements beyond which the computation hangs?
>>> 2) is it possible to compile phono3py with some options which allow to
>>> print extra debugging messages and produce more output on the partial
>>> progress of the computation?
>>>
>>> Thanks a lot in advance for your kind reply.
>>>
>>> My best regards
>>>
>>> Antonio Cammarata
>>>
>> --
>> _______________________________________________
>> Antonio Cammarata, PhD in Physics
>> Assistant Professor in Applied Physics
>> Advanced Materials Group
>> Department of Control Engineering - KN:E-s136
>> Faculty of Electrical Engineering
>> Czech Technical University in Prague
>> Karlovo Náměstí, 13
>> 121 35, Prague 2, Czech Republic
>> Phone: +420 224 35 7442
>> Fax:   +420 224 91 8646
>>
>>
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>
>

-- 
_______________________________________________
Antonio Cammarata, PhD in Physics
Assistant Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:E-s136
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 7442
Fax:   +420 224 91 8646