Re: [Phonopy-users] phono3py and large systems

[Atsushi T. <atz...@gm...>]

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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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...