[QE-users] Problem with Parallelization of Hp.x

[Jamie Holber]

Just uploaded.

Thanks,
Jamie 

> On Dec 2, 2022, at 10:56 AM, Iurii TIMROV <iurii.timrov at epfl.ch> wrote:
> 
> Thanks! Could you upload please also the input and output files of the pw.x calculations? 
> 
> Iurii
> 
> --
> Dr. Iurii TIMROV
> Senior Research Scientist
> Theory and Simulation of Materials (THEOS)
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334 <http://people.epfl.ch/265334>
> From: Jamie Holber <holber at umich.edu>
> Sent: Friday, December 2, 2022 4:45:13 PM
> To: Iurii TIMROV; Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Problem with Parallelization of Hp.x
>  
> Hi Iurii,
> 
> Thanks for the response. I don’t believe it is a problem with disc space because when I run the hp calculations in serial or I run hp.x calculations at the same time with different outdir they run successfully.
> 
> I have uploaded the hp files to the google drive linked. I attempted to run hp_atom5.in and hp_atom6.in at the same time.
> https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link <https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link>
> 
> Thank you,
> Jamie 
> 
>> On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users <users at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org>> wrote:
>> 
>> Dear Jamie,
>> 
>> The problem seems to occur when writing or reading files on a disc. Are you sure that you have enough free disc space?
>> 
>> Could you provide please more details about your calculations? Please share your input and output files for all pw.x and hp.x calculations that fail (e.g. using Google Drive). 
>> 
>> Iurii
>> 
>> --
>> Dr. Iurii TIMROV
>> Senior Research Scientist
>> Theory and Simulation of Materials (THEOS)
>> Swiss Federal Institute of Technology Lausanne (EPFL)
>> CH-1015 Lausanne, Switzerland
>> +41 21 69 34 881
>> http://people.epfl.ch/265334 <http://people.epfl.ch/265334>
>>   
>> From: users <users-bounces at lists.quantum-espresso.org <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Jamie Holber <holber at umich.edu <mailto:holber at umich.edu>>
>> Sent: Thursday, December 1, 2022 9:03:19 PM
>> To: users at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org>
>> Subject: [QE-users] Problem with Parallelization of Hp.x
>>  
>> Hello everyone,
>> 
>> I am trying to replicate the U+V calculations for LiMnFePo4 as described in Timrov, Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the calculation of Hubbard parameters using density-functional perturbation theory." arXiv  preprint arXiv:2203.15684 (2022). <https://arxiv.org/pdf/2203.15684.pdf> The hp files run fine when I run them one at a time. However, when I try to parallelize over different perturbed atoms by running them simultaneously as described in section 4.2 I receive errors and at least one run fails.  I have tried it on two different computing cluster and they both failed, but with different error messages. I’ve included the input files/errors below. Does anyone know of a way to solve this issue?
>> 
>> Input file 1:
>> &inputhp
>>     prefix = 'olivine', outdir='outdir/',
>>     nq1 = 1, nq2 = 2, nq3 = 3,
>>     conv_thr_chi = 1.0d-7,
>>     niter_max=250,
>>     dist_thr = 5.D-3
>>     perturb_only_atom(5) = .true.
>> /
>> 
>> Input file 2:
>> &inputhp
>>     prefix = 'olivine', outdir='outdir/',
>>     nq1 = 1, nq2 = 2, nq3 = 3,
>>     conv_thr_chi = 1.0d-7,
>>     niter_max=250,
>>     dist_thr = 5.D-3
>>     perturb_only_atom(6) = .true.
>> /
>> 
>> Errors from computing cluster 1
>> 
>> Error termination. Backtrace:
>> At line 700 of file buffers.f90 (unit = 20, file = 'outdir/olivine.wfc1')
>> Fortran runtime error: File cannot be deleted
>> 
>> Error termination. Backtrace:
>> #0  0x479784 in __buffers_MOD_close_buffer
>> at /home/jholber/LFP/QE_studies/copy/qe-7.1/PW/src/buffers.f90:700
>> #1  0x405a27 in hp_close_q_
>> at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_close_q.f90:28
>> #2  0x4057c1 in hp_main
>> at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:143
>> #3  0x404fac in main
>> at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:14
>> 
>> Errors from Computer clusters 2
>> 
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      Error in routine davcio (22):
>>      error writing file "/home/holber/q-e/HP/examples/LFP/../../tempdir/HP/LFP.dwfc11"
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> 
>> 
>> Thank you,
>> Jamie Holber
>> University of Michigan 
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