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

[Jamie Holber]

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> 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> on behalf of Jamie Holber <holber at umich.edu>
> Sent: Thursday, December 1, 2022 9:03:19 PM
> To: 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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