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

[Iurii TIMROV]

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
________________________________
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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