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

[Jamie Holber]

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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