Just uploaded. Thanks, Jamie
> On Dec 2, 2022, at 10:56 AM, Iurii TIMROV <[email protected]> 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 <[email protected]> > 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 >> <[email protected] <mailto:[email protected]>> >> 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 <[email protected] >> <mailto:[email protected]>> on behalf of Jamie Holber >> <[email protected] <mailto:[email protected]>> >> Sent: Thursday, December 1, 2022 9:03:19 PM >> To: [email protected] >> <mailto:[email protected]> >> 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 >> _______________________________________________ >> The Quantum ESPRESSO community stands by the Ukrainian >> people and expresses its concerns about the devastating >> effects that the Russian military offensive has on their >> country and on the free and peaceful scientific, cultural, >> and economic cooperation amongst peoples >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu >> <http://www.max-centre.eu/>) >> users mailing list [email protected] >> <mailto:[email protected]> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <https://lists.quantum-espresso.org/mailman/listinfo/users>
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
