[QE-users] Problem with electrostatic potential computation

[Paolo Giannozzi]

There were a few glitches in the 6.4.1 pp.x code. Please try the
development version. If it still doesn't work, please provide a test that
can be re-run.

Note that most postprocessing codes should be run on a single processor
(although all of them should work in parallel as well, even if not
parallelizing anything).

Paolo


On Fri, Oct 11, 2019 at 1:35 AM Abhirup Patra <abhirupp at sas.upenn.edu>
wrote:

> Dear Users,
>
> I have been trying to compute the local electrostatic potential (Hartree
> part to be specific) using the post-processing tool of QE- pp.x using the
> following inputs:
> ---------------------------------------------------
> cat > Hartree_pot.in << !
> &inputpp
> prefix = 'p1_pristine_sp'
> outdir = './'
> filplot = 'Hartree_pot.dat'
> plot_num = 11
> /
> &plot
> nfile = 1
> iflag = 3
> filepp(1) = 'p1_pristine_sp_pot.dat'
> weight(1) = 1
> output_format = 5
> fileout = 'p1_pristine_sp.xsf'
> /
> !
>
> mpirun -np $np  pp.x  < Hartree_pot.in > p1_hartree_sp.out
>
> -------------------------------------------------------------------------------
> However, I keep getting the following error related to the MPI:
>
>
>      Program POST-PROC v.6.4.1 starts on 10Oct2019 at 18:57: 2
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
>
>      Parallel version (MPI), running on    16 processors
>
>      MPI processes distributed on     1 nodes
>      R & G space division:  proc/nbgrp/npool/nimage =      16
>
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation      = PBE ( 1  4  3  4 0 0)
>      Any further DFT definition will be discarded
>      Please, verify this is what you really want
>
>
>      Parallelization info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Min         560     297     81                39794    15501    2217
>      Max         561     298     82                39797    15504    2222
>      Sum        8969    4765   1305               636715   248049   35513
>
>      Generating pointlists ...
>      new r_m :   0.0851 (alat units)  1.6486 (a.u.) for type    1
>      new r_m :   0.0672 (alat units)  1.3020 (a.u.) for type    2
>      new r_m :   0.0672 (alat units)  1.3020 (a.u.) for type    3
>
>      Calling punch_plot, plot_num =  11
> --------------------------------------------------------------------------
> A process has executed an operation involving a call to the
> "fork()" system call to create a child process.  Open MPI is currently
> operating in a condition that could result in memory corruption or
> other system errors; your job may hang, crash, or produce silent
> data corruption.  The use of fork() (or system() or other calls that
> create child processes) is strongly discouraged.
>
> The process that invoked fork was:
>
>   Local host:          [[61547,1],0] (PID 37849)
>
> If you are *absolutely sure* that your application will successfully
> and correctly survive a call to fork(), you may disable this warning
> by setting the mpi_warn_on_fork MCA parameter to 0.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun noticed that process rank 9 with PID 0 on node b144 exited on
> signal 6 (Aborted).
> --------------------------------------------------------------------------
>
> I have tried compiling the pp.x several times and reran the calculations
> even using only a single node, but no luck yet. I am not running it on the
> local machine, I am running it in the cluster so there should not be any
> memory issues. I am using openmpi version 2.1.1.
>
> Any help would be appreciated.
>
> Best,
> Abhirup
>
> -------------------------------------------------------------------------------------------------------------------------------------
> Abhirup Patra
> Postdoctoral Research Fellow
> Department of Chemistry
> University of Pennsylvania
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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