[QE-users] Problem with electrostatic potential computation

[Abhirup Patra]

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
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