[Pw_forum] error in charge density difference (chden.f90)

[Juliana Mendes]

Dear Pwscf users,

I am trying to do a charge density difference plot of my system (an organic
molecule adsorbed on iron (001)), but I'm finding the following problem
when I run the pp.x code.


Currently Loaded Modulefiles:
  1) softwares/intel/11.0/schrodinger/2012-04
  2) compiladores/intel/2011
  3) bibliotecas/intel/2011/openmpi/1.4.5
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
pp.x               00000000008A56F4  Unknown               Unknown  Unknown
pp.x               00000000008A02C2  Unknown               Unknown  Unknown
pp.x               000000000084A766  Unknown               Unknown  Unknown
pp.x               00000000008499D7  Unknown               Unknown  Unknown
pp.x               0000000000761932  plot_io_                   84
plot_io.f90
pp.x               0000000000433D35  chdens_                   258
chdens.f90
pp.x               000000000043233B  MAIN__                     44
postproc.f90
pp.x               0000000000431B5C  Unknown               Unknown  Unknown
libc.so.6          000000356B41D994  Unknown               Unknown  Unknown
pp.x               0000000000431A69  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
pp.x               00000000008A56F4  Unknown               Unknown  Unknown
pp.x               00000000008A02C2  Unknown               Unknown  Unknown
pp.x               000000000084A766  Unknown               Unknown  Unknown
pp.x               00000000008499D7  Unknown               Unknown  Unknown
pp.x               0000000000761932  plot_io_                   84
plot_io.f90
pp.x               0000000000433D35  chdens_                   258
chdens.f90
pp.x               000000000043233B  MAIN__                     44
postproc.f90
pp.x               0000000000431B5C  Unknown               Unknown  Unknown
libc.so.6          000000356B41D994  Unknown               Unknown  Unknown
pp.x               0000000000431A69  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
pp.x               00000000008A56F4  Unknown               Unknown  Unknown
pp.x               00000000008A02C2  Unknown               Unknown  Unknown
pp.x               000000000084A766  Unknown               Unknown  Unknown
pp.x               00000000008499D7  Unknown               Unknown  Unknown
pp.x               0000000000761932  plot_io_                   84
plot_io.f90
pp.x               0000000000433D35  chdens_                   258
chdens.f90
pp.x               000000000043233B  MAIN__                     44
postproc.f90
pp.x               0000000000431B5C  Unknown               Unknown  Unknown
libc.so.6          000000356B41D994  Unknown               Unknown  Unknown
pp.x               0000000000431A69  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
pp.x               00000000008A56F4  Unknown               Unknown  Unknown
pp.x               00000000008A02C2  Unknown               Unknown  Unknown
pp.x               000000000084A766  Unknown               Unknown  Unknown
pp.x               00000000008499D7  Unknown               Unknown  Unknown
pp.x               0000000000761932  plot_io_                   84
plot_io.f90
pp.x               0000000000433D35  chdens_                   258
chdens.f90
pp.x               000000000043233B  MAIN__                     44
postproc.f90
pp.x               0000000000431B5C  Unknown               Unknown  Unknown
libc.so.6          000000356B41D994  Unknown               Unknown  Unknown
pp.x               0000000000431A69  Unknown               Unknown  Unknown
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 5390 on
node compute-3-1.local exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
--------------------------------------------------------------------------

I am working with 4 processors (all calculations) and my version of quantum
espresso is 5.0. I tried in different machines to check if the problem was
in my machine, but I still have the same problem.
I don't know if the problem is in my machines, in the QE version or if it
is a compilation problem.

Below is attached my input:

&inputpp
 /
&plot
   nfile=3
   filepp(1)='imidza.perp.hollow.mag141.charge', weight(1)=1.0
   filepp(2)='sup63.opt.mag141.charge', weight(2)=-1.0
   filepp(3)='imidza.perp.hollow.charge', weight(3)=-1.0
   iflag=3
   output_format=5
   fileout='sup.imidza.cdd.xsf'
 /

*Does anyone have an idea of what is happening? *

Thanks in advance for the help!

Regards,

Juliana Mendes.


-- 

Juliana de O. Mendes

Postdoctoral in Chemistry

Physical Chemistry Department
Chemistry Institute
Federal University of Rio de Janeiro
Cidade Universitária, CT Bloco A sala 412
Rio de Janeiro, RJ 21949-900
Brazil
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