[DFTB-Plus-User] waveplot - memory corruption

[R.Perez Garcia]

Dear DFTB+ users,
I finally manage to run waveplot, I was somehow confused. I did not download it as I thought it was embeded in te dftb+ code.
Now I am facing a more complex problem I think.
My system has 424 atoms with PBC active, and if I run the waveplot binary I get the following error:
     WAVEPLOT  0.3
================================================================================

Interpreting input file 'waveplot_in.hsd'
--------------------------------------------------------------------------------
Processed input written as HSD to 'waveplot_pin.hsd'
Processed input written as XML to 'waveplot_pin.xml'
--------------------------------------------------------------------------------
 
Doing initialisation

Starting main program

Origin
  -3.92353 12.79924 4.15529
Box
  100.54910 0.00000 0.00000
  0.00000 51.47930 0.00000
  0.00000 0.00000 51.63145
Spatial resolution [1/Bohr]:
  0.49727 0.97126 0.96840
 
*** glibc detected *** waveplot.x86_64-linux: malloc(): memory corruption: 0x00007fca04051b10 ***
======= Backtrace: =========
[0x8ded11]
[0x8e05fd]
[0x83e6eb]
[0x40bfcf]
[0x401e36]
[0x4002bc]
[0x8bb049]
[0x4001b9]
======= Memory map: ========
00400000-009db000 r-xp 00000000 00:16 17501648                           /home/morokuma4/rpg/bin/waveplot.x86_64-linux
00bda000-00bec000 rwxp 005da000 00:16 17501648                           /home/morokuma4/rpg/bin/waveplot.x86_64-linux
00bec000-00d01000 rwxp 00000000 00:00 0                                  [heap]
40246000-40247000 ---p 00000000 00:00 0 
40247000-40257000 rwxp 00000000 00:00 0 
..........etc...


I understand it is a memory problem, but do you have any ideas to solve it?
Thank you very much in advance.
Rodrigo


On 07-10-12, "R.Perez Garcia"  <r.perez.garcia at student.rug.nl> wrote:
> Dear DFTB+ specialists,
> 
> I am trying to make waveplot work for my systems, but I believe I need your help to be able to do so.
> 
> I
>  did modify the wfc.mio-1-1_wSi.hsd (as I am using mio but including Si 
> from pbc) and included in the path so waveplot_in.hsd can find it.. and it does find. 
> 
> I have the geom.gem, the eigenvector.bin and the detailed.xml in the directory where I have copied waveplot_in.hsd. 
> 
> If I run the script to queue my job, the dftb_in.hsd is modified automatically and then I get an error in dftb_in.out
> Interpreting input file 'dftb_in.hsd'
> --------------------------------------------------------------------------------
> ERROR!
> -> Missing child: Geometry
> Path: dftb_in
> 
> I have all the atoms of my system described in the wfc.mio..., so, I have no clue what I should do.  Could you please give me a hint?
> 
> Thank you very much in advance.
> 
> Best regards: R
> 
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