[DFTB-Plus-User] waveplot - memory corruption

[R.Perez Garcia]

Dear DFTB+ specialists,
Than you for your answers. How ever they did not work fine for me. 
I had tried NrOfCachedGrids = to 10 to 100 to 1000 and to 10000... both in the cluster and in my laptop.
While in the cluster it keeps faithful  to the same error:
rpg at falconer:~/Rodrigo/september/snapshots/b4s/b4_0/total/waveplot> waveplot.x86_64-linux waveplot_pin.hsd > rrr
*** glibc detected *** waveplot.x86_64-linux: malloc(): memory corruption: 0x00007f5fbc04ed60 ***
In my PC for NrOfCachedGrids = 10000 i get a different error.
Doing initialisation
!!! FAILED :   Pointer Array Allocation
!!! ERR. NR.:  41
!!! FILE:      /home/aradi/sync/laptop/dftb_devel/noodle.trunk/tools/waveplot/src/gridcache.F90
!!! LINE NR.:  145
I am not sure if this is important but I must mention that the box  it mention in the laptop calculation output does not correspond with the real box size.     
    0.4810552914E+02   -0.5923721137E-01    0.9832092658E-02
    0.4555632540E+01    0.4338323361E+02    0.7687429596E-01
   -0.2966853495E+01    0.4188613488E+00    0.3167741120E+02

This is the output for the laptop computation with NrOfCachedGrids = 1000
r at r:~/Documents/kyoto/september/waveplot$ ./waveplot.x86_64-linux waveplot_in.hsd 
================================================================================
     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: 0x000000000269c650 ***
======= Backtrace: =========
[0x8ded11]
[0x8e05fd]
[0x83e6eb]
[0x40bfcf]
[0x401e36]
[0x4002bc]
[0x8bb049]
[0x4001b9]
======= Memory map: ========
00400000-009db000 r-xp 00000000 00:14 9838732                            /home/r/Documents/kyoto/september/waveplot/waveplot.x86_64-linux
00bda000-00bec000 rwxp 005da000 00:14 9838732                            /home/r/Documents/kyoto/september/waveplot/waveplot.x86_64-linux
00bec000-00c38000 rwxp 00000000 00:00 0 
025f4000-026b2000 rwxp 00000000 00:00 0                                  [heap]
40ef0000-40ef1000 ---p 00000000 00:00 0 

Best regards: Rodrigo


On 08-10-12, Bálint Aradi  <balint.aradi at bccms.uni-bremen.de> wrote:
> On 10/08/2012 09:51 AM, R.Perez Garcia wrote:
> >   NrOfCachedGrids = -1 
> 
>  This one you should set to some low positive value.
> 
>   Best regards,
> 
>   Bálint
> 
> 
> -- 
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
> 
> 
> 
> 
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