QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: medeepak on December 8, 2010, 11:49

Title: Long int too large to convert to int
Post by: medeepak on December 8, 2010, 11:49

Hi when i was trying to calculate Density of States for an armchair GNR
i get this error

Traceback (most recent call last):
  File "/tmp/4171684607458975.py", line 347, in <module>
    nlsave('analysis.nc', bulk_configuration)
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 212, in nlsave
  File "./zipdir/NL/IO/NetCDFFile.py", line 170, in close

Timing:                          Total     Per Step        %

--------------------------------------------------------------------------------

Diagonalization         :     477.41 s      36.72 s      82.19% |========================================|
Real Space Density      :       6.89 s       0.49 s       1.19% ||
Hartree Potential       :       1.25 s       0.09 s       0.22% |
Mixing                  :       0.00 s       0.00 s       0.00% |
Laplace Kernel          :       0.00 s       0.00 s       0.00% |
--------------------------------------------------------------------------------
Total                   :     580.83 s (9m40.83s)
  File "./zipdir/NL/IO/NetCDFFile.py", line 194, in flush
  File "./zipdir/NL/IO/NetCDFFile.py", line 207, in _write
  File "./zipdir/NL/IO/NetCDFFile.py", line 267, in _write_var_array
  File "./zipdir/NL/IO/NetCDFFile.py", line 310, in _write_var_data
  File "./zipdir/NL/IO/NetCDFFile.py", line 518, in _pack_begin
  File "./zipdir/NL/IO/NetCDFFile.py", line 523, in _pack_int
OverflowError: long int too large to convert to int
NanoLanguageScript execution failure

how to rectify this

Title: Re: Long int too large to convert to int
Post by: medeepak on December 8, 2010, 11:57

in fact i am getting this error for many structures with around 300 atoms

Moderator edit: Split topic

Title: Re: Long int too large to convert to int
Post by: medeepak on December 8, 2010, 16:08

hi
i did the simulation in my laptop with windows OS and the simulation runs smoothly without any problem
the error occurs if i run it in lab's workstation with debian OS
is it OS specific error?

Title: Re: Long int too large to convert to int
Post by: Nordland on December 8, 2010, 19:50

I have never seen this before, and I have calculated on more than 2000 atoms. What kind of operating system are you using?
Can you give more details on what you are doing when you see this error?

Title: Re: Long int too large to convert to int
Post by: medeepak on December 9, 2010, 04:45

Hi

this error comes after Huckel calculation is over
it shows Huckel calculation finished and then sometime later this error comes
same error comes if i run Atk DFT instead of huckel calculation as well
i tried reinstalling the software
still the problem persists
i am using debian 5.0 OS