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Topics - Jahangiri

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General Questions and Answers / ATKError
« on: July 7, 2010, 08:26 »
Dear users and Developers

I have a question. Maximum for how many atoms for two probe system atk can work ?

I am asking because I faced an error which I think is due to memory allocation .
I am having this error:

 /opt/mpich2/bin/mpiexec -n 8 /opt/vnl-2008.10.0/atk/bin/atk > OUT1.out
Traceback (most recent call last):
  File "<string>", line 1139, in ?
ATKError: St9bad_alloc

I should mention the job gets over after one day ( by getting the error ) , and the number of atoms are 749.

Could any one give any suggestion?
Thank you.
Best regards

Dear users and Developers

I am trying to do calculation according to the tutorial which is offered by Quantum wise site.
The tutorial is "Tutorial_GoldMonowire.pdf". Everything goes well till when I want to plot "the k-point dependent transmission coefficients at the Fermi level"  and I get the following error :

Traceback (most recent call last):
  File "<string>", line 19, in ?
  File "./site-packages/", line 1, in ?
  File "./site-packages/matplotlib/", line 204, in ?
  File "./site-packages/matplotlib/backends/", line 55, in ?
  File "./site-packages/matplotlib/backends/", line 24, in pylab_setup
  File "./site-packages/matplotlib/backends/", line 7, in ?
  File "./lib-tk/", line 38, in ?
ImportError: cannot open shared object file: No such file or directory

Can anyone let me know please, what is the problem ?

Best regards
Akbar Jahangiri

General Questions and Answers / When a job gets finish?
« on: July 1, 2010, 10:44 »
Dear users and developers

I don't know how can I can get information about the job which I ran before.
I would like to know when my job has been terminated!

to be more clear suppose I ran a job like :

>>>>/opt/mpich2/bin/mpiexec -n 4 /opt/vnl-2008.10.0/atk/bin/atk > OUT3

I believe I should have all information like the starting Time and ending time in my "OUT3" file,
But what I get in the last line of this file is just


# sc 47 : q =  648.83112 e  Etot = -12235.98635 Ry  dRho =  9.1524E-05  dEtot =  4.2094E-05 Ry
# sc 48 : q =  648.83122 e  Etot = -12235.98635 Ry  dRho =  1.0115E-04  dEtot =  2.5569E-06 Ry

(I should mention I have changed the "verbosity" to one"

But what I need is CPU time and in general at least I would like to know when my job got over.

Thank you very much in advance

Best regards
Akbar Jahangiri

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