electrostatic difference potential

[Zexter]

Hi
 

when I try to compute the electrostatic difference potential of a Dwnt the vnl terminates automatically after running for an hour.what could be the possible reason

[ugglebot]

Maybe a virus attack I'm joking, my friend, I'd love to help you figure it out, but it's pretty impossible without at least an error message, the log file, and ideally the input file too

[Zexter]

Sorry for it


The error displayed is "This application has requested the runtime to terminate it in an unusual way.Please contactr the application's support teanm for more information". After running for an hour.

I was actually trying to calculate the Electrostatic Diffrerence potential and the I stumble upon this error in the log script.My calculator parameters are default values except for the K point sampling 1,1,5

is there any possiblity for the error to lie in the k pooint sampling. I was actually intended to find the inter wall interaction energy,potential relief function of a Double walled nanotube(5,5)/(10,10) case with repetition of 10 in Z axis and 600 atoms count.

[zh]

It seems that your problem isn't related to the setup of k-point sampling. Just from the brief description of the setup in your calculation, I think that the possible reasons for your problem may come from the followings:
i) in a certain region the interior tube may be too close to the outer one;
ii) the setup parameters specified in your script file may result in the requirment of huge memory, and the job runned out of the memory of your computer.

To figure out the exact reasons, we may need your script file and the corresponding log file.

[Zexter]

Hi

I am attaching the script file here
I checked the tube configurations but they seem that they are not close to each other.

[Anders Blom]

I believe you have attached the wrong file??

PS: don't forget the extension (.py) when attaching scripts, it makes it easier to download and open them.

[Zexter]

sorry I here attach the script file with extension and the log  file along with the text version of the log file.

[Anders Blom]

Yes, but this is not the script you have used for the calculation, this is the Custom builder used to build the geometry.

[Zexter]

the script file is attached here

[Anders Blom]

The system is rather large so it's probably clear that you have run out of memory (next version of ATK will use less memory!). But why do you repeat the structure 5 times along Z? Start small, with a simple structure, without repetition.

[Zexter]

So i should reduce the repetition...Is there any condition that only these many no.of atoms can be simulated on a pc with
1.core 2duo 1.54G
2.3GB RAM
3.256MB Graphics Card

[Anders Blom]

It depends, but if you use the default double-zeta polarized basis set, with this many atoms, I would imagine you need at least 4 Gb of RAM. But the repetition doesn't add any benefit unless you want to start introducing defects etc.

[Zexter]

my main theme is to calculate the interaction energy in DWNT case .so is it  ok if i proceed with just 1 layer of outer and inner nanotube so that i obtain the energy values of inner,outer and combined one.

[Anders Blom]

Yes, for sure.

[Zexter]

ok i will try and reply you thank you