Author Topic: 30 Million atoms DXA  (Read 368 times)

gopaldas

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30 Million atoms DXA
« on: March 15, 2018, 09:15:24 PM »
Hi,

Ovito DXA says that 1kb per atom of free memory is required for DXA calcualtions. I have about 30 milliion atoms in my simulation. Can someone throw light as how can I can run DXA analysis on my system?

Thanks
Gopal Das

Alexander Stukowski

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Re: 30 Million atoms DXA
« Reply #1 on: March 16, 2018, 09:52:54 AM »
Dear Gopal,

Are you asking because you don't have a computer with the required memory capacity (ca. 30 Gb in your case), or because you are new to OVITO and don't know how to use the DXA function in general?

To analyse the dislocation defects in simulation datasets of that size I typically run OVITO in batch mode on a computing cluster. Larger computing centers typically have specific clusters for data visualisation and post-processing. Their compute nodes typically have much more than 30 Gb of memory.

-Alex

gopaldas

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Re: 30 Million atoms DXA
« Reply #2 on: April 03, 2018, 04:04:03 PM »
Dear Alex,

Thanks for the reply.

I was asking because of not having 30 Gb memory. I will use Ovito in batch mode and see how things work out.

Thanks again.

Gopaldas

Alexander Stukowski

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Re: 30 Million atoms DXA
« Reply #3 on: April 03, 2018, 06:47:24 PM »
Yes, you should try it. The 30 Gb number is only an upper bound. The actual memory requirement may be lower, especially if the density of defects in your crystal is low.

You can follow the example script given here:

http://ovito.org/manual/python/modules/ovito_modifiers.html#ovito.modifiers.DislocationAnalysisModifier

It exports the extracted dislocations lines to a .ca file, which you can later view with the graphical version of OVITO.