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pierrehirel / atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
https://atomsk.univ-lille.fr
GNU General Public License v3.0
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Maximum size of generation in polycrystal mode #47

Closed roshan4325 closed 1 year ago

roshan4325 commented 1 year ago

Want to generate a polycrystalline system with 1 um x 1um x 1 um dimensions. With the HPC, can generate a quarter of the system- 0.25 um x 0.25 um x 0.25 um.

Anything above, the system shows a segmentation error related to the memory. Would there be any way around it?

pierrehirel commented 1 year ago

The limit depends on the size of the seed. With a small seed (typically a unit cell of 2 or 4 atoms) it should be possible to generate polycrystals with tens of millions of atoms. If your seed is too large (several hundreds or thousands of atoms), then you will not be able to generate a large polycrystal.

pierrehirel commented 1 year ago

Without any answer for more than a month I close this issue.