Inquiry Regarding Atom Number Limitation in CALYPSO Cluster Prediction

[David Li]

Dear Calypso Team,

I am currently using the cluster prediction function in CALYPSO and would like to inquire whether there is a specific limitation on the number of atoms that can be used in the prediction. I have encountered the following error when increasing the number of atoms beyond 23:

forrtl: severe (408): fort: (2): Subscript #1 of the array ATOMICTYPE has value 24 which is greater than the upper bound of 23.

Could you please confirm if there is a predefined atom limit for this function, or if there is a possible workaround to resolve this error?

Thank you for your assistance.

Best regards,
Shuhao Li

[Pengyue Gao]

Dear Shuhao,

       I think this error is not due to atom number limitation. You can send me all your files after running calypso.x.

Best Wishes,

Pengyue Gao

---- Replied Message ----

From	David Li<shuha...@gmail.com>
Date	05/11/2025 15:32
To	CALYPSO<calyp...@googlegroups.com>
Subject	[CALYPSO] Inquiry Regarding Atom Number Limitation in CALYPSO Cluster Prediction

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[David Li]

Dear Pengyoue Gao,

Thank you for your prompt response. Attached are all the files after I tried to run calypso.x. It seems this error starts at the very beginning of the calculations, and there are no results generated. But when I tried calculations with fewer atoms, it worked fine.

Kind regards,

Shuhao

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