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Article ID: 40 - Last Modified: December 4, 2010

I am running a Jaguar calculation on a structure with 8 atoms. Can I use for example 16 CPUs to make the calculation run faster ?

The parallel processes within Jaguar cannot be split into more components than there are atoms. This means that the maximum number of CPUs that can be used for a calculation is equal to the number of atoms in the structure. With respect to scalability we recommend using a maximum of 8 processors for Jaguar calculations.

Keywords: Jaguar, QM, maximum, number, processors

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