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Re^3: Performance of numerical geometry optimization in FF

Alex Granovsky

Dear Evgeniy,

running Firefly in extended XP mode with eight cores per each XP group and assuming 50 atomic molecule and single pass numgrad run you will
need 50*6 + 1 eight-core compute boxes i.e. 301*8 cores.

This is doable but very time-consuming. Look at the

Best regards,

On Thu Feb 18 '16 2:16pm, GrEv wrote
>Dear Alex,

>Many thanks for your reply.
>So, in principle it should be possible to do a geometry optimization for large systems (50-100 atoms) using numerical gradients with the extended XP mode if enough CPU-cores are available (to evaluate all the gradients at one bout). Otherwise there shouldn't be other obstacles, should they?

>Best regards,

>On Wed Feb 17 '16 1:37am, Alex Granovsky wrote



>>Kind Regards,
>>Alex Granovsky
>>On Mon Feb 15 '16 2:25pm, GrEv wrote
>>>Dear All,

>>>I am interested in numerical geometry optimization with FF at the XMCQDPT2 level.
>>>I wonder how it is arranged, in particular whether it is parallelized with respect to all distortions needed to evaluate the gradients.

>>>Best regards,

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