How to restart in BSE Kernel loop?

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Re: How to restart in BSE Kernel loop?

Post by wufeng » Sat Jan 13, 2018 5:39 pm

Davide Sangalli wrote:Thanks for the report.
Did you try to just distribute over "t" ?

Yes I tried eh16-t4.

As this system has 4 k-points, the maximum t is (4*eh)*(4*eh+1). So with 64 processors, is the model with maximum t k1-eh2-t32? Thanks.

Feng Wu
Chemistry and Biochemistry department,
University of California, Santa Cruz
95064 CA, United States

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Davide Sangalli
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Re: How to restart in BSE Kernel loop?

Post by Davide Sangalli » Sun Jan 14, 2018 11:21 pm

There are 4 points in the IBZ, but 6 in the BZ.
The maximum should be 6*eh*7*eh/2=21*eh^2

So, yeah, you can do 2*32.
Some unbalance is expected since the code will distribute 84 transition blocks on 32 CPUs.

Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre

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