[DFTB-Plus-User] DFTB+ 21.2 + nodes

toufik esssakhri tousak at hotmail.fr
Wed Jan 5 11:01:12 CET 2022


Dear all,

I am using DFTB+ 21.2 for my calculations. However, I notice that for more nodes more running time, which is somehow "strange" for me; ie
 1 node     4mn 34sec
 3 nodes   5mn 16sec
 6 nodes  12mn 15sec
10 nodes 29mn 26sec
12 nodes 36mn 44sec
Compilation with MPI=1  https://dftbplus-recipes.readthedocs.io/en/latest/parallel/compiling.html

I know it is maybe more related to the architecture of our supercomputing system but I didn't notice such behavior for other DFT codes I am using.

Best regards,
Toufik
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