[DFTB-Plus-User] Problem of parallel computing with openmpi

Ben Hourahine benjamin.hourahine at strath.ac.uk
Thu May 11 17:41:43 CEST 2017

Hello Tatsu,

to add to Bálint's comment, you might be able to improve the scalability
by using parallelization over the k-points in your calculation. Either
running on the 8 cores with two separate groups of points:

Parallel = {
  Groups = 2

Or running only on 7 of the total number of cores by using Groups = 7,
might improve the scalability.



On 11/05/17 15:23, Bálint Aradi wrote:
> Dear Tatsu,
>> When I perform a MD calculation on 4 cores in one node, computational
>> time effectively decreases compared to a single-core calculation.
>> However, when the same MD calculation is done on 8 cores of two nodes,
>> its computational time become 2-3 times longer than the case of 4 cores
>> in one node.
>> I think that the calculated simulation box contains relatively a large
>> number of atoms (496 Si atoms) and the number of nodes is just two, and
>> thus communication overhead is not a cause. Would you give me advice
>> about possible causes of this problem?
> It depends pretty much on the interconnect between your nodes. I could
> get 1000 atoms scaling up to 4 nodes, when using nodes with 8 cores each
> and connected by infiniband. Your system is rather small (you have
> roughly half of the orbitals I used), but I still would accept scaling
> to 2 nodes, provided you have a low latency interconnect.
>   Best regards,
>   Bálint
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