[DFTB-Plus-User] MPI

[Bálint Aradi]

Dear Vitaly,

> In last Year You wrote, that You are working on an MPI parallelized
> version of DFTB+.
> How are things now? Will there be a version with MPI in this year?
> I modeled a cell of liquid Si, consisting of 1152 atoms:
> Steps = 8000,
> TimeStep [Femtosecond] = 1.2,
> Thermostat = None {  },
>  KPointsAndWeights = {
> 0.250000000000000 0.250000000000000 0.250000000000000 1.00000000000000
> -0.250000000000000 0.250000000000000 0.250000000000000 1.00000000000000
> 0.250000000000000 -0.250000000000000 0.250000000000000 1.00000000000000
> -0.250000000000000 -0.250000000000000 0.250000000000000 1.00000000000000
>   } ,
> SCC = No.
> Task runs on the Intel node with 12 CPU cores. And computation time was
> about 17 days.
> 

 Yes, I am already working on the MPI parallel version, so we hope to be
able to offer a publicly available version within a few months.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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