[DFTB-Plus-User] MPI

[Vitaly Dozhdikov]

Many Thanks for your information. It's very ipotant for me!
I'll look forward to the version with OpenMPI.

Best regards,
Vitaly

29.05.2012 13:16, 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
>
>
>
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