[DFTB-Plus-User] MPI Version crashes

Silvio a Beccara s.abeccara at gmail.com
Wed Dec 11 09:53:05 CET 2013

Dear Fu Xiao-Xiao,

where do you work? In a university? On which machine do you plan to run 
DFTB+ with MPI?

First of all, I must tell you that in our case the performances of the 
MPI version of DFTB+ were quite unsatisfactory. The code ran slower than 
the serial version, and the scaling was negative.

Anyway, if you want to try, I can tell you that we compiled everything: 
DFTB+ libraries, LAPACK/SCALAPACK libraries (with respective 
dependencies) and OpenMPI libraries with the 4.9.0 
20130922(experimental) version of the GCC compiler, and the code ran 
giving the same results as the serial version.

Please let us know how it works for you.

Kind regards

Silvio a Beccara

Il 11/12/2013 09:20, Fu Xiao-Xiao ha scritto:
> Dear Silvio,
> Congratulations that you have installed the dftbp-MPI successfully. 
> Now, I’m calculating a system of more than 3000 atoms. It runs slowly 
> on a single CPU. So, I’m trying to install the MPI version on my 
> cluster. However, I found it is very sensitive to the supporting 
> software version, and the dftb+ website doesn’t supply detailed 
> information about its compilation. The task is somewhat urgent. Do you 
> have any notes about its installation? Would you like to share some 
> experiences with me? I’ll be extremely thankful if you can do me a favor.
> I’m looking forward to your good news. Thank you very much.
> Best regards,
> Fu Xiao-Xiao
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