[DFTB-Plus-User] cluster compilation

[Bálint Aradi]

Dear German,

are you sure to have set -DWITH_MPI=1 when configuring the project with 
CMake? It seems as if you had compiled your binary without MPI-support, 
you start 64 independent serial binaries.

Best regards,

Bálint


On 11.10.22 12:46, GERMAN LENER wrote:
> Hello,
> 
> I compiled the code in a cluster following the manual (gcc, openmpi). 
> The compilation was successful.
> 
> I ran some tests using one node (the cluster works with 64 tasks per 
> node), and the problem seems that all tasks calculate the same, so the 
> output showed 64 repeated blocks per step.
> 
> Any idea how I could solve it?
> 
> Thanks in advance.
> 
> German Lener
> 
> -- 
> 
> --------------------------------------------------------------------------------
> Dr. German Lener
> INFIQC-Departamento de Química Teórica y Computacional
> 
> Laboratorio de Energías Sustentables
> Universidad Nacional de Córdoba
> Argentina
> 
> --------------------------------------------------------------------------------
> 
> 
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-- 
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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