[DFTB-Plus-User] cluster compilation

[GERMAN LENER]

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

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Dr. German Lener
INFIQC-Departamento de Química Teórica y Computacional
Laboratorio de Energías Sustentables
Universidad Nacional de Córdoba
Argentina

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