MD simulation

[Matteo Peluso]

Hi everyone,

I'm doing some testing on cp2k.psmp, MPI and OpenMP, to see how efficiently 
paralellize a Quantum-MD simulation running on 2,5 and 7 nodes, each with 
24 processors and 1 MKL thread.

Testing how a restart file behaves on those nodes I found out that each 
simulation, after 24 hours and about 1000 md steps stops working but 
without giving errors in the log or stopping the jobs that have a length of 
72 hours. It seems everythings has frozen.

My system is made by 459 atoms which in the main part are freezed in all 
the directions.

I'm attaching the MOTION part of the input file

Regards

Matteo Peluso


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