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Antonino Favata's picture

An analytical benchmark for MD codes: testing and correcting LAMMPS

In the attached paper, recently appeared on Computer Physics Communications, we have proposed an analytical benchmark and a simple consistent Mathematica program for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) when adopting the second generation Brenner potential, we made evident that this code in its current implementation produces results which are offset from those of the benchmark by a significant amount, and provided evidence of the reason.

Validation and benchmarking problems for 3D fluid simulation with free boundaries

I have a hard time finding problem sets for validation and
benchmarking of methods and codes for 3d fluid simulation with free
boundaries. Please guide me to (standardized) problem sets or key
litterture that is a suitable starting point. If there are not many
standardized tests I would like to initiate a dsicussion about what a
good test collection should be. I understand that iMechanica is focused
more on solid mechanics than fluid dynamics but the overlap is big.  

Validation and benchmarking problems for 3D fluid simulation with free boundaries

I have a hard time finding problem sets for validation and benchmarking of methods and codes for 3d fluid simulation with free boundaries. Please guide me to (standardized) problem sets or key litterture that is a suitable starting point. If there are not many standardized tests I would like to initiate a dsicussion about what a good test collection should be. I understand that iMechanica is focused more on solid mechanics than fluid dynamics but the overlap is big.

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