Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment

Emmanuel N. Millan, Carlos Garcia Garino, Eduardo M. Bringa
CONICET, Mendoza
XVIII Congreso Argentino de Ciencias de la Computacion, 2012


   title={Parallel execution of a parameter sweep for molecular dynamics simulations in a hybrid GPU/CPU environment},

   author={Garc{‘i}a Garino, C. and Bringa, E.M. and Mill{‘a}n, E.N.},

   booktitle={XVIII Congreso Argentino de Ciencias de la Computaci{‘o}n},



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Molecular Dynamics (MD) simulations can help to utimingnderstand an immense number of phenomena at the nano and microscale. They often require the exploration of large parameter space, and a possible parallelization strategy consists of sending different parameter sets to different processors. Here we present such approach using a hybrid environment of Graphic Processing Units (GPUs) and CPU cores. We take advantage of the software LAMMPS (lammps.sandia.gov), which is already prepared to run in a hybrid environment, in order to do an efficient parameter sweep. One example is presented in this work: the collision of two clusters is sampled over a multivariate space to obtain information on the resulting structural properties.
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