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Производительность современных вычислительных платформ при обработке данных расчетов молекулярной динамики мембранных и белок-мембранных систем
We studied the performance of two algorithms for processing results of molecular dynamics (MD)
simulation on modern computing platforms: calculations of radial distribution function (RDF) and energies. We found
that both algorithms effectively parallelize both on systems with shared memory and on clusters with distributed
memory. For processing the results of medium-sized MD systems, the parallelization efficiency of the RDF
calculation is close to 1 in the range of up to 100 cores, and in the calculation of energy, up to 500 cores. We found
that during energy calculation preferred parallelization depends on number of CPU cores. Parallelization based on
atom indices is more effective on small number of cores, while parallelization based on atoms distribution in volume
is preferred on large number of cores.