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ATLAS is used to calculate 100 million atoms statics energy



The total energy calculation of a cubic phase of aluminum containing more than one hundred million atoms (100,271,632) was performed by ATLAS software on the high performance cluster named magic-3 of Shanghai supercomputer center. The lattice parameter of the structure reaches 118 nm. It only takes about 5 hours (9 SCF iterations) to ensure total energy to converge less than 1e-6 using 1280 processors. The results illustrate the high accuracy, efficiency, and numerical stability for large-scale simulations of ATLAS software.