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PROGRAM COMPLEX "MOLOKH" FOR MOLECULAR-DYNAMIC SIMULATION OF PROCESSES IN CONDENSED MATERIALS

F. A. Sapozhnikov, G. V. Ionov, V. V. Dryomov
VANT. Ser.: Mat. Mod. Fiz. Proc 2011. Вып.4. С. 50-57.

During the previous decade RFNC-VNIIEF has been developing the program "Molokh" for parallel calculations on supercomputers using the method of classical molecular dynamics with high parallelization coefficient. A set of test has been developed for the analysis of the efficiency of the developed algorithms. It can be used for the comparison of two different molecular-dynamic complexes.

Keywords: molecular dynamics, list of neighbors, crystalline structure, parallelization efficiency.







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