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RUSSIAN FEDERAL
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ALGORITHMS AND SPECIFIC FEATURES OF PROGRAM REALIZATION OF SEMI-EMPIRICAL MODEL OF WIDE-RANGE "ROSA-MFI" EQUATION OF STATE IN "URS-OF" PACKAGE

A. S. Danilov, D. G. Gordeev, O. N. Shumilina, I. N. Arapov
VANT. Ser.: Mat. Mod. Fiz. Proc 2024. Вып.1. С. 64-77.

The paper briefly describes algorithms that realize the computation of thermodynamic functions by semi-empirical model of wide-range ROSA-MFI equations of state and specific features of their program realization in the library of programs of UFS-OF package. The ROSA-MFI model is the development of the earlier created ROSA-MI model and it additionally accounts for the changes in the thermodynamic functions at a solid - a liquid phase transition (melting). Possibilities of the model in the description of thermodynamic functions in the region of melting are shown using the example of the copper equation of state.
Program realization of the ROSA-MFI model is done in Fortran 90 language using vectorized structures in multi-architectural reference format. Using specially developed pro-processor, equivalent transformations of this format onto programs are done that account for the specific features of not-vectorized and vectorized computations and the computations using the CUDA architecture.

Keywords: URS-OF program library, algorithms of the ROSA-MFI model, algorithms to compute thermodynamic functions at phase transitions, melting, evaporation, multi-version reference file, parallelization efficiency.








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