mm_par2.0: An object-oriented molecular dynamics simulation program parallelized using a hierarchical scheme with MPI and OPENMP

Published: 1 February 2012| Version 1 | DOI: 10.17632/5vvht8g5z3.1
Kwang Jin Oh, Ji Hoon Kang, Hun Joo Myung


Abstract We have revised a general purpose parallel molecular dynamics simulation program mm_par using the object-oriented programming. We parallelized the revised version using a hierarchical scheme in order to utilize more processors for a given system size. The benchmark result will be presented here. Title of program: mm_par2.0 Catalogue Id: ADXP_v2_0 Nature of problem Structural, thermodynamic, and dynamical properties of fluids and solids from microscopic scales to mesoscopic scales. Versions of this program held in the CPC repository in Mendeley Data ADXP_v1_0; MM_PAR; 10.1016/j.cpc.2005.12.002 ADXP_v2_0; mm_par2.0; 10.1016/j.cpc.2011.08.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics