Strongin's multifactorial global search algorithm (MGSA) allows one to find an absolute minimum of a function of multiple variables on a mesh. In this contribution a parallel program is presented that implements the algorithm above applied to ReaxFF MD force field parameters search. In case of ReaxFF optimization, computation time of an objective function value significantly exceeds time of data exchange between parallel processes. One is able to speed up computation by obtaining not only one but several function values in various points simultaneously. Our software implements two levels of parallelism To deal with function of multiple variables, one uses a scan for mapping a multidimensional domain of definition of a function into a one-dimensional segment. To decrease the effect of losing information of multi-dimensional points proximity, N scans are used. Function values in N different mesh points are computed in parallel. This is the first level of parallelism To define a mesh point of a next iteration, MGSA finds a subinterval with the most probable location of the minimum and computes an objective function value in a certain point of this subinterval. Function values are also calculated in parallel in (M - 1) subintervals with less probability. This is the second level of parallelism Thus the two levels allow one to compute M · N function values in parallel each iteration. In this contribution we research scalability of our MGSA implementation, namely, the dependence of the number of algorithm iterations and time it needs to converge on the number of CPU cores used, separately for each level of parallelism.

Original languageEnglish
Pages (from-to)605-610
Number of pages6
JournalCEUR Workshop Proceedings
Volume2267
StatePublished - 1 Jan 2018
Event8th International Conference "Distributed Computing and Grid-Technologies in Science and Education", GRID 2018 - Dubna, Russian Federation
Duration: 10 Sep 201814 Sep 2018

    Research areas

  • Absolute extremum search, Chemically reactive systems, Molecular dynamics, Numerical simulation, Parallel algorithm, Parameter optimization, Reactive force field, Scalability

    Scopus subject areas

  • Computer Science(all)

ID: 39364140