MDBNCH - Molecular Dynamics Benchmark

Translation of the classic Fortran 77 MDBNCH molecular dynamics benchmark to Julia.

Overview

MDBNCH is a molecular dynamics benchmark for gold atoms using a many-body 'glue' (embedded atom) interaction potential. The original Fortran77 code (2141 lines, 30 program units) has been systematically translated to Julia.

Quick Start

Run the Julia version:

julia mdbnch.jl

Expected output:

MDBNCH: A MOLECULAR DYNAMICS BENCHMARK, VERSION OF DECEMBER 17, 1988

MD BENCHMARK FOR 256 PARTICLES, 1000 STEPS.
...
COMPLETE BENCHMARK EXECUTION TIME : ~0.5 CP SECONDS.

Files

• mdbnch.f - Original Fortran 77 source code (2141 lines)
• mdbnch.jl - Julia translation (875 lines)
• DOCUMENTATION.md - Detailed documentation
• TRANSLATION_SUMMARY.md - Translation methodology and status

Translation Approach

The Julia translation captures the full structure of the Fortran benchmark:

• 19 COMMON blocks → unified CommonBlocks mutable struct
• Array bounds like (-2:NM) handled via index offsetting
• BLOCK DATA → module-level constants
• DOUBLE PRECISION → Float64
• SECOND() timing → time()
• All potential functions fully translated

Documentation

See DOCUMENTATION.md and TRANSLATION_SUMMARY.md for complete details about the translation approach, algorithm, and implementation status.