MDBNCH
A Molecular Dynamics Benchmark

MDBNCH is a FORTRAN77 program which carries out a few typical molecular dynamics calculations, while timing the results.

The author has specified that no changes to the source code are permitted. On the other hand, it may be necessary to supply a timing subroutine of the form

        double precision function second ( )
      

Usage:

mdbnch_f77

runs the benchmark program, compiled with the f77 compiler.

mdbnch_fort_fast

runs the benchmark program, compiled with the fort compiler and the -fast option.

mdbnch_g77

runs the benchmark program, compiled with the g77 compiler.

Related Programs:

CRYSTAL_COORDINATES is an executable FORTRAN90 program which computes the coordinates of points in a face-centered cubic packing, with slight random perturbations, suitable for initializing a molecular dynamics simulation.

LINPACK_BENCH is a FORTRAN77 program which measures the time needed to factor and solve a "large" (N=1000) dense linear system of equations, and is used as a benchmark.

MACHINE is a FORTRAN77 library which can return various machine constants.

MATMUL is a FORTRAN77 program which is an interactive matrix multiplication benchmark program.

MD_OPEN_MP is a FORTRAN77 program which carries out a molecular dynamics simulation using OpenMP.

MD1 is a FORTRAN90 molecular dynamics simulation program.

MD2 is a FORTRAN90 molecular dynamics simulation program.

MD3 is a FORTRAN90 molecular dynamics simulation program.

MD3GLUE is a FORTRAN90 molecular dynamics simulation program.

MDDISK is a C program which simulates a soft disk fluid.

MEMORY_TEST is a FORTRAN90 program which declares and uses a sequence of larger and larger vectors, to see how big a vector can be used on a given machine and compiler.

TIMER is a directory of FORTRAN77 programs which demonstrate how to compute CPU time or elapsed time.

Reference:

1. Matthew Allen, Dominic Tildesley,
   Computer Simulation of Liquids,
   Oxford University Press, 1987,
   ISBN: 0198556454,
   LC: QC145.2.
2. Furio Ercolessi,
   A Molecular Dynamics Primer,
   ercolessi.pdf
3. Dennis Rapaport,
   The Art of Molecular Dynamics Simulation,
   Cambridge University Press, 2004,
   ISBN: 0521825687.

Source Code:

• mdbnch.f, the source code.
• mdbnch_f77.csh, commands to compile, link and load the source code using the f77 compiler.
• mdbnch_fort_fast.csh, commands to compile, link and load the source code using the fort compiler and the -fast option.
• mdbnch_g77.csh, commands to compile, link and load the source code using the g77 compiler.

Examples and Tests:

• mdbnch_f77.out, results from a run of mdbnch_f77.
• mdbnch_fort_fast.out, results from a run of mdbnch_fort_fast.
• mdbnch_g77.out, results from a run of mdbnch_g77.

You can go up one level to the FORTRAN77 source codes.