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.

Languages:

MDBNCH is available in a FORTRAN77 version.

Related Programs:

CRYSTAL_COORDINATES, a 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, 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, a FORTRAN77 library which can return various machine constants.

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

MD_OPENMP, a FORTRAN77 program which carries out a molecular dynamics simulation using OpenMP.

MD1, a FORTRAN90 program which is a molecular dynamics simulation.

MD2, a FORTRAN90 program which is a molecular dynamics simulation.

MD3, a FORTRAN90 program which is a molecular dynamics simulation.

MD3GLUE, a FORTRAN90 program which is a molecular dynamics simulation.

MEMORY_TEST, 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.

MXM, a FORTRAN77 program which sets up a matrix multiplication problem A=B*C of arbitrary size, and compares the time required for IJK, IKJ, JIK, JKI, KIJ and KJI orderings of the loops.

NAS, a FORTRAN77 program which runs the NASA kernel benchmark.

SUM_MILLION, a FORTRAN77 program which sums the integers from 1 to 1,000,000, as a demonstration of how to rate a computer's speed;

TIMER, 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.sh, commands to compile, link and load the source code using the f77 compiler.

Examples and Tests:

• mdbnch_f77_output.txt, results from a run using the F77 compiler.
• mdbnch_fort_fast_output.txt, results from a run using the FORT compiler with the FAST option.
• mdbnch_g77_output.txt, results from a run using the G77 compiler.

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