Getting Started with Digital Material in Linux

Get the code

• Instructions for retrieving the code from our CVS repository. (Concurrent Versions Systems)
• DigitalMaterial-12032004.tar.gz Compiling this version has been tested with gcc 2.9.6 and gcc 3.4.2 in linux only.
• DigitalMaterial-11242003.tar.gz In linux, this version only compiles with gcc 2.9.6. In windows, compiles with VisualStudio 6.0.

Get the Neccessary Software

• Python 2.2 or higher
• Numerical Python
• Scientific Python
• SWIG
• blas
• LAPACK
• netcdf
• PlotAtoms

Set the Environment Variables

• Go to DigitalMaterial/src.
• Copy "linuxincludes.mk" to "includes.mk" and "linuxvars.mk" to "makevars.mk".
• Edit makevars.mk:
  • Change DMROOT to point to the DigitalMaterial directory
  • In OPTS you might want -g instead of -O -DNDEBUG
  • In OPTS you might also want to include -fpermissive, this lets some of the syntax changes slide by in gcc versions higher than 2.96
  • You may want to compile in parallel, so DMPARALLEL = 1
  • Make sure that GCC and MPIcc point to version 2.96 or higher
  • Change other paths as needed for your system
• Change paths in includes.mk as needed for your system
• If any of the paths in includes.mk are different from '/lib' or '/usr/lib' you should add them to your $LD_LIBRARY_PATH as well.

Compile the MD Code

To compile for Python:
• Go into DigitalMaterial\src\MD\SWIGBuild.
• Type "make" for 3D or "make DIM=2" for two dimensions.
(This may take up to an hour!)
To compile an example C++ driver program:
• Go into DigitalMaterial\src\MD\Console.
• Type "make".

Run the MD Code

To run an example Python script:
• Go to DigitalMaterial\Python\MD\.
• Type "python EnergyConservation.py".
To run an example C++ program:
• Go to DigitalMaterial\src\MD\Console and type "./console".

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Questions or comments? Contact Valerie Coffman.