Installation

This version of CPMD is equipped with a shell script to automatically create a suitable Makefile for a number of given platforms. If you run the shell script mkconfig.sh (NOTE: this script was previously named Configure) without any options it will tell you what platforms are available. Choose the label for the target platform and run the script again.

# ./mkconfig.sh PLATFORM > Makefile

NOTE: Due to filesystem implementation limitations, compilation under Mac OS-X, and Windows NT/XP requires the compilation outside of the SOURCES directory. See below.

To display additional information about a configuration type:

# ./mkconfig.sh -i PLATFORM

The executable can then be compiled using the make command. The mkconfig.sh script will also set the parameter IRAT (in irat.inc according to the target platform. To see all possible options use

# ./mkconfig.sh -help

A common problem is that the default names of the libraries and the path to the libraries are not correct in the Makefile. In this case you have to change the corresponding entries in the Makefile manually.

If you are changing the preprocessor flags, e.g. going from a serial to a parallel compilation, you have to delete all ".f" and ".o" files first, preferably by executing

# make clean

Alternatively you can compile CPMD outside the source directory. This is highly recommended, if you need to compile several executables concurrently, e.g. if you are doing development on several platforms. This is done by creating a directory for each platform (e.g. by 'mkdir ../cpmd-pc-pgi; mkdir ../cpmd-pc-pgi-mpi' ) and then create a makefile for each of those directories and pointing to the original source directory with with SRC and DEST flags. For the above examples this would be:


# ./mkconfig.sh -m -SRC=$PWD -DEST=../cpmd-pc-pgi PC-PGI




# ./mkconfig.sh -m -SRC=$PWD -DEST=../cpmd-pc-pgi-mpi PC-PGI-MPI


Now you can do development in the original source directory and only need to recompile the altered modules by typing 'make' in the respective subdirectories.

NOTE: For compilation under Mac OS-X this procedure is currently required.

Compiling CPMD on Linux platforms can be particularly tricky, since there are several Fortran compilers available and there are no standard locations for supporting libraries (which on top of that usually have to be compiled with the same or a compatible compiler). If you run into problems, you may want to check out the CPMD Mailing list archives at

http://www.cpmd.org/pipermail/cpmd-list/

to see, whether your specific problem has already been dealt with. Some tips and tricks on how to get CPMD running on various Linux platforms and precompiled binaries of supporting libraries can be also found at:

http://www.theochem.ruhr-uni-b ochum.de/~axel.kohlmeyer/cpmd-linux.html

Please also note that neither the GNU Fortran 77 compiler, g77, nor the GNU Fortran 90/95 compiler, g95, are not sufficient to compile CPMD.