Running CPMD

The CPMD program is started with the following command:

# cpmd.x file.in [PP_path] $>$ file.out

Running cpmd.x requires the following files:

• an input file file.in (see section 7)

• pseudopotential files for all atomic species specified in file.in (see section 7.5.1).

The path to the pseudopotential library can be given in different ways:

• The second command line argument [PP_path] is set.

• If the second command line argument [PP_path] is not given, the program checks the environment variables
  CPMD_PP_LIBRARY_PATH and PP_LIBRARY_PATH.

• If neither the environment variables nor the second command line argument are set, the program assumes that the pseudopotential files are in the current directory

During the run cpmd.x creates different outputs:

• Various status messages to monitor the correct operation of the program is printed to standard output (in our case redirected to the file file.out).

• Detailed data is written into different files (depending on the keywords specified in the input file.in). An overview on them is given in section 6. Large files are written either to the current directory, the directory specified by the environment variable CPMD_FILEPATH, or the directory specified in the input file using the keyword FILEPATH.

Jobs can be stopped at the next breakpoint by creating a file:

EXIT

in the run-directory.

For IBM, DEC, SGI, and SUN machines there is the possibility to use the command:

kill -30 pid

where pid is the process ID.