To check whether the NEGF calculation part is properly installed or not,
an automatic running test for the NEGF calculation can be performed by

**For the serial running**

% ./openmx -runtestNEGF

% mpirun -np 16 openmx -runtestNEGF

% mpirun -np 8 openmx -runtestNEGF -nt 2

Then, OpenMX will run with four test cases including calculations of the steps 1 and 2, and compare calculated results with the reference results which are stored in 'work/negf_example'. The comparison (absolute difference in the total energy and force) is stored in a file 'runtestNEGF.result' in the directory 'work'. The reference results were calculated using 40 MPI processes of a 2.6GHz Opteron cluster machine. If the difference is within last seven digits, we may consider that the installation is successful.

2009-08-28