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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
For the MPI parallel running
% mpirun -np 16 openmx -runtestNEGF
For the OpenMP/MPI parallel running
% 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.