Automatic running test

In addition to a running test of the Section 'Test calculation', if you want to check whether most functionalities of OpenMX have been successfully installed on your computer or not, we recommend for you to perform an automatic running test. To do this, you can run OpenMX as follows:

In the parallel execution, you can specify other options for mpirun. Then, OpenMX will run with 14 test files, and compare calculated results with the reference results which are stored in 'work/input_example'. The comparison (absolute difference in the total energy and force) is stored in a file 'runtest.result' in the directory 'work'. The reference results were calculated using a single processor of a 2.6 GHz Xeon machine. If the difference is within last seven digits, we may consider that the installation is successful. As an example, 'runtest.result' generated by the automatic running test is shown below:

1	input_example/Benzene.dat	Elapsed time(s)= 4.78	diff Utot= 0.000000000000	diff Force= 0.000000000002
2	input_example/C60.dat	Elapsed time(s)= 14.96	diff Utot= 0.000000000019	diff Force= 0.000000000004
3	input_example/CO.dat	Elapsed time(s)= 9.86	diff Utot= 0.000000000416	diff Force= 0.000000000490
4	input_example/Cr2.dat	Elapsed time(s)= 10.70	diff Utot= 0.000000000000	diff Force= 0.000000000044
5	input_example/Crys-MnO.dat	Elapsed time(s)= 19.98	diff Utot= 0.000000004126	diff Force= 0.000000001888
6	input_example/GaAs.dat	Elapsed time(s)= 26.39	diff Utot= 0.000000001030	diff Force= 0.000000000007
7	input_example/Glycine.dat	Elapsed time(s)= 5.48	diff Utot= 0.000000000001	diff Force= 0.000000000000
8	input_example/Graphite4.dat	Elapsed time(s)= 5.00	diff Utot= 0.000000002617	diff Force= 0.000000015163
9	input_example/H2O-EF.dat	Elapsed time(s)= 4.88	diff Utot= 0.000000000000	diff Force= 0.000000000113
10	input_example/H2O.dat	Elapsed time(s)= 4.60	diff Utot= 0.000000000008	diff Force= 0.000000013375
11	input_example/HMn.dat	Elapsed time(s)= 13.44	diff Utot= 0.000000000001	diff Force= 0.000000000001
12	input_example/Methane.dat	Elapsed time(s)= 3.64	diff Utot= 0.000000000001	diff Force= 0.000000002263
13	input_example/Mol_MnO.dat	Elapsed time(s)= 9.43	diff Utot= 0.000000003714	diff Force= 0.000000000540
14	input_example/Ndia2.dat	Elapsed time(s)= 5.67	diff Utot= 0.000000000004	diff Force= 0.000000000001

The comparison was made using 8 processes by MPI with 2 treads by OpenMP on the same Xeon cluster machine. Since the floating point operation depends on not only computer environment, but also the number of processors used in parallel execution, we see in the above example that there is a small difference even using the same machine. The elapsed time of each job is also output, so it is helpful in comparing the computational speed depending on computer environment. In the directory 'work/input_example', you can find 'runtest.result' files generated on several platforms.

If you want to make reference files by yourself, please execute OpenMX as follows:

Then, for input files '*.dat' in the directory 'work/input_example', OpenMX will generate the output files '*.out' in 'work/input_example'. So, you can add a new dat file which is used in the next running test. But, please make sure that the previous out files in 'work/input_example' will be overwritten by this procedure. For advanced testers for checking the reliability of code, see also the Sections 'Automatic force tester' and 'Automatic memory leak tester'.