Automatic running test with large-scale systems

In some cases, one may want to know machine performance for more time consuming calculations. For this purpose, an automatic running test with relatively large-scale systems can be performed by

For the MPI parallel running

     % mpirun -np 112 openmx -runtestL
  

For the MPI/OpenMP parallel running

     % mpirun -np 112 openmx -runtestL -nt 2
  

Then, OpenMX will run with 16 test files, and compare calculated results with the reference results which are stored in 'work/large_example'. The comparison (absolute difference in the total energy and force) is stored in a file 'runtestL.result' in the directory 'work'. The reference results were calculated using 28 MPI processes of a 2.6 GHz Xeon cluster machine. If the difference is within last seven digits, we may consider that the installation is successful. As an example, 'runtestL.result' generated by the automatic running test is shown below:

1	large_example/5_5_13COb2.dat	Elapsed time(s)= 52.78	diff Utot= 0.000000000020	diff Force= 0.000000000004
2	large_example/B2C62_Band.dat	Elapsed time(s)= 403.51	diff Utot= 0.000000000001	diff Force= 0.000000063810
3	large_example/CG15c-DC-LNO.dat	Elapsed time(s)= 103.31	diff Utot= 0.000000000269	diff Force= 0.000000000551
4	large_example/DIA512-1.dat	Elapsed time(s)= 49.35	diff Utot= 0.000000027379	diff Force= 0.000000031436
5	large_example/FeBCC.dat	Elapsed time(s)= 80.54	diff Utot= 0.000000000016	diff Force= 0.000000000001
6	large_example/GEL.dat	Elapsed time(s)= 44.95	diff Utot= 0.000000000009	diff Force= 0.000000000004
7	large_example/GFRAG.dat	Elapsed time(s)= 27.68	diff Utot= 0.000000000001	diff Force= 0.000000000001
8	large_example/GGFF.dat	Elapsed time(s)= 643.36	diff Utot= 0.000000000037	diff Force= 0.000000000809
9	large_example/MCCN.dat	Elapsed time(s)= 82.04	diff Utot= 0.000000005885	diff Force= 0.000000003486
10	large_example/Mn12_148_F.dat	Elapsed time(s)= 74.25	diff Utot= 0.000000000015	diff Force= 0.000000000010
11	large_example/N1C999.dat	Elapsed time(s)= 1212.42	diff Utot= 0.000000000035	diff Force= 0.000000000390
12	large_example/Ni63-O64.dat	Elapsed time(s)= 70.90	diff Utot= 0.000000000211	diff Force= 0.000000000008
13	large_example/Pt63.dat	Elapsed time(s)= 58.76	diff Utot= 0.000000001297	diff Force= 0.000000000242
14	large_example/SialicAcid.dat	Elapsed time(s)= 16.75	diff Utot= 0.000000000001	diff Force= 0.000000000001
15	large_example/ZrB2_2x2.dat	Elapsed time(s)= 133.10	diff Utot= 0.000000000044	diff Force= 0.000000000020
16	large_example/nsV4Bz5.dat	Elapsed time(s)= 99.37	diff Utot= 0.000000004771	diff Force= 0.000000003167

                                         Total elapsed time (s) 3153.08

The comparison was made using 112 MPI processes on the same Xeon cluster machine. Since the automatic running test requires large memory, you may encounter a segmentation fault in case that a small number of cores are used. Also the above example implies that the total elapsed time is about 53 minutes even using 112 cores. See also the Section 'Large-scale calculation' for another large-scale benchmark calculation.