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 128 openmx -runtestL
  

For the OpenMP/MPI parallel running

     % mpirun -np 128 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 16 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)= 39.43	diff Utot= 0.000000000013	diff Force= 0.000000000046
2	large_example/B2C62_Band.dat	Elapsed time(s)= 572.22	diff Utot= 0.000000000025	diff Force= 0.000000013928
3	large_example/CG15c-Kry.dat	Elapsed time(s)= 40.71	diff Utot= 0.000000002112	diff Force= 0.000000001090
4	large_example/DIA512-1.dat	Elapsed time(s)= 37.93	diff Utot= 0.000000169524	diff Force= 0.000000033761
5	large_example/FeBCC.dat	Elapsed time(s)= 81.55	diff Utot= 0.000000000649	diff Force= 0.000000001349
6	large_example/GEL.dat	Elapsed time(s)= 47.05	diff Utot= 0.000000000066	diff Force= 0.000000000002
7	large_example/GFRAG.dat	Elapsed time(s)= 24.05	diff Utot= 0.000000000122	diff Force= 0.000000000015
8	large_example/GGFF.dat	Elapsed time(s)= 639.31	diff Utot= 0.000000000051	diff Force= 0.000000000243
9	large_example/MCCN.dat	Elapsed time(s)= 53.72	diff Utot= 0.000000009994	diff Force= 0.000000016474
10	large_example/Mn12_148_F.dat	Elapsed time(s)= 76.58	diff Utot= 0.000000000096	diff Force= 0.000000000090
11	large_example/N1C999.dat	Elapsed time(s)= 97.56	diff Utot= 0.000000006902	diff Force= 0.000000007356
12	large_example/Ni63-O64.dat	Elapsed time(s)= 78.00	diff Utot= 0.000000000782	diff Force= 0.000000000047
13	large_example/Pt63.dat	Elapsed time(s)= 60.40	diff Utot= 0.000000002147	diff Force= 0.000000000059
14	large_example/SialicAcid.dat	Elapsed time(s)= 47.80	diff Utot= 0.000000000005	diff Force= 0.000000000003
15	large_example/ZrB2_2x2.dat	Elapsed time(s)= 143.16	diff Utot= 0.000000000030	diff Force= 0.000000000003
16	large_example/nsV4Bz5.dat	Elapsed time(s)= 104.20	diff Utot= 0.000000010770	diff Force= 0.000000000605

Total elapsed time (s) 2143.68

The comparison was made using 128 MPI processes and 4 OpenMP threads (totally 256 cores) on CRAY-XC30. 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 36 minutes even using 256 cores. See also the Section 'Large-scale calculation' for another large-scale benchmark calculation.