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.