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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 serial running

     % ./openmx -runtestL
For the MPI parallel running
     % mpirun -np 4 openmx -runtestL
For the OpenMP/MPI parallel running
     % mpirun -np 4 openmx -runtestL -nt 1
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 64 MPI processes of a 2.4 GHz Opteron 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)= 625.96 diff Utot= 0.000000000001 diff Force= 0.000000000000
2 large_example/B2C62_Band.dat Elapsed time(s)= 4936.72 diff Utot= 0.000000000020 diff Force= 0.000000001359
3 large_example/CG15c-Kry.dat Elapsed time(s)= 818.90 diff Utot= 0.000000000213 diff Force= 0.000000000170
4 large_example/DIA512-1.dat Elapsed time(s)= 724.37 diff Utot= 0.000000022703 diff Force= 0.000000045168
5 large_example/FeBCC.dat Elapsed time(s)= 845.39 diff Utot= 0.000000000029 diff Force= 0.000000000001
6 large_example/GEL.dat Elapsed time(s)= 376.48 diff Utot= 0.000000000000 diff Force= 0.000000000001
7 large_example/GFRAG.dat Elapsed time(s)= 689.25 diff Utot= 0.000000000001 diff Force= 0.000000000001
8 large_example/GGFF.dat Elapsed time(s)=10650.43 diff Utot= 0.000000000089 diff Force= 0.000000000272
9 large_example/MCCN.dat Elapsed time(s)= 991.92 diff Utot= 0.000000000507 diff Force= 0.000000000643
10 large_example/Mn12_148_F.dat Elapsed time(s)= 841.40 diff Utot= 0.000000000686 diff Force= 0.000000000128
11 large_example/N1C999.dat Elapsed time(s)= 5312.34 diff Utot= 0.000000047093 diff Force= 0.000001883044
12 large_example/Ni63-O64.dat Elapsed time(s)= 900.03 diff Utot= 0.000000011907 diff Force= 0.000000000097
13 large_example/Pt63.dat Elapsed time(s)= 585.73 diff Utot= 0.000000006067 diff Force= 0.000000000139
14 large_example/SialicAcid.dat Elapsed time(s)= 162.20 diff Utot= 0.000000000001 diff Force= 0.000000000000
15 large_example/ZrB2_2x2.dat Elapsed time(s)= 1993.03 diff Utot= 0.000000000009 diff Force= 0.000000000001
16 large_example/nsV4Bz5.dat Elapsed time(s)= 2193.63 diff Utot= 0.000000000140 diff Force= 0.000000000003
Total elapsed time (s) 32647.76

The comparison was made using 32 processes by MPI and 4 threads by OpenMP (totally 128 cores) on the same machine. Since the automatic running test requires considerable memory size, you may encounter a segmentation fault on computational environment with small memory. Also the above example implies that the total elapsed time is more than 9 hours even using 128 cores.

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Next: Input file Up: User's manual of OpenMX Previous: Automatic running test   Contents   Index