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.