Automatic running test

In addition to a running test of the Section 'Test calculation', if you want to check whether most functionalities of OpenMX have been successfully installed on your computer or not, we recommend for you to perform an automatic running test. To do this, you can run OpenMX as follows:

For the MPI parallel running

     % mpirun -np 8 openmx -runtest
  

For the MPI/OpenMP parallel running

     % mpirun -np 8 openmx -runtest -nt 2
  

In the parallel execution, you can specify other options for mpirun. Then, OpenMX will run with 14 test files, and compare calculated results with the reference results which are stored in 'work/input_example'. The comparison (absolute difference in the total energy and force) is stored in a file 'runtest.result' in the directory 'work'. The reference results were calculated using a single processor of a 2.6 GHz Xeon machine. If the difference is within last seven digits, we may consider that the installation is successful. As an example, 'runtest.result' generated by the automatic running test is shown below:

mx17 (Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz), a cluster machine in the Ozaki laboratory
icc version 16.0.2, compiler option -O3 -xHOST -ip -no-prec-div -qopenmp
20 processes (MPI) x 1 thread (OpenMP)

1	input_example/Benzene.dat	Elapsed time(s)= 3.09	diff Utot= 0.000000000021	diff Force= 0.000000000000
2	input_example/C60.dat	Elapsed time(s)= 8.71	diff Utot= 0.000000000000	diff Force= 0.000000000000
3	input_example/CO.dat	Elapsed time(s)= 6.77	diff Utot= 0.000000000000	diff Force= 0.000000000004
4	input_example/Cr2.dat	Elapsed time(s)= 7.15	diff Utot= 0.000000000001	diff Force= 0.000000000001
5	input_example/Crys-MnO.dat	Elapsed time(s)= 20.16	diff Utot= 0.000000000003	diff Force= 0.000000000047
6	input_example/GaAs.dat	Elapsed time(s)= 27.89	diff Utot= 0.000000000000	diff Force= 0.000000000000
7	input_example/Glycine.dat	Elapsed time(s)= 3.45	diff Utot= 0.000000000001	diff Force= 0.000000000000
8	input_example/Graphite4.dat	Elapsed time(s)= 3.75	diff Utot= 0.000000000004	diff Force= 0.000000000152
9	input_example/H2O-EF.dat	Elapsed time(s)= 2.93	diff Utot= 0.000000000000	diff Force= 0.000000000000
10	input_example/H2O.dat	Elapsed time(s)= 2.80	diff Utot= 0.000000000000	diff Force= 0.000000000000
11	input_example/HMn.dat	Elapsed time(s)= 8.84	diff Utot= 0.000000000000	diff Force= 0.000000000000
12	input_example/Methane.dat	Elapsed time(s)= 2.38	diff Utot= 0.000000000013	diff Force= 0.000000000001
13	input_example/Mol_MnO.dat	Elapsed time(s)= 6.05	diff Utot= 0.000000000001	diff Force= 0.000000000000
14	input_example/Ndia2.dat	Elapsed time(s)= 4.98	diff Utot= 0.000000000000	diff Force= 0.000000000000

                                         Total elapsed time (s) 108.96

The comparison was made using 20 MPI processes on the same Xeon cluster machine as used for the calculations to obtain the reference results. Since the floating point operation depends on not only computer environment, but also the number of processors used in parallel execution, we see in the above example that there is a small difference even using the same machine. The elapsed time of each job is also output, so it is helpful in comparing the computational speed depending on computer environment. In the directory 'work/input_example', you can find 'runtest.result' files generated on several platforms.

If you want to make reference files by yourself, please execute OpenMX as follows:

     % ./openmx -maketest
  

Then, for input files '*.dat' in the directory 'work/input_example', OpenMX will generate the output files '*.out' in 'work/input_example'. So, you can add a new dat file which is used in the next running test. But, please make sure that the previous out files in 'work/input_example' will be overwritten by this procedure. For advanced testers for checking the reliability of code, see also the Sections 'Automatic force tester' and 'Automatic memory leak tester'.

For reference, the results of 'runtest' on a couple of machines are given below:

System B (sekirei) at ISSP, Univ. of Tokyo (Intel Xeon E5-2680v3 12core 2.5GHz)
icc version 18.0.5, compiler option: -O3 -xHOST -ip -no-prec-div -qopenmp -Dkcomp -fp-model precise
6 processes (MPI) x 4 thread (OpenMP)

1	input_example/Benzene.dat	Elapsed time(s)= 3.69	diff Utot= 0.000000000034	diff Force= 0.000000000005
2	input_example/C60.dat	Elapsed time(s)= 11.54	diff Utot= 0.000000000005	diff Force= 0.000000000006
3	input_example/CO.dat	Elapsed time(s)= 6.14	diff Utot= 0.000000000106	diff Force= 0.000000001979
4	input_example/Cr2.dat	Elapsed time(s)= 5.80	diff Utot= 0.000000000364	diff Force= 0.000000000033
5	input_example/Crys-MnO.dat	Elapsed time(s)= 58.73	diff Utot= 0.000000000003	diff Force= 0.000000000005
6	input_example/GaAs.dat	Elapsed time(s)= 48.60	diff Utot= 0.000000000010	diff Force= 0.000000000002
7	input_example/Glycine.dat	Elapsed time(s)= 3.39	diff Utot= 0.000000000001	diff Force= 0.000000000000
8	input_example/Graphite4.dat	Elapsed time(s)= 9.05	diff Utot= 0.000000000016	diff Force= 0.000000000019
9	input_example/H2O-EF.dat	Elapsed time(s)= 3.04	diff Utot= 0.000000000002	diff Force= 0.000000000001
10	input_example/H2O.dat	Elapsed time(s)= 2.69	diff Utot= 0.000000000000	diff Force= 0.000000000019
11	input_example/HMn.dat	Elapsed time(s)= 10.50	diff Utot= 0.000000000085	diff Force= 0.000000000022
12	input_example/Methane.dat	Elapsed time(s)= 2.05	diff Utot= 0.000000000003	diff Force= 0.000000000002
13	input_example/Mol_MnO.dat	Elapsed time(s)= 6.41	diff Utot= 0.000000000617	diff Force= 0.000000000018
14	input_example/Ndia2.dat	Elapsed time(s)= 5.59	diff Utot= 0.000000000000	diff Force= 0.000000000000

                                         Total elapsed time (s) 177.21

System C (enaga) at ISSP, Univ. of Tokyo (Intel Xeon 6148 20core 2.4GHz)
icc version 18.0.5, compiler option: -O3 -xHOST -ip -no-prec-div -qopenmp -Dkcomp -fp-model precise
5 processes (MPI) x 4 thread (OpenMP)

1	input_example/Benzene.dat	Elapsed time(s)= 2.92	diff Utot= 0.000000000025	diff Force= 0.000000000002
2	input_example/C60.dat	Elapsed time(s)= 9.47	diff Utot= 0.000000000005	diff Force= 0.000000000003
3	input_example/CO.dat	Elapsed time(s)= 5.71	diff Utot= 0.000000000072	diff Force= 0.000000001573
4	input_example/Cr2.dat	Elapsed time(s)= 5.46	diff Utot= 0.000000000845	diff Force= 0.000000000111
5	input_example/Crys-MnO.dat	Elapsed time(s)= 40.05	diff Utot= 0.000000000002	diff Force= 0.000000000066
6	input_example/GaAs.dat	Elapsed time(s)= 37.81	diff Utot= 0.000000000009	diff Force= 0.000000000001
7	input_example/Glycine.dat	Elapsed time(s)= 2.96	diff Utot= 0.000000000001	diff Force= 0.000000000001
8	input_example/Graphite4.dat	Elapsed time(s)= 5.76	diff Utot= 0.000000000002	diff Force= 0.000000000140
9	input_example/H2O-EF.dat	Elapsed time(s)= 2.44	diff Utot= 0.000000000000	diff Force= 0.000000000000
10	input_example/H2O.dat	Elapsed time(s)= 2.39	diff Utot= 0.000000000002	diff Force= 0.000000003224
11	input_example/HMn.dat	Elapsed time(s)= 10.08	diff Utot= 0.000000000129	diff Force= 0.000000000020
12	input_example/Methane.dat	Elapsed time(s)= 1.88	diff Utot= 0.000000000001	diff Force= 0.000000000000
13	input_example/Mol_MnO.dat	Elapsed time(s)= 6.09	diff Utot= 0.000000000272	diff Force= 0.000000000150
14	input_example/Ndia2.dat	Elapsed time(s)= 4.02	diff Utot= 0.000000000000	diff Force= 0.000000000001

                                         Total elapsed time (s) 137.06

hster at JAIST (Intel(R) Xeon(R) CPU E5-2640 0 @ 2.50GHz)
icc compiler Ver. 14.0.2.144, compiler option: -openmp -O3 -xAVX -ip -no-prec-div
20 processes (MPI) x 1 thread (OpenMP)

1	input_example/Benzene.dat	Elapsed time(s)= 5.30	diff Utot= 0.000000000038	diff Force= 0.000000000003
2	input_example/C60.dat	Elapsed time(s)= 12.53	diff Utot= 0.000000000001	diff Force= 0.000000000002
3	input_example/CO.dat	Elapsed time(s)= 10.55	diff Utot= 0.000000000047	diff Force= 0.000000007948
4	input_example/Cr2.dat	Elapsed time(s)= 10.74	diff Utot= 0.000000000381	diff Force= 0.000000000102
5	input_example/Crys-MnO.dat	Elapsed time(s)= 27.48	diff Utot= 0.000000000001	diff Force= 0.000000000035
6	input_example/GaAs.dat	Elapsed time(s)= 38.56	diff Utot= 0.000000000001	diff Force= 0.000000000001
7	input_example/Glycine.dat	Elapsed time(s)= 5.76	diff Utot= 0.000000000001	diff Force= 0.000000000000
8	input_example/Graphite4.dat	Elapsed time(s)= 6.73	diff Utot= 0.000000000003	diff Force= 0.000000000073
9	input_example/H2O-EF.dat	Elapsed time(s)= 5.00	diff Utot= 0.000000000001	diff Force= 0.000000000001
10	input_example/H2O.dat	Elapsed time(s)= 4.86	diff Utot= 0.000000000000	diff Force= 0.000000000020
11	input_example/HMn.dat	Elapsed time(s)= 13.97	diff Utot= 0.000000000118	diff Force= 0.000000000001
12	input_example/Methane.dat	Elapsed time(s)= 4.36	diff Utot= 0.000000000006	diff Force= 0.000000000002
13	input_example/Mol_MnO.dat	Elapsed time(s)= 9.83	diff Utot= 0.000000000144	diff Force= 0.000000000079
14	input_example/Ndia2.dat	Elapsed time(s)= 8.39	diff Utot= 0.000000000000	diff Force= 0.000000000001

                                         Total elapsed time (s) 164.04

CRAY-XC40 at JAIST (Intel Xeon E5-2695v4 2.1GHz)
icc version 17.0.7, compiler option: -Dxt3 -O3 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX,SSE4.2,SSE4.1,SSE3,SSSE3,SSE2 -qopenmp
18 processes (MPI) x 2 thread (OpenMP)

1	input_example/Benzene.dat	Elapsed time(s)= 4.23	diff Utot= 0.000000000040	diff Force= 0.000000000002
2	input_example/C60.dat	Elapsed time(s)= 12.40	diff Utot= 0.000000000001	diff Force= 0.000000000001
3	input_example/CO.dat	Elapsed time(s)= 9.09	diff Utot= 0.000000000150	diff Force= 0.000000009551
4	input_example/Cr2.dat	Elapsed time(s)= 8.56	diff Utot= 0.000000000462	diff Force= 0.000000000004
5	input_example/Crys-MnO.dat	Elapsed time(s)= 20.81	diff Utot= 0.000000000001	diff Force= 0.000000000014
6	input_example/GaAs.dat	Elapsed time(s)= 31.99	diff Utot= 0.000000000001	diff Force= 0.000000000001
7	input_example/Glycine.dat	Elapsed time(s)= 4.71	diff Utot= 0.000000000001	diff Force= 0.000000000002
8	input_example/Graphite4.dat	Elapsed time(s)= 4.89	diff Utot= 0.000000000032	diff Force= 0.000000000004
9	input_example/H2O-EF.dat	Elapsed time(s)= 4.03	diff Utot= 0.000000000001	diff Force= 0.000000000002
10	input_example/H2O.dat	Elapsed time(s)= 3.83	diff Utot= 0.000000000001	diff Force= 0.000000001042
11	input_example/HMn.dat	Elapsed time(s)= 12.73	diff Utot= 0.000000000064	diff Force= 0.000000000029
12	input_example/Methane.dat	Elapsed time(s)= 3.24	diff Utot= 0.000000000004	diff Force= 0.000000000001
13	input_example/Mol_MnO.dat	Elapsed time(s)= 8.32	diff Utot= 0.000000000576	diff Force= 0.000000000032
14	input_example/Ndia2.dat	Elapsed time(s)= 6.12	diff Utot= 0.000000000000	diff Force= 0.000000000001

                                         Total elapsed time (s) 134.96

FX100 at Nagoya Univ. (PRIMEHPC FX100, SPARC64b XIfx, 2.2Gz)
mpifccpx, compiler option: -Kfast -Kopenmp -Dnosse -Dkcomp
16 processes (MPI) x 2 thread (OpenMP)

1	input_example/Benzene.dat	Elapsed time(s)= 12.29	diff Utot= 0.000000000003	diff Force= 0.000000000005
2	input_example/C60.dat	Elapsed time(s)= 29.15	diff Utot= 0.000000000158	diff Force= 0.000000000050
3	input_example/CO.dat	Elapsed time(s)= 38.71	diff Utot= 0.000000000125	diff Force= 0.000000003104
4	input_example/Cr2.dat	Elapsed time(s)= 25.43	diff Utot= 0.000000001020	diff Force= 0.000000000007
5	input_example/Crys-MnO.dat	Elapsed time(s)= 84.38	diff Utot= 0.000000006058	diff Force= 0.000000073199
6	input_example/GaAs.dat	Elapsed time(s)= 80.54	diff Utot= 0.000000000011	diff Force= 0.000000015689
7	input_example/Glycine.dat	Elapsed time(s)= 14.78	diff Utot= 0.000000000000	diff Force= 0.000000000000
8	input_example/Graphite4.dat	Elapsed time(s)= 14.52	diff Utot= 0.000000000016	diff Force= 0.000000000001
9	input_example/H2O-EF.dat	Elapsed time(s)= 12.78	diff Utot= 0.000000000001	diff Force= 0.000000000001
10	input_example/H2O.dat	Elapsed time(s)= 13.07	diff Utot= 0.000000000001	diff Force= 0.000000000023
11	input_example/HMn.dat	Elapsed time(s)= 37.63	diff Utot= 0.000000000153	diff Force= 0.000000000000
12	input_example/Methane.dat	Elapsed time(s)= 9.82	diff Utot= 0.000000000007	diff Force= 0.000000000002
13	input_example/Mol_MnO.dat	Elapsed time(s)= 26.48	diff Utot= 0.000000000209	diff Force= 0.000000000058
14	input_example/Ndia2.dat	Elapsed time(s)= 19.74	diff Utot= 0.000000000000	diff Force= 0.000000000001

                                         Total elapsed time (s) 419.32

pauli (AMD EPYC 7351P, 2.4GHz), a machine in the Ozaki laboratory
gcc version 7.4.0, compiler option: -Dkcomp -O3 -march=znver1 -mtune=znver1 -mfma -mavx2 -m3dnow -fomit-frame-pointer -fopenmp
12 processes (MPI) x 1 thread (OpenMP)

1	input_example/Benzene.dat	Elapsed time(s)= 3.32	diff Utot= 0.000000000039	diff Force= 0.000000000002
2	input_example/C60.dat	Elapsed time(s)= 13.49	diff Utot= 0.000000000013	diff Force= 0.000000000006
3	input_example/CO.dat	Elapsed time(s)= 9.13	diff Utot= 0.000000000064	diff Force= 0.000000000934
4	input_example/Cr2.dat	Elapsed time(s)= 8.43	diff Utot= 0.000000002324	diff Force= 0.000000000157
5	input_example/Crys-MnO.dat	Elapsed time(s)= 25.40	diff Utot= 0.000000000003	diff Force= 0.000000000070
6	input_example/GaAs.dat	Elapsed time(s)= 38.09	diff Utot= 0.000000000002	diff Force= 0.000000000001
7	input_example/Glycine.dat	Elapsed time(s)= 4.41	diff Utot= 0.000000000001	diff Force= 0.000000000003
8	input_example/Graphite4.dat	Elapsed time(s)= 4.83	diff Utot= 0.000000000015	diff Force= 0.000000000011
9	input_example/H2O-EF.dat	Elapsed time(s)= 3.55	diff Utot= 0.000000000000	diff Force= 0.000000000001
10	input_example/H2O.dat	Elapsed time(s)= 2.95	diff Utot= 0.000000000001	diff Force= 0.000000000806
11	input_example/HMn.dat	Elapsed time(s)= 11.85	diff Utot= 0.000000000113	diff Force= 0.000000000001
12	input_example/Methane.dat	Elapsed time(s)= 2.72	diff Utot= 0.000000000006	diff Force= 0.000000000001
13	input_example/Mol_MnO.dat	Elapsed time(s)= 8.01	diff Utot= 0.000000000326	diff Force= 0.000000000050
14	input_example/Ndia2.dat	Elapsed time(s)= 5.93	diff Utot= 0.000000000000	diff Force= 0.000000000000

                                         Total elapsed time (s) 142.11