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

% 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