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Test issues
Date: 2020/11/01 20:03
Name: Gilad Gani   <giladg@campus.technion.ac.il>

Dear all,

i managed to install OpenMX, and the test on Methane.dat was ok.

Then I tried to run: mpirun -np 8 openmx -runtest


It seems that the test went on normally, but the results file had some errors:

1 input_example/Benzene.dat Elapsed time(s)= 35.12 diff Utot= 0.000000000027 diff Force= 0.016364545375
1 input_example/Benzene.dat Elapsed time(s)= 35.12 diff Utot= 0.000000000027 diff Force= 0.016364545375
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
1 input_example/Benzene.dat Elapsed time(s)= 35.41 diff Utot=37.747156463850 diff Force=1000.000000060458
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
1 input_example/Benzene.dat Elapsed time(s)= 0.00 diff Utot=37.747156463850 diff Force=1000.000000060458
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
1 input_example/Benzene.dat Elapsed time(s)= 0.00 diff Utot=37.747156463850 diff Force=1000.000000060458
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
1 input_example/Benzene.dat Elapsed time(s)= 0.00 diff Utot=37.747156463850 diff Force=1000.000000060458
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
1 input_example/Benzene.dat Elapsed time(s)= 39.73 diff Utot=37.747156463850 diff Force=1000.000000060458
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
1 input_example/Benzene.dat Elapsed time(s)= 40.44 diff Utot=37.747156463850 diff Force=1000.000000060458
2 input_example/C60.dat Elapsed time(s)= 250.84 diff Utot= 0.000000000004 diff Force= 0.000000000005
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
2 input_example/C60.dat Elapsed time(s)= 255.29 diff Utot=343.847204962074 diff Force=999.999754606365
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
2 input_example/C60.dat Elapsed time(s)= 255.29 diff Utot=343.847204962074 diff Force=999.999754606365
3 input_example/CO.dat Elapsed time(s)= 74.06 diff Utot= 0.000000000093 diff Force= 0.000000007049
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
3 input_example/CO.dat Elapsed time(s)= 68.17 diff Utot=21.874167897070 diff Force=999.998581758798
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
2 input_example/C60.dat Elapsed time(s)= 328.80 diff Utot= 0.000000000004 diff Force= 0.000000000005
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
3 input_example/CO.dat Elapsed time(s)= 70.07 diff Utot= 0.079413156151 diff Force= 0.000000007049
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
2 input_example/C60.dat Elapsed time(s)= 342.63 diff Utot= 0.000000000004 diff Force= 0.000000000005
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
2 input_example/C60.dat Elapsed time(s)= 349.09 diff Utot= 0.000000000004 diff Force= 0.000000000005
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
2 input_example/C60.dat Elapsed time(s)= 355.85 diff Utot=343.847204962074 diff Force=999.999754606365
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
2 input_example/C60.dat Elapsed time(s)= 355.85 diff Utot=343.847204962074 diff Force=999.999754606365
4 input_example/Cr2.dat Elapsed time(s)= 49.17 diff Utot= 0.000000001192 diff Force= 0.000000000074
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
4 input_example/Cr2.dat Elapsed time(s)= 50.98 diff Utot= 0.000000001192 diff Force= 0.000000000074
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
4 input_example/Cr2.dat Elapsed time(s)= 50.85 diff Utot=174.535258909164 diff Force=1000.000058442071
3 input_example/CO.dat Elapsed time(s)= 64.19 diff Utot= 0.000000000093 diff Force= 0.000000007049
3 input_example/CO.dat Elapsed time(s)= 64.23 diff Utot= 0.060020234905 diff Force= 0.000000007049
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
3 input_example/CO.dat Elapsed time(s)= 64.26 diff Utot= 0.079413156151 diff Force= 0.000000007049
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
3 input_example/CO.dat Elapsed time(s)= 64.74 diff Utot= 0.079413156148 diff Force= 0.000000007064
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
3 input_example/CO.dat Elapsed time(s)= 65.91 diff Utot=21.874167897070 diff Force=999.998581758798
4 input_example/Cr2.dat Elapsed time(s)= 46.22 diff Utot= 0.000000001192 diff Force= 0.000000000074
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
4 input_example/Cr2.dat Elapsed time(s)= 50.10 diff Utot= 0.000000001192 diff Force= 0.000000000074
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
4 input_example/Cr2.dat Elapsed time(s)= 47.58 diff Utot= 0.000000001192 diff Force= 0.000000000074
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
4 input_example/Cr2.dat Elapsed time(s)= 46.71 diff Utot=174.535258909164 diff Force=1000.000058442071
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
4 input_example/Cr2.dat Elapsed time(s)= 48.92 diff Utot=174.535258909164 diff Force=1000.000058442071
5 input_example/Crys-MnO.dat Elapsed time(s)= 310.10 diff Utot= 0.000000000005 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
5 input_example/Crys-MnO.dat Elapsed time(s)= 315.00 diff Utot= 0.000000000005 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
5 input_example/Crys-MnO.dat Elapsed time(s)= 312.31 diff Utot=242.950303793094 diff Force=999.999999999789
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
5 input_example/Crys-MnO.dat Elapsed time(s)= 309.77 diff Utot= 0.000000000005 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
5 input_example/Crys-MnO.dat Elapsed time(s)= 347.14 diff Utot= 0.000000000005 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
5 input_example/Crys-MnO.dat Elapsed time(s)= 349.63 diff Utot= 0.000000000005 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
5 input_example/Crys-MnO.dat Elapsed time(s)= 349.95 diff Utot= 0.000000000005 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
5 input_example/Crys-MnO.dat Elapsed time(s)= 350.31 diff Utot=242.950303793094 diff Force=999.999999999789
6 input_example/GaAs.dat Elapsed time(s)= 274.45 diff Utot= 0.000000000003 diff Force= 0.000000000001
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
6 input_example/GaAs.dat Elapsed time(s)= 278.40 diff Utot= 0.000000000003 diff Force= 0.000000000001
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
6 input_example/GaAs.dat Elapsed time(s)= 277.94 diff Utot=182.915730124097 diff Force=1000.000052746261
7 input_example/Glycine.dat Elapsed time(s)= 45.00 diff Utot= 0.000000000001 diff Force= 0.000000000001
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
7 input_example/Glycine.dat Elapsed time(s)= 45.52 diff Utot= 0.000000000001 diff Force= 0.000000000001
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
7 input_example/Glycine.dat Elapsed time(s)= 46.38 diff Utot=56.713059797546 diff Force=999.999469107412
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
6 input_example/GaAs.dat Elapsed time(s)= 281.72 diff Utot= 0.000000000003 diff Force= 0.000000000001
8 input_example/Graphite4.dat Elapsed time(s)= 46.92 diff Utot= 0.000000000017 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
8 input_example/Graphite4.dat Elapsed time(s)= 44.81 diff Utot= 0.000000000017 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
8 input_example/Graphite4.dat Elapsed time(s)= 44.36 diff Utot= 0.000000000017 diff Force= 0.000000000026
7 input_example/Glycine.dat Elapsed time(s)= 38.00 diff Utot= 0.000000000001 diff Force= 0.000000000001
9 input_example/H2O-EF.dat Elapsed time(s)= 23.71 diff Utot= 0.000000000000 diff Force= 0.000000000004
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
9 input_example/H2O-EF.dat Elapsed time(s)= 24.17 diff Utot= 0.000000000000 diff Force= 0.000000000004
10 input_example/H2O.dat Elapsed time(s)= 15.17 diff Utot= 0.000000000001 diff Force= 0.000000003221
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
9 input_example/H2O-EF.dat Elapsed time(s)= 24.42 diff Utot= 0.000000000000 diff Force= 0.000000000004
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
6 input_example/GaAs.dat Elapsed time(s)= 289.47 diff Utot= 0.000000000003 diff Force= 0.000000000001
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
6 input_example/GaAs.dat Elapsed time(s)= 288.77 diff Utot= 0.000000000003 diff Force= 0.000000000001
10 input_example/H2O.dat Elapsed time(s)= 15.04 diff Utot= 0.000000000001 diff Force= 0.000000003221
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
6 input_example/GaAs.dat Elapsed time(s)= 288.48 diff Utot= 0.000000000003 diff Force= 0.000000000001
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
10 input_example/H2O.dat Elapsed time(s)= 15.71 diff Utot= 0.013440606559 diff Force= 0.000000003221
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
6 input_example/GaAs.dat Elapsed time(s)= 289.69 diff Utot=182.915730124097 diff Force=1000.000052746261
8 input_example/Graphite4.dat Elapsed time(s)= 47.13 diff Utot= 0.000000000017 diff Force= 0.000000000026
7 input_example/Glycine.dat Elapsed time(s)= 58.83 diff Utot= 0.000000000001 diff Force= 0.000000000001
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
7 input_example/Glycine.dat Elapsed time(s)= 60.76 diff Utot= 0.000000000001 diff Force= 0.000000000001
9 input_example/H2O-EF.dat Elapsed time(s)= 47.05 diff Utot= 0.000000000000 diff Force= 0.000000000004
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
7 input_example/Glycine.dat Elapsed time(s)= 0.00 diff Utot=56.713059797546 diff Force=999.999469107412
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
7 input_example/Glycine.dat Elapsed time(s)= 0.00 diff Utot=56.713059797546 diff Force=999.999469107412
10 input_example/H2O.dat Elapsed time(s)= 20.40 diff Utot= 0.000000000001 diff Force= 0.000000003221
8 input_example/Graphite4.dat Elapsed time(s)= 52.16 diff Utot= 0.000000000017 diff Force= 0.000000000026
8 input_example/Graphite4.dat Elapsed time(s)= 52.16 diff Utot= 0.000000000017 diff Force= 0.000000000026
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
8 input_example/Graphite4.dat Elapsed time(s)= 51.31 diff Utot= 0.000000000017 diff Force= 0.000000000026
11 input_example/HMn.dat Elapsed time(s)= 140.71 diff Utot= 0.000000000009 diff Force= 0.000000000022
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
8 input_example/Graphite4.dat Elapsed time(s)= 62.15 diff Utot= 0.000000000017 diff Force= 0.000000000026
9 input_example/H2O-EF.dat Elapsed time(s)= 43.55 diff Utot= 0.000000000000 diff Force= 0.000000000004
12 input_example/Methane.dat Elapsed time(s)= 26.06 diff Utot= 0.000000000002 diff Force= 0.000000000001
9 input_example/H2O-EF.dat Elapsed time(s)= 43.55 diff Utot= 0.000000000000 diff Force= 0.000000000004
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
9 input_example/H2O-EF.dat Elapsed time(s)= 39.02 diff Utot= 0.000000000000 diff Force= 0.000000000004
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
10 input_example/H2O.dat Elapsed time(s)= 0.00 diff Utot=17.334876933629 diff Force=999.999203139164
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
10 input_example/H2O.dat Elapsed time(s)= 0.00 diff Utot=17.334876933629 diff Force=999.999203139164
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
9 input_example/H2O-EF.dat Elapsed time(s)= 52.90 diff Utot= 0.000000000000 diff Force= 0.000000000004
10 input_example/H2O.dat Elapsed time(s)= 36.15 diff Utot= 0.000000000001 diff Force= 0.000000003221
11 input_example/HMn.dat Elapsed time(s)= 125.01 diff Utot= 0.000000000009 diff Force= 0.000000000022
10 input_example/H2O.dat Elapsed time(s)= 20.77 diff Utot= 0.000000000001 diff Force= 0.000000003221
12 input_example/Methane.dat Elapsed time(s)= 96.41 diff Utot= 0.000000000002 diff Force= 0.000000000001
13 input_example/Mol_MnO.dat Elapsed time(s)= 237.27 diff Utot= 0.000000000248 diff Force= 0.000000000095
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
11 input_example/HMn.dat Elapsed time(s)= 223.19 diff Utot=105.382856447219 diff Force=1000.000310542812
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
11 input_example/HMn.dat Elapsed time(s)= 223.19 diff Utot=105.382856447219 diff Force=1000.000310542812
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
11 input_example/HMn.dat Elapsed time(s)= 223.19 diff Utot=105.382856447219 diff Force=1000.000310542812
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
11 input_example/HMn.dat Elapsed time(s)= 223.19 diff Utot=105.382856447219 diff Force=1000.000310542812
14 input_example/Ndia2.dat Elapsed time(s)= 27.23 diff Utot= 0.000000000001 diff Force= 0.000000000000


Total elapsed time (s) 1555.81
12 input_example/Methane.dat Elapsed time(s)= 31.50 diff Utot= 0.000000000002 diff Force= 0.443244647032
12 input_example/Methane.dat Elapsed time(s)= 31.50 diff Utot= 0.000000000002 diff Force= 0.443244647032
12 input_example/Methane.dat Elapsed time(s)= 31.50 diff Utot= 0.000000000002 diff Force= 0.443244647032
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
12 input_example/Methane.dat Elapsed time(s)= 30.87 diff Utot= 8.033540955197 diff Force=1000.000000000001
13 input_example/Mol_MnO.dat Elapsed time(s)= 148.73 diff Utot= 0.000000000248 diff Force= 0.000000000095
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
11 input_example/HMn.dat Elapsed time(s)= 272.31 diff Utot= 0.000000000009 diff Force= 0.000000000022
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
11 input_example/HMn.dat Elapsed time(s)= 464.28 diff Utot=105.382856447219 diff Force=1000.000310542812
14 input_example/Ndia2.dat Elapsed time(s)= 27.13 diff Utot= 0.000000000001 diff Force= 0.000000000000


Total elapsed time (s) 1615.67
12 input_example/Methane.dat Elapsed time(s)= 26.62 diff Utot= 0.000000000002 diff Force= 0.000000000001
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
12 input_example/Methane.dat Elapsed time(s)= 21.39 diff Utot= 8.033540955197 diff Force=1000.000000000001
13 input_example/Mol_MnO.dat Elapsed time(s)= 62.25 diff Utot= 0.000000000248 diff Force= 0.000000000095
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
13 input_example/Mol_MnO.dat Elapsed time(s)= 70.08 diff Utot= 0.000000000248 diff Force= 0.000000000095
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
13 input_example/Mol_MnO.dat Elapsed time(s)= 69.85 diff Utot=121.101364666716 diff Force=1000.010883822193
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
13 input_example/Mol_MnO.dat Elapsed time(s)= 72.71 diff Utot=121.101364666716 diff Force=1000.010883822193
14 input_example/Ndia2.dat Elapsed time(s)= 22.62 diff Utot= 0.000000000001 diff Force= 0.000000000000


what could be the issue?

Thank you all in advance,
Gilad




メンテ
Page: [1]

Re: Test issues ( No.1 )
Date: 2020/11/01 20:06
Name: Gilad Gani  <giladg@campus.technion.ac.il>

continuation of the results file:



Total elapsed time (s) 1625.78
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
13 input_example/Mol_MnO.dat Elapsed time(s)= 47.99 diff Utot= 0.000000000248 diff Force= 0.000000000095
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
13 input_example/Mol_MnO.dat Elapsed time(s)= 47.16 diff Utot=121.101364666716 diff Force=1000.010883822193
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
14 input_example/Ndia2.dat Elapsed time(s)= 19.41 diff Utot= 0.000000000001 diff Force= 0.000000000000


Total elapsed time (s) 1594.92
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
14 input_example/Ndia2.dat Elapsed time(s)= 22.57 diff Utot=11.571668430754 diff Force=1000.000000000001


Total elapsed time (s) 1579.54
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
14 input_example/Ndia2.dat Elapsed time(s)= 20.79 diff Utot=11.571668430754 diff Force=1000.000000000001


Total elapsed time (s) 1477.48
14 input_example/Ndia2.dat Elapsed time(s)= 14.67 diff Utot= 0.000000000001 diff Force= 0.000000000000


Total elapsed time (s) 1657.83
Invalid comparison due to the different number of grids.
You may use a different radix for FFT.
14 input_example/Ndia2.dat Elapsed time(s)= 13.88 diff Utot=11.571668430754 diff Force=1000.000000000001


Total elapsed time (s) 1644.04
メンテ
Re: Test issues ( No.2 )
Date: 2020/11/01 23:53
Name: Naoya Yamaguchi

Dear Gilad,

It looks a problem of MPI. Can you try a "-runtest" calculation with one MPI process?

Regards,
Naoya Yamaguchi
メンテ
Re: Test issues ( No.3 )
Date: 2020/11/02 18:06
Name: Gilad Gani  <giladg@campus.technion.ac.il>

Dear Naoya,

I ran the command : LD_LIBRARY_PATH=/opt/intel/mkl/lib/intel64 mpirun -np 1 openmx -runtest

and got the following in the runtest file:

1 input_example/Benzene.dat Elapsed time(s)= 14.24 diff Utot= 0.000000000027 diff Force= 0.000000000016
2 input_example/C60.dat Elapsed time(s)= 112.73 diff Utot= 0.000000000004 diff Force= 0.000000000005
3 input_example/CO.dat Elapsed time(s)= 27.59 diff Utot= 0.000000000093 diff Force= 0.000000007049
4 input_example/Cr2.dat Elapsed time(s)= 22.00 diff Utot= 0.000000001192 diff Force= 0.000000000074
5 input_example/Crys-MnO.dat Elapsed time(s)= 173.49 diff Utot= 0.000000000005 diff Force= 0.000000000026
6 input_example/GaAs.dat Elapsed time(s)= 133.69 diff Utot= 0.000000000003 diff Force= 0.000000000001
7 input_example/Glycine.dat Elapsed time(s)= 21.30 diff Utot= 0.000000000001 diff Force= 0.000000000001
8 input_example/Graphite4.dat Elapsed time(s)= 27.11 diff Utot= 0.000000000017 diff Force= 0.000000000026
9 input_example/H2O-EF.dat Elapsed time(s)= 13.35 diff Utot= 0.000000000000 diff Force= 0.000000000004
10 input_example/H2O.dat Elapsed time(s)= 7.99 diff Utot= 0.000000000001 diff Force= 0.000000003221
11 input_example/HMn.dat Elapsed time(s)= 46.50 diff Utot= 0.000000000009 diff Force= 0.000000000022
12 input_example/Methane.dat Elapsed time(s)= 7.43 diff Utot= 0.000000000002 diff Force= 0.000000000001
13 input_example/Mol_MnO.dat Elapsed time(s)= 27.56 diff Utot= 0.000000000248 diff Force= 0.000000000095
14 input_example/Ndia2.dat Elapsed time(s)= 13.51 diff Utot= 0.000000000001 diff Force= 0.000000000000


Total elapsed time (s) 648.48

Thank you,
Gilad
メンテ
Re: Test issues ( No.4 )
Date: 2020/11/02 18:22
Name: Naoya Yamaguchi

Dear Gilad,

Since the calculation with one process is done normally, the problem may be caused by the mismatch of MPI.
Please check the combination of MPI you use and MPI OpenMX calls.

Regards,
Naoya Yamaguchi
メンテ
Re: Test issues ( No.5 )
Date: 2020/11/02 19:15
Name: Gilad Gani  <giladg@campus.technion.ac.il>

Dear Naoya,

Okay, I will check it.
are there any major disadvantages to using one process?
It is important to note that this installment will be used neither for any major nor time-consuming calculations, but only for test runs with very small models.

Thank you,
Gilad
メンテ
Re: Test issues ( No.6 )
Date: 2020/11/02 19:36
Name: Naoya Yamaguchi

Dear Gilad,

>are there any major disadvantages to using one process?
Without parallel calculations with MPI, OpenMX can use only one node that limits a total amount of used RAM and one process that does calculation in the same way as a PC with a single core CPU.

Regards,
Naoya Yamaguchi
メンテ

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