Top Page > Browsing

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

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 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 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 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 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 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

Page: [1]