Top Page > Browsing

openmx 3.8 -runtest vs. openmx 3.7.10 -runtest Date: 2016/07/01 01:38 Name: PR Dear OpenMX developers, We have installed openmx 3.8 on different machines with different compilers and noticed that the openmx 3.8 with scalapack does not reach a proper accuracy (Specially in c60.dat and Crys-MnO.dat examples) compared to the previous version 3.7.10 as you can see in the log below from -runtest: 1 input_example/Benzene.dat Elapsed time(s)= 4.59 diff Utot= 0.000320704697 diff Force= 0.000000000275 2 input_example/C60.dat Elapsed time(s)= 10.60 diff Utot= 0.003697403756 diff Force= 0.002935543603 3 input_example/CO.dat Elapsed time(s)= 7.04 diff Utot= 0.000000033792 diff Force= 0.000486122677 4 input_example/Cr2.dat Elapsed time(s)= 7.62 diff Utot= 0.000003732956 diff Force= 0.000000000046 5 input_example/Crys-MnO.dat Elapsed time(s)= 15.86 diff Utot= 0.000531061705 diff Force= 0.000000000201 6 input_example/GaAs.dat Elapsed time(s)= 21.15 diff Utot= 0.000003412053 diff Force= 0.000000037334 7 input_example/Glycine.dat Elapsed time(s)= 3.80 diff Utot= 0.000058004946 diff Force= 0.000079387175 8 input_example/Graphite4.dat Elapsed time(s)= 3.40 diff Utot= 0.000246558418 diff Force= 0.000000000002 9 input_example/H2O-EF.dat Elapsed time(s)= 2.92 diff Utot= 0.000092312080 diff Force= 0.000013398149 10 input_example/H2O.dat Elapsed time(s)= 2.91 diff Utot= 0.000093250750 diff Force= 0.002097395682 11 input_example/HMn.dat Elapsed time(s)= 10.83 diff Utot= 0.000004192442 diff Force= 0.000003448815 12 input_example/Methane.dat Elapsed time(s)= 2.38 diff Utot= 0.000025548380 diff Force= 0.000000002786 13 input_example/Mol_MnO.dat Elapsed time(s)= 7.73 diff Utot= 0.000000004014 diff Force= 0.000016046507 14 input_example/Ndia2.dat Elapsed time(s)= 4.35 diff Utot= 0.000108596431 diff Force= 0.000000000001 The previous version 3.7.10 that on different machines could reach a very good accuracy while running the test using -runtest as can be seen below: 1 input_example/Benzene.dat Elapsed time(s)= 4.95 diff Utot= 0.000000000000 diff Force= 0.000000000005 2 input_example/C60.dat Elapsed time(s)= 11.19 diff Utot= 0.000000001598 diff Force= 0.000000000894 3 input_example/CO.dat Elapsed time(s)= 8.71 diff Utot= 0.000000000317 diff Force= 0.000000000483 4 input_example/Cr2.dat Elapsed time(s)= 8.32 diff Utot= 0.000000000002 diff Force= 0.000000000084 5 input_example/Crys-MnO.dat Elapsed time(s)= 17.86 diff Utot= 0.000000000015 diff Force= 0.000000000193 6 input_example/GaAs.dat Elapsed time(s)= 25.58 diff Utot= 0.000000000006 diff Force= 0.000000000002 7 input_example/Glycine.dat Elapsed time(s)= 4.82 diff Utot= 0.000000000001 diff Force= 0.000000000000 8 input_example/Graphite4.dat Elapsed time(s)= 4.24 diff Utot= 0.000000000000 diff Force= 0.000000000001 9 input_example/H2O-EF.dat Elapsed time(s)= 4.08 diff Utot= 0.000000000002 diff Force= 0.000000045909 10 input_example/H2O.dat Elapsed time(s)= 4.04 diff Utot= 0.000000000050 diff Force= 0.000000020967 11 input_example/HMn.dat Elapsed time(s)= 13.42 diff Utot= 0.000000000001 diff Force= 0.000000000000 12 input_example/Methane.dat Elapsed time(s)= 3.30 diff Utot= 0.000000000000 diff Force= 0.000000002786 13 input_example/Mol_MnO.dat Elapsed time(s)= 10.27 diff Utot= 0.000000000002 diff Force= 0.000000000003 14 input_example/Ndia2.dat Elapsed time(s)= 4.74 diff Utot= 0.000000000001 diff Force= 0.000000000000 would you please let me know where these differences are coming from and how to get better accuracy in openmx 3.8? Thanks in advance, Best regards, PR

Page: [1]

Re: openmx 3.8 -runtest vs. openmx 3.7.10 -runtest ( No.1 ) Date: 2016/07/04 10:38 Name: T. Ozaki Hi, Did you perform Ver. 3.8 under 'work' in OpenMX Ver.3.8? In the directory 'openmx3.8/work/input_example', the *.out files are stored, and OpenMX tries to compare your results with those in the directory. In OpenMX Ver. 3.8, some parts for numerical integration have been improved. Therefore, the total energy and forces calculated by Ver. 3.8 are a bit different from those by Ver. 3.7. If you compare the *.out files 'openmx3.8/work/input_example' with those in 'openmx3.7/work/input_example', you may find difference. That's why you need to perform OpenMX Ver. 3.8 under 'openmx3.8/work/' during 'runtest', Regards, TO Re: openmx 3.8 -runtest vs. openmx 3.7.10 -runtest ( No.2 ) Date: 2016/07/07 23:34 Name: PR Thanks for you answer, Yes I have tested with files in openmx3.8/work and I get the results as you said. 1 input_example/Benzene.dat Elapsed time(s)= 4.63 diff Utot= 0.000000000003 diff Force= 0.000000000001 2 input_example/C60.dat Elapsed time(s)= 10.65 diff Utot= 0.000000000025 diff Force= 0.000000000002 3 input_example/CO.dat Elapsed time(s)= 7.17 diff Utot= 0.000000000000 diff Force= 0.000000000005 4 input_example/Cr2.dat Elapsed time(s)= 6.39 diff Utot= 0.000000002208 diff Force= 0.000000000085 5 input_example/Crys-MnO.dat Elapsed time(s)= 15.55 diff Utot= 0.000000000005 diff Force= 0.000000000000 6 input_example/GaAs.dat Elapsed time(s)= 20.77 diff Utot= 0.000000000005 diff Force= 0.000000000001 7 input_example/Glycine.dat Elapsed time(s)= 3.87 diff Utot= 0.000000000054 diff Force= 0.000000000003 8 input_example/Graphite4.dat Elapsed time(s)= 3.50 diff Utot= 0.000000000001 diff Force= 0.000000000000 9 input_example/H2O-EF.dat Elapsed time(s)= 3.09 diff Utot= 0.000000000000 diff Force= 0.000000000000 10 input_example/H2O.dat Elapsed time(s)= 3.06 diff Utot= 0.000000000000 diff Force= 0.000000000001 11 input_example/HMn.dat Elapsed time(s)= 11.57 diff Utot= 0.000000000000 diff Force= 0.000000000000 12 input_example/Methane.dat Elapsed time(s)= 2.58 diff Utot= 0.000000000006 diff Force= 0.000000000002 13 input_example/Mol_MnO.dat Elapsed time(s)= 7.32 diff Utot= 0.000000000626 diff Force= 0.000000000169 14 input_example/Ndia2.dat Elapsed time(s)= 4.29 diff Utot= 0.000000000001 diff Force= 0.000000000001 Thanks again. PR

Page: [1]