Re: Runtest problem ( No.1 ) 
 Date: 2007/01/19 01:16
 Name: Guillaume Lucas <guillaume.lucas@psi.ch>
 Hi Zsolt
Are you sure you use the good 2006 DFT_DATA?
In my case every thing worked great for the runtest...except that I encountered the same issues concerning Cr2 and CO.
It seems to be related to the new routine 'Total_Energy.c' of OpenMX Ver. 3.1. provided by Dr. Ozaki (see "Bug fixed in OpenMX3.1, No.2" thread) which corrects a bug in noncollinear calculations.
I found no significative differences with the reference calculations without patching openMX 3.1 but using the code with this new routine I found similar runtests as you (with DFT_DATA provided with the code):
1 input_example/CrysMnO.dat Elapsed time(s)= 148.68 diff Utot= 0.000000000142 diff Force= 0.000000000008 2 input_example/H2OEF.dat Elapsed time(s)= 19.78 diff Utot= 0.000000000006 diff Force= 0.000000000084 3 input_example/Glycine.dat Elapsed time(s)= 18.97 diff Utot= 0.000000000000 diff Force= 0.000000000000 4 input_example/H2O.dat Elapsed time(s)= 12.53 diff Utot= 0.000000000000 diff Force= 0.000000000001 5 input_example/Mol_MnO.dat Elapsed time(s)= 122.77 diff Utot= 0.000000000054 diff Force= 0.000000000108 6 input_example/Cr2.dat Elapsed time(s)= 31.09 diff Utot= 0.059579005969 diff Force= 0.000000000001 7 input_example/Cdia.dat Elapsed time(s)= 11.53 diff Utot= 0.000000000004 diff Force= 0.000000000151 8 input_example/C60.dat Elapsed time(s)= 118.63 diff Utot= 0.000000000007 diff Force= 0.000000000006 9 input_example/Benzene.dat Elapsed time(s)= 13.95 diff Utot= 0.000000000000 diff Force= 0.000000000002 10 input_example/Graphite4.dat Elapsed time(s)= 10.78 diff Utot= 0.000000000004 diff Force= 0.000000000001 11 input_example/HYb.dat Elapsed time(s)= 87.49 diff Utot= 0.000000000001 diff Force= 0.000000000000 12 input_example/Methane.dat Elapsed time(s)= 10.19 diff Utot= 0.000000000001 diff Force= 0.000000001317 13 input_example/GaAs.dat Elapsed time(s)= 148.53 diff Utot= 0.000000000999 diff Force= 0.000000000469 14 input_example/CO.dat Elapsed time(s)= 78.57 diff Utot= 0.000009673730 diff Force= 0.000000000322
Hence, as the Cr2 test is a noncollinear calculation, it is clearly due to the used of this corrected routine. In the case of CO, I just don't know why there is this (slight) difference.
Sincerely yours
Guillaume Lucas

Re: Runtest problem ( No.2 ) 
 Date: 2007/01/22 18:22
 Name: Zsolt
 Hi Guillaume,
Thanks for the suggestion.
I've double checked if I use the corrected 'Total_Energy.c' (and also DFT.c) routine. Yes, I do! So I just tried the same test with openmx3.0. With database 2004 (zipped together with openmx3.0) I got perfect run. Even Cr2 and CO are OK: . . . 4 input_example/CO.dat Elapsed time(s)= 137.30 diff Utot= 0.000000000000 diff Force= 0.000000000032 5 input_example/Cr2.dat Elapsed time(s)= 121.08 diff Utot= 0.000000000000 diff Force= 0.000000000000 . . .
Nevertheless, with the database 2006 using openmx3.0, this is what came up:
1 input_example/Benzene.dat Elapsed time(s)= 43.00 diff Utot= 0.082752177659 diff Force= 0.000000006381 2 input_example/C60.dat Elapsed time(s)= 281.57 diff Utot= 0.825157960272 diff Force= 0.000049728715 3 input_example/Cdia.dat Elapsed time(s)= 54.31 diff Utot= 0.016872854206 diff Force= 0.000000002269 4 input_example/CO.dat Elapsed time(s)= 137.34 diff Utot= 0.017373858881 diff Force= 0.000102855310 5 input_example/Cr2.dat Elapsed time(s)= 120.68 diff Utot= 0.000000000000 diff Force= 0.000000000001 6 input_example/CrysMnO.dat Elapsed time(s)= 510.79 diff Utot=16.479818474275 diff Force= 0.403381140554 7 input_example/GaAs.dat Elapsed time(s)= 348.61 diff Utot= 0.000000000213 diff Force= 0.000000000184 8 input_example/Glycine.dat Elapsed time(s)= 87.76 diff Utot= 0.026971308079 diff Force= 0.000121072116 9 input_example/Graphite4.dat Elapsed time(s)= 57.68 diff Utot= 0.066758726607 diff Force= 0.000000000914 10 input_example/H2OEF.dat Elapsed time(s)= 62.06 diff Utot= 0.000000000001 diff Force= 0.000000000192 11 input_example/H2O.dat Elapsed time(s)= 57.68 diff Utot= 0.000000000000 diff Force= 0.000000000000 12 input_example/HYb.dat Elapsed time(s)= 234.16 diff Utot= 0.000000000003 diff Force= 0.000000000005 13 input_example/Methane.dat Elapsed time(s)= 58.94 diff Utot= 0.016269215898 diff Force= 0.000000000008 14 input_example/Mol_MnO.dat Elapsed time(s)= 256.89 diff Utot= 7.805308713329 diff Force= 0.009363957910
Total elapased time (s) 2311.45800
So the problem still exists. The reason why I suspect that the data for relativistic pseudopotentials (VPS) and pseudoatomic orbitals (PAO) are to be blamed is because if you open the same files ( for instance Mn7.0) of 2004 and 2006 to compare, you can see that they were generated using different conditions. However, this should not result in such a huge difference in Etot.
Any other suggestions, ideas? Could anyone report, if this problem exists on other platform and/or compilation?
yours, Zsolt

