Re: The result of runtest ( No.1 ) 
 Date: 2021/08/21 13:12
 Name: T. Ozaki
 Hi,
Thank you very much for your report. I have noticed that the issue depends on the version of intel compiler: icc version 18.0.1 reproduces a similar behavior, while icc version 14.0.2 does not. I have fixed the issue and released the patch 3.9.6 at http://www.openmxsquare.org/bugfixed/21Aug21/patch3.9.6.tar.gz
Could you try it again with the patch, and report if the problem is resolved?
Regards,
TO

Re: The result of runtest ( No.2 ) 
 Date: 2021/08/22 11:33
 Name: K. Yamaguchi
 Hello,
Thank you so much for your quick bug fixes. I have checked using "runtest" and "runtestL" with and without OpenMP. I confirmed that both of results were satisfied the calculations are within last seven digits. The intel compiler is used version of 18.0.5.274. I can say the problem is resolved.
I also have calculated using "runtestNEGF" with and without OpenMP. Both of results were not satisfied. I guess this problem is not related to OpenMP. Do you have any solutions for this problem.
Best regards, K. Yamaguchi
The results are the below using OpenMX 3.9.6 with 72 processes (MPI) x 2 thread (OpenMP): 1 negf_example/LeadAuChainNC. Elapsed time(s)= 37.76 diff Utot= 0.000000001377 diff Force= 0.000000000052 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 2 negf_example/LeadChain.dat Elapsed time(s)= 5.01 diff Utot= 0.000000000070 diff Force= 0.000000000004 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 3 negf_example/LeadGraphene.dat Elapsed time(s)= 12.62 diff Utot= 0.000000000000 diff Force= 0.000000000000 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 4 negf_example/LeadL8ZGNRNC.d Elapsed time(s)= 55.46 diff Utot= 0.000038204261 diff Force= 0.000000255690 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 5 negf_example/LeadL8ZGNR.dat Elapsed time(s)= 30.89 diff Utot= 0.000000000001 diff Force= 0.000000000006 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 6 negf_example/LeadR8ZGNRNC.d Elapsed time(s)= 51.85 diff Utot= 0.000045529355 diff Force= 0.000000197160 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 7 negf_example/LeadR8ZGNR.dat Elapsed time(s)= 29.87 diff Utot= 0.000000000066 diff Force= 0.000000000004 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 8 negf_example/NEGF8ZGNR0.3.da Elapsed time(s)= 169.04 diff Utot= 0.928337063937 diff Force= 0.027250584747 diff EigenChannel= 0.006449277060 diff CurrentDensity= 0.000003818327 9 negf_example/NEGF8ZGNRNC.dat Elapsed time(s)= 501.84 diff Utot= 0.854644457748 diff Force= 0.008307886573 diff EigenChannel= 0.004743306300 diff CurrentDensity= 0.000000047881 10 negf_example/NEGFAuChainNC. Elapsed time(s)= 157.97 diff Utot= 0.001520760085 diff Force= 0.000000859463 diff EigenChannel= 0.000672803000 diff CurrentDensity= 0.000000000000 11 negf_example/NEGFChain.dat Elapsed time(s)= 43.16 diff Utot= 0.005593450692 diff Force= 0.003963253145 diff EigenChannel= 0.000137226000 diff CurrentDensity= 0.000000022590 12 negf_example/NEGFGraphene.dat Elapsed time(s)= 9.37 diff Utot= 0.000810157264 diff Force= 0.000009356867 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
The results are the below using OpenMX 3.9.6 with 72 processes (MPI) x 1 thread (OpenMP): 1 negf_example/LeadAuChainNC. Elapsed time(s)= 43.56 diff Utot= 0.000000001017 diff Force= 0.000000000150 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 2 negf_example/LeadChain.dat Elapsed time(s)= 6.67 diff Utot= 0.000000000070 diff Force= 0.000000000004 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 3 negf_example/LeadGraphene.dat Elapsed time(s)= 14.68 diff Utot= 0.000000000008 diff Force= 0.000000000002 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 4 negf_example/LeadL8ZGNRNC.d Elapsed time(s)= 58.22 diff Utot= 0.000038204265 diff Force= 0.000000255689 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 5 negf_example/LeadL8ZGNR.dat Elapsed time(s)= 32.45 diff Utot= 0.000000000001 diff Force= 0.000000000007 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 6 negf_example/LeadR8ZGNRNC.d Elapsed time(s)= 55.12 diff Utot= 0.000045529353 diff Force= 0.000000197166 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 7 negf_example/LeadR8ZGNR.dat Elapsed time(s)= 32.07 diff Utot= 0.000000000067 diff Force= 0.000000000003 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 8 negf_example/NEGF8ZGNR0.3.da Elapsed time(s)= 227.95 diff Utot= 0.928337063929 diff Force= 0.027250584460 diff EigenChannel= 0.006449277050 diff CurrentDensity= 0.000003818326 9 negf_example/NEGF8ZGNRNC.dat Elapsed time(s)= 697.64 diff Utot= 0.854644457749 diff Force= 0.008307886333 diff EigenChannel= 0.004743306200 diff CurrentDensity= 0.000000047881 10 negf_example/NEGFAuChainNC. Elapsed time(s)= 197.09 diff Utot= 0.001520811153 diff Force= 0.000000859470 diff EigenChannel= 0.000672834600 diff CurrentDensity= 0.000000000000 11 negf_example/NEGFChain.dat Elapsed time(s)= 46.96 diff Utot= 0.005593450689 diff Force= 0.003963259616 diff EigenChannel= 0.000137226000 diff CurrentDensity= 0.000000022590 12 negf_example/NEGFGraphene.dat Elapsed time(s)= 11.69 diff Utot= 0.000810157272 diff Force= 0.000009356900 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000

Re: The result of runtest ( No.3 ) 
 Date: 2021/08/22 21:34
 Name: T. Ozaki
 Hi,
The "runtestNEGF" result you got is nearly equivalent to mine shown below:
runtestNEGF.result calculated using 56 MPI processes and 1 OMP thread:
1 negf_example/LeadAuChainNC. Elapsed time(s)= 28.17 diff Utot= 0.000000000944 diff Force= 0.000000000069 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 2 negf_example/LeadChain.dat Elapsed time(s)= 5.66 diff Utot= 0.000000000065 diff Force= 0.000000000010 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 3 negf_example/LeadGraphene.dat Elapsed time(s)= 12.70 diff Utot= 0.000000000006 diff Force= 0.000000000002 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 4 negf_example/LeadL8ZGNRNC.d Elapsed time(s)= 101.19 diff Utot= 0.000038204261 diff Force= 0.000000255700 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 5 negf_example/LeadL8ZGNR.dat Elapsed time(s)= 50.86 diff Utot= 0.000000000001 diff Force= 0.000000000009 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 6 negf_example/LeadR8ZGNRNC.d Elapsed time(s)= 93.17 diff Utot= 0.000045529353 diff Force= 0.000000197174 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 7 negf_example/LeadR8ZGNR.dat Elapsed time(s)= 48.30 diff Utot= 0.000000000067 diff Force= 0.000000000009 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000 8 negf_example/NEGF8ZGNR0.3.da Elapsed time(s)= 521.62 diff Utot= 0.928337063940 diff Force= 0.027250584419 diff EigenChannel= 0.006449277060 diff CurrentDensity= 0.000003818327 9 negf_example/NEGF8ZGNRNC.dat Elapsed time(s)= 1032.49 diff Utot= 0.854644457744 diff Force= 0.008307886309 diff EigenChannel= 0.004743306300 diff CurrentDensity= 0.000000047881 10 negf_example/NEGFAuChainNC. Elapsed time(s)= 189.33 diff Utot= 0.001520838369 diff Force= 0.000000859499 diff EigenChannel= 0.000672853100 diff CurrentDensity= 0.000000000000 11 negf_example/NEGFChain.dat Elapsed time(s)= 82.99 diff Utot= 0.005593450796 diff Force= 0.003963259603 diff EigenChannel= 0.000137226000 diff CurrentDensity= 0.000000022590 12 negf_example/NEGFGraphene.dat Elapsed time(s)= 17.26 diff Utot= 0.000810157273 diff Force= 0.000009356900 diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
The relatively large differences for LeadL8ZGNRNC and LeadR8ZGNRN are attributed to the correction of the bug mentioned at http://www.openmxsquare.org/forum/patio.cgi?mode=view&no=2747 The number of states to be calculated by Ver. 3.9.6 is different from that by Ver. 3.9.2, which leads to the differences.
The large differences for NEGF8ZGNR0.3, NEGF8ZGNRNC, NEGFAuChainNC, NEGFChain, and NEGFGraphene are attributed to a modification of constructing Hamiltonian matrix elements around the boundary between leads and scattering region in the patch 3.9.6. The modification has been made to accelerate the SCF convergence in the NEGF calculations.
So, what you got is a concequence by applying the patch 3.9.6 and regarded as normal calculations.
Regards,
TO

Re: The result of runtest ( No.4 ) 
 Date: 2021/08/23 09:12
 Name: K. Yamaguchi
 Hello,
I understood. Thank you very much.
Best regards, K. Yamaguchi
