 Re: NEGF runtest ( No.1 ) |
- Date: 2022/11/10 00:40
- Name: Mehdi Vejdanihemmat <m.vejdanih@gmail.com>
- Dear all,
If there is a related discussion in the forum, I would thank you if you give me the link.
regards,
Mehdi
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| Re: NEGF runtest ( No.2 ) |
- Date: 2022/11/11 12:09
- Name: T. Ozaki
- Hi,
As for the unexpected termination of the job, we see the error message: "KILLED BY SIGNAL: 9 (Killed)"
indicating out of memory. I guess that your computational environment does not have an enough memory to complete the runtest.
Regarding "runtestNEGF.result", your part of runtestNEGF.result agrees with my result as shown below.
1 negf_example/Lead-Au-Chain-NC. Elapsed time(s)= 20.32 diff Utot= 0.000000000962 diff Force= 0.000000000031
diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
2 negf_example/Lead-Chain.dat Elapsed time(s)= 4.74 diff Utot= 0.000000000048 diff Force= 0.000000000003
diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
3 negf_example/Lead-Graphene.dat Elapsed time(s)= 11.56 diff Utot= 0.000000000664 diff Force= 0.000000000001
diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
4 negf_example/Lead-L-8ZGNR-NC.d Elapsed time(s)= 47.15 diff Utot= 0.000038204263 diff Force= 0.000000255687
diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
5 negf_example/Lead-L-8ZGNR.dat Elapsed time(s)= 26.91 diff Utot= 0.000000000001 diff Force= 0.000000000012
diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
6 negf_example/Lead-R-8ZGNR-NC.d Elapsed time(s)= 45.34 diff Utot= 0.000045529353 diff Force= 0.000000197163
diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
7 negf_example/Lead-R-8ZGNR.dat Elapsed time(s)= 26.26 diff Utot= 0.000000000066 diff Force= 0.000000000002
diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
8 negf_example/NEGF-8ZGNR-0.3.da Elapsed time(s)= 303.32 diff Utot= 0.928337063927 diff Force= 0.027250584800
diff EigenChannel= 0.006449277060 diff CurrentDensity= 0.000003818326
9 negf_example/NEGF-8ZGNR-NC.dat Elapsed time(s)= 464.79 diff Utot= 0.854644457747 diff Force= 0.008307886667
diff EigenChannel= 0.004743306300 diff CurrentDensity= 0.000000047881
10 negf_example/NEGF-Au-Chain-NC. Elapsed time(s)= 121.40 diff Utot= 0.001520806734 diff Force= 0.000000859537
diff EigenChannel= 0.000672834900 diff CurrentDensity= 0.000000000000
11 negf_example/NEGF-Chain.dat Elapsed time(s)= 47.53 diff Utot= 0.005593450156 diff Force= 0.003963259112
diff EigenChannel= 0.000137226000 diff CurrentDensity= 0.000000022590
12 negf_example/NEGF-Graphene.dat Elapsed time(s)= 9.18 diff Utot= 0.000810157286 diff Force= 0.000009356899
diff EigenChannel= 0.000000000000 diff CurrentDensity= 0.000000000000
Total elapsed time (s) 1128.47
The reason why we see the large differences is that the relevant codes for the NEGF calculations in the patch have been modified
for the calculation of the boundary. So, the differences are expected ones.
Regards,
TO
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| Re: NEGF runtest ( No.3 ) |
- Date: 2022/11/12 00:03
- Name: Mehdi Vejdanihemmat <m.vejdanih@gmail.com>
- Dear Prof. Ozaki,
Thank you very much for your comments. It was very helpful.
I did the runtestNEGF with two core (MPI) without OpenMP option and I noticed that the RAM is approximately fully occupied at 10th dat file without killing process (at the beginning of the run in contradiction to the previous times) and I conclude I don't have enough RAM memory.
I had a question regarding some differences being more than last seven digits. According to your results I noticed it is not a problem.
Thanks a lot again,
Mehdi Vejdanihemmat
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NEGF runtest