[DFTB-Plus-User] Different trajectory and energies for the different run
jsxz
jsxzzhangchao at 126.com
Wed Feb 11 13:46:11 CET 2015
Dear all,
When I set different steps and MDrestartFrequency (other parameters do not change) a few days ago, there are different trajectory and different energies.
Later, I try the same system with the same setting with the serial code, the trajectory and energies are startling.
1. I try the same system with the same setting with the "same" serial code (running the serial code for two times), the trajectory and energies are different when the MD iter is bigger than 300 steps. The difference is more and more big with the MD iter increasing, I am very confused.
a)For the first time, the energies is as follows:
MD step: 410
Pressure: -0.234067E-05 au -0.688648E+08 Pa
Potential Energy: -490.6914390914 H -13352.3934 eV
MD Kinetic Energy: 6.5383963122 H 177.9188 eV
Total MD Energy: -484.1530427791 H -13174.4746 eV
MD Temperature: 0.0151879125 au 4795.9577 K
For the first time, the trajectory is as follows:
288
MD iter: 410
C 8.03654320 0.95517386 -11.96195149 3.96702850 21.19206211 -18.42919763 3.18951657
C 6.96850391 1.87276743 -11.34894777 4.04300662 -4.87773890 -10.13079429 3.28427545
C 5.64341693 1.95995357 -12.03037618 4.00324029 0.03068755 -51.48245231 -0.04639527
...
...
b) For the second time, the energies is as follows:
MD step: 410
Pressure: -0.233884E-05 au -0.688111E+08 Pa
Potential Energy: -490.6912020839 H -13352.3870 eV
MD Kinetic Energy: 6.5381300912 H 177.9116 eV
Total MD Energy: -484.1530719927 H -13174.4754 eV
MD Temperature: 0.0151872941 au 4795.7624 K
For the second time, the trajectory is as follows:
288
MD iter: 410
C 8.03649985 0.95514783 -11.96194439 3.96699301 21.19308616 -18.42461428 3.19092069
C 6.96845152 1.87279035 -11.34899297 4.04297989 -4.87944064 -10.12696930 3.28718816
C 5.64340211 1.95993610 -12.03037754 4.00324518 0.03010413 -51.48061127 -0.04931038
...
...
2. The results using the SCC-DFTB_MPI are different from that with the seiral code for the same system with the setting,
even if np is 1 for the dftbmpi+ (nodes=1:ppn=1)
3. I set the EwaldParameter with the value of 0.15, there is still the different trajectory and energies.
The trajectory and energies with the value of 0.0 for the EwaldParameter is different from the results with the valuse of 0.15,
whether for dftbmpi+ or the serial code.
4. I run the collision dynamics for the CNT. Whether it should blame the different behavior for the collsion dynamics?
I would be really thankful for any help.
Best regards
Xiaobao Zhang
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