What does "can not be added" mean?
An error, or something else?
Have you looked at the documentation for
the command in the current version? Maybe
it has changed.
Steve
I have changed the corresponding commands such as fix NVT , fix wall/reflect. Other parts of input are same for two versions.
If you can give some suggestions and how to analysis the problem, I will be appreciate it.
There is an error, the part of log file in new version is
... ... ...
Setting up run ...
Memory usage per processor = 4.128 Mbytes
Step Atoms Temp E_pair TotEng Press
0 2912 0 -12748.607 -12748.607 -1811.4054
100 2914 nan -12524.453 nan nan
200 2914 nan -12509.844 nan nan
300 2914 nan -12473.777 nan nan
400 2914 nan -12439.328 nan nan
500 2914 nan -12394.388 nan nan
WARNING: Particle deposition was unsuccessful
WARNING: Particle deposition was unsuccessful
ERROR: Lost atoms: original 2914 current 2912... ... ...
In old version the log file is
... ... ...
Setting up run ...
Memory usage per processor = 4.42353 Mbytes
Step Atoms Temp E_pair TotEng Press
0 2912 0 -12748.607 -12748.607 -1811.4054
100 2914 0.1237179 -12494.29 -12494.29 -2136.0827
200 2914 2.4842497 -12318.042 -12318.041 -4349.9686
300 2914 363.59682 -12037.566 -12037.472 -5501.9044
400 2914 17667.509 -12084.886 -12080.319 -9243.5401
500 2914 60.03363 -12335.631 -12335.616 -9674.0715
600 2916 0.38623394 -12502.577 -12502.577 -5181.9733
700 2916 0.036639623 -12530.594 -12530.594 1604.1621
800 2916 0.025681166 -12458.154 -12458.154 934.99264
900 2916 0.13300005 -12278.382 -12278.382 -6197.1555
1000 2916 5.0877476 -12058.46 -12058.457 -11708.199
1100 2918 936.01711 -12101.615 -12100.889 -13171.265
1200 2918 7678.931 -12325.408 -12319.452 -9032.5573
1300 2918 17.434921 -12472.774 -12472.761 -1174.3974
XiaoJing
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