A deep learning package for many-body potential energy representation and molecular dynamics
GNU Lesser General Public License v3.0
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[BUG] Unable to calculate interaction forces #3908
Closed
qinyj666 closed 1 week ago
Bug summary
我尝试计算两个group之间的作用力和作用能，用的命令 compute 111 c group/group nacl；最后输出的都是0。 Step TotEng PotEng KinEng Temp Press Density c_Tnacl c_111 c_111[1] c_111[2] c_111[3]
0 -17249.992 -17360.525 110.53294 280 763.98422 0.44456891 277.8397 0 0 0 0
10000 -17136.622 -17250.113 113.4906 287.49229 -493.94182 0.44456891 281.48387 0 0 0 0
20000 -17140.72 -17253.361 112.64031 285.33835 -222.46923 0.44456891 282.63192 0 0 0 0
30000 -17148.698 -17259.099 110.40095 279.66566 -673.49257 0.44456891 280.52655 0 0 0 0
DeePMD-kit Version
2.2.8 2.2.4
Backend and its version
TensorFlow v2.14.0
How did you download the software?
conda
Input Files, Running Commands, Error Log, etc.
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Steps to Reproduce
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Further Information, Files, and Links
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