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标题: LAMMPS 聚偏氟乙烯力场选择代码报错 [打印本页]

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Author: baolilong 时间: 2024-10-22 16:23
标题: LAMMPS 聚偏氟乙烯力场选择代码报错
大家好，请问我在用lammps代码模拟聚偏氟乙烯和氮化硼界面导热时，在代码力场的部分报错。请问该怎么解决？
报错代码如下：
pair_style    lj/class2/coul/long 10.0
bond_style    class2
angle_style    class2
dihedral_style  class2
improper_style  class2
kspace_style pppm 1e-4
错误原因：Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
PPPM initialization ...
ERROR: KSpace style is incompatible with Pair style (src/kspace.cpp:201)
部分data文件代码：
Pair Coeffs # lj/class2/coul/long

1 0.0540000000 4.0100000000 # c2
2 0.0540000000 4.0100000000 # c1
3 0.0200000000 2.9950000000 # hc
4 0.0598000000 3.2000000000 # f
5 0.0540000000 4.0100000000 # c
6 0.0540000000 4.0100000000 # c3
7 0.0540000000 4.0100000000 # N_3
8 0.0540000000 4.0100000000 # B_2

Bond Coeffs # class2

1    1.5300 299.6700  -501.7700 679.8100 # c2-c1
2    1.1010 345.0000  -691.8900 844.6000 # c2-hc
3    1.5300 299.6700  -501.7700 679.8100 # c2-c
4    1.3900 403.0320    0.0000    0.0000 # c1-f
5    1.1010 345.0000  -691.8900 844.6000 # c1-hc
6    1.3900 403.0320    0.0000    0.0000 # f-c
7    1.1010 345.0000  -691.8900 844.6000 # hc-c3
8    1.5300 299.6700  -501.7700 679.8100 # c-c3
9    1.5300 299.6700  -501.7700 679.8100 # N_3-B_2

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