标题: 模拟氯化钠溶液体系出现未知问题 [打印本页] 作者Author: Lacrimosa 时间: 2020-5-7 21:57 标题: 模拟氯化钠溶液体系出现未知问题 模拟矿物体系时涉及到了氯化钠溶液，于是就先构建了氯化钠溶液体系进行模拟，可是程序运行到这里就一直卡住了，输出的信息如下：
System init for write_data ...
Ewald initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
G vector (1/distance) = 0.121049
estimated absolute RMS force accuracy = 0.0440778
estimated relative force accuracy = 0.00306103
KSpace vectors: actual max1d max3d = 3 1 13
kxmax kymax kzmax = 1 1 1
Ewald initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:323)
G vector (1/distance) = 0.121049
estimated absolute RMS force accuracy = 0.0440778
estimated relative force accuracy = 0.00306103
KSpace vectors: actual max1d max3d = 3 1 13
kxmax kymax kzmax = 1 1 1
Setting up Verlet run ...
Unit style : metal
Current step : 313
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 25.29 | 25.31 | 25.42 Mbytes
Step Time PotEng KinEng TotEng Enthalpy E_vdwl E_coul E_pair E_mol Density Temp
313 0 -3.3093747e+15 0 -3.3093747e+15 -4.4352746e+15 0 -3.3093747e+15 -3.3093747e+15 0 0.0007763325 0
接着为了找出问题就把体系分成纯水体系和只有一个氯化钠的体系，模拟纯水的时候没有任何问题，但是氯化钠就出现了以上问题。请问各位老师们有什么解决方案？另外想求一个氯化钠溶液的lammps算例，对比一下或许能找出问题。 作者Author: Lacrimosa 时间: 2020-5-7 21:59
输入文件如下：
units metal
dimension 3
boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic
pair_style coul/long 9.0
kspace_style ewald 0.3945
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Thu May 07 13:39:17 +0800 2020
2 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
2 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
-10.112500 39.887500 xlo xhi
-10.039000 39.961000 ylo yhi
-9.898501 40.101499 zlo zhi