自学lammps后，写到了kspace这个命令，看了手册后没了解这条命令的含义，包括（kspace_style 和kspace_...
最好还是用pppm，至少在带电高分子模拟的很多文献用lammps时都利用的是pppm，跟着用就没毛病，ewald...
kspace_style pppm设置长程库仑相互作用的计算方法为PPPM,kspace_modify gewald 0.3设置Gewald参数为0.3。 4. 验证kspace_modify gewald方法在应用中的正确性 添加kspace_modify gewald命令后,你应该重新运行你的LAMMPS模拟,检查是否还会出现之前的错误。如果模拟能够顺利进行,并且结果看起来合理,那么说明你已经正确地应用...
LAMMPS可以模拟饱和液体中晶体的析出么？
ERROR on proc 2: Out of range atoms - cannot compute PPPM (src/KSPACE/pppm.cpp:1889)这个...
// clang-format off /* --- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corpor...
可采用软力场pair_style soft 1.0nve:fix mobile all nve/limit 0.1同时调整 neighbor WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms 在运行fix nve后遇到这个报错,再用nvt优化便无 WARNING:Non-numeric pressure - simulation unstable ...
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lammps设置Kspace_style pppm后报错如下：Must use kspace_modify gewald for uncharged system (src/...
我在没有用kspace pppm的时候运算正常。但是修改了pair_style为long之后，加了kspace_style和kspace_...