对于group value,每个列出的group都被看做一个刚体,对于Molecule value,每组具有不同分子ID的原子被看做是刚体,对于file,原子组从指定的file中读出,每一组原子都被看作一个刚体来处理。 (2) 定义一个新的LAMMPS命令用来调用其它代码。该法在理念上与(1)类似,但在该法中LAMMPS与其它代码的地位更为平等。注意到此...
1. sudo make (此时会生成msi2lmp.exe的可执行文件) 最关键一步,添加力场文件的环境变量,要不然在转换的时候会提示 /frc_files/cvff.frc cannot open等等之类的问题。 可以选择将/lammps/tools/msi2lmp/frc_files中的所有文件或者是frc_files整个文件夹复制到 /usr/local/frc_files文件夹下,或者是不用复制,直...
bin/lmp: error while loading shared libraries: liblammps.so.0: cannot open shared object file: No such file or directory 很遗憾,尽管 build 中的lmp 执行没问题,但安装目录中的可执行文件仍然差一点,找不到共享库。如果你当时没选装共享库,那应该链接了静态库,估计能成功运行,因为静态库已经嵌入了可执...
>ulogfile; world = universe->uworld; if (universe->me == 0) { if (inflag <= 0) infile = stdin; else if (strcmp(arg[inflag], "none") == 0) infile = stdin; else infile = fopen(arg[inflag],"r"); if (infile == nullptr) error->one(FLERR,"Cannot open input script {}:...
报错:mpirun: error while loading shared libraries: libimf.so: cannot open shared object file: No such file or directory。原因是使用了intel的编译器,却没把相应intel类库地址加入环境变量。其实intel有非常方便的source文件,它能自动添加这些类库,参见本文(三)-3《配置好INTEL编译器环境》(参考资料:https:/...
Molecule **onemols = atom->avec->onemols; int nlocal = atom->nlocal; double delx,dely,delz,rsq; double maxbondme = 0.0; int lostbond = output->thermo->lostbond; int nmissing = 0; for (i = 0; i < nlocal; i++) { if (molecular == Atom::MOLECULAR) n = num_bond[i]; ...
template=lt.adjust_temp_read(se.lattice,gn+'.struct',gn,athermal=True)withopen('temp.in','w')asf: f.write(template) f.write('\nrun 0 post no\n') lmp=lammps() lmp.file('temp.in') lmp.close() check=run_ovitos('CNA',gn+'.struct',gn+'CNAOUT') ...
>>>importlammpsfrom .core import LammpsImportError: liblammps.so: cannot open shared object file: No such file or directory This error results because python cannot find the LAMMPS library. Meaning that the lammps library is the not in the standard library search path. On a typical linux syste...
1 in file:建立该文件以便程序的写入 2 log file：写入状态信息（if the switch is used?）3 screen...
Always check the number of created atoms in the \textit{log} file after starting the simulation: {\normalsize \begin{verbatim} Created 3150 atoms \end{verbatim}} When LAMMPS fails to create the desired number of molecules, a WARNING appears in the \textit{log} file. The molecule template ...