配置文件

Crystal MD从 v0.2.0开始，使用toml作为配置文件的格式，关于toml的相关标准请参考toml-lang。

1.示例

以下展示了Crystal MD配置文件的部分示例：

title = "Crystal-MD Configure File"version = "0.3.0"#<a href='https://github.com/toml-lang/toml'>toml</a> configure file for Crystal-MD application,#designed by <a href='mailto:genshenchu@gmail.com'>genshen</a>"
#for BCC struct[simulation]phasespace = [50, 50, 50]cutoff_radius_factor = 1.96125lattice_const = 2.85532timesteps =  10timesteps_length = 0.001
    [simulation.createphase]    create_phase = true    create_t_set = 600.0    create_seed = 466953    #read_phase_filename = ""
    # types of alloy    [simulation.alloy]        create_seed = 1024        [simulation.alloy.ratio]            Fe = 97            Cu = 2            Ni = 1
    [simulation.collision]    collision_step = 2    lat = [2, 2, 2, 0]    pka = 6.8    direction = [1.0, 1.0, 1.0]
    # potential file config    [simulation.potential_file]    type = "setfl"    filename = "FeCuNi.eam.alloy"
[output]atoms_dump_mode = "copy"atoms_dump_file_path = "crystal_mdl.{}.out"origin_dump_path = "crystal_mdl.origin.out"atoms_dump_interval = 10by_frame=true    [output.logs]    logs_mode = "console"    logs_filename = ""

2.使用配置文件

你可以在运行Crystal MD程序时，通过命令行参数指定配置文件路径，程序能够读取配置文件，以进行后续模拟，例如：

mpirun -n 4 /path/of/CrystalMD  -c /path/of/config.toml

或者：

mpirun -n 4 /path/of/CrystalMD  --conf=/path/of/config.toml