line = com_file.readline() for k in range(number_frame): line = com_file.readline() xyz_file.write("ITEM: TIMESTEP\n") xyz_file.write(str(k+1)+"\n") xyz_file.write("ITEM: NUMBER OF ATOMS\n") xyz_file.write(str(number_molecule)+"\n") xyz_file.write("ITEM: BOX BOUNDS pp...
foriinfiles:filename=i#open filef=open(filename,'r',encoding='utf-8')tmp=f.readline()TIMESTEP=f.readline()tmp=f.readline()NUMBER_OF_ATOMS=f.readline()BOX_BOUNDS=f.readline()BOX_BOUNDS_VALUE1=f.readline()BOX_BOUNDS_VALUE2=f.readline()BOX_BOUNDS_VALUE3=f.readline()ITEM=f.readline()...
units metal # 单位为lammps 中的metel 类型boundary p p p # 周期性边界条件atom_style atomic # 原子模式lattice fcc 3.6150 # Cu 的晶格常数3.615region box block 0 20 0 20 0 20 # x,y,z 各方向上的晶胞重复单元数,也即区域大小create_box 1 box # 将上述区域指定为模拟的盒子create_atoms 1 box...
print "the number of atoms & system energy now are $N $E" # 打印信息 create_atoms 1 single 2.45 2.05 2.05 # 在该位置插入一个原子 min_style sd # 能量最小化模式,sd minimize 1.0e-12 1.0e-12 1000 1000 # 能量最小化参数,指数越大最小化程度越深 print "interstitial introduced, minimized:...
print "Number of atoms: ${natoms}" print "Number of molecules: ${nmolecules}" ``` 在这个示例中,我们添加了两个自定义变量`natoms`和`nmolecules`,分别用于计算原子数和分子数。`natoms`的值等于`count(all)`,表示统计所有原子的数量;`nmolecules`的值根据原子数计算得出,每两个原子为一个分子,因此...
# notes: in<>is number, when input numerical values, please delete<><number of atoms>atoms<number of bonds>bonds<number of angles>angles<number of dihedrals>dihedrals<number of atom type>atom type<number of bond type>bond type<number of angle type>angle type<number of dihedral type>dihedr...
# Determine number of increments for displacement grid in the in-plane GB directions variable xinc equal "floor(v_xlen / v_inc)" variable zinc equal "floor(v_zlen / v_inc)" # Implement overlap criterion variable overlapinc equal 86 ...
correct handling of error checks with wild card arguments in several fix commands better handling of systems with a large number of atoms in KOKKOS deallocate views of views in serial in KOKKOS avoid MPI stalling due to collective operations when handling errors in several MC fixes ...
EAM 势文件名称run 0 #运行0步,仅为启动lammps的热力学数据计算variable E equal pe #定义变量 E为系统总势能variable N equal atoms #定义变量 N为系统总原子数print "the number of atoms & system energy now are $N $E" #打印信息 create_atoms 1 single 2.45 2.05 2.05 阶该位置插入一个原子min_...
file.write("print \"Number of atoms = ${natoms};\"\n ") 32. file.write("print \"Lattice constant (Angstoms) = ${length};\"\n ") 33. file.write("print \"Cohesive energy (eV) = ${ecoh};\"\n ") 34. file.write("print \"All done!\"\n ") 35. file.close() 保存后便...