lammps计算聚合物例子_LAMMPS模拟聚合物结构,非晶态聚合物变形行为的模拟,纳米线变形模拟,单轴张力模拟,晶格参数计算...

约定不等于承诺〃 2023-01-03 04:46 105阅读 0赞

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推荐一个网站，上面有LAMMPS模拟聚合物结构,非晶态聚合物变形行为的模拟,纳米线变形模拟,单轴张力模拟,晶格参数计算的lammps脚本，如下面是晶格参数计算的lammps脚本，具体网址是：

LAMMPS Inputs Archives - LAMMPS Tubelammpstube.com

# Find minimum energy fcc configuration
    # Mark Tschopp, 2010
    
    # ---------- Initialize Simulation --------------------- 
    clear 
    units metal 
    dimension 3 
    boundary p p p 
    atom_style atomic 
    atom_modify map array
    
    # ---------- Create Atoms --------------------- 
    lattice 	fcc 4
    region	box block 0 1 0 1 0 1 units lattice
    create_box	1 box
    
    lattice	fcc 4 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1  
    create_atoms 1 box
    replicate 1 1 1
    
    # ---------- Define Interatomic Potential --------------------- 
    pair_style eam/alloy 
    pair_coeff * * Al99.eam.alloy Al
    neighbor 2.0 bin 
    neigh_modify delay 10 check yes 
     
    # ---------- Define Settings --------------------- 
    compute eng all pe/atom 
    compute eatoms all reduce sum c_eng 
    
    # ---------- Run Minimization --------------------- 
    reset_timestep 0 
    fix 1 all box/relax iso 0.0 vmax 0.001
    thermo 10 
    thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms 
    min_style cg 
    minimize 1e-25 1e-25 5000 10000 
    
    variable natoms equal "count(all)" 
    variable teng equal "c_eatoms"
    variable length equal "lx"
    variable ecoh equal "v_teng/v_natoms"
    
    print "Total energy (eV) = ${teng};"
    print "Number of atoms = ${natoms};"
    print "Lattice constant (Angstoms) = ${length};"
    print "Cohesive energy (eV) = ${ecoh};"
    
    print "All done!

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