atom_modify map yes lattice bcc 4 region box block 0 10 0 10 0 4 create_box 1 box create_atoms 1 region box region 1 block 0 10 0 10 0 1 region 2 block 0 10 0 10 1 2 region 3 block 0 10 0 10 2 4 group 1 region 1 group 2 region 2 group 3 region 3 mass 1 197 writ...
atom_modify map yes 具体的代码为: dimension2boundarysspatom_styleatomicneighbor0.3binneigh_modifydelay5atom_modifymapyeslatticehex0.93regionboxblock0100040-0.250.25create_box5boxcreate_atoms1boxmass11.0mass21.0mass31.0mass41.0mass51.0#LJpotentialspair_stylelj/cut2.5pair_coeff**1.01.02.5#definegroupsregion1...
看以下脚本:log test.log boundary p p s units metal atom_style atomic atom_modify map yes lattice… 阅读全文 关于三角最密堆积晶体 读文献时出现了这样一段话:Their structure consists of rigid close-packed triangular lattices of LJ particles with… ...
atom_modifymaparraysort00 neighbor0.42bin timestep0.0001 #创建盒子 regionregblock0120060085unitsbox create_box1reg #设置原子属性 fixpropallproperty/atommolghostyes #势函数设置 pair_stylegran/hooke/history4e5NULL1e2NULL0.50 pair_coeff** #分组 groupparticlestype1 atom_modifyfirstparticles grouprigidtype1...
atom_modify map array read_data data.500CO2 pair_style lj/charmm/coul/charmm 16.0 18.0 16.0 18.0 pair_coeff 1 1 0.0023266827 2.800 pair_coeff 1 2 0.0039798693 2.925 pair_coeff 2 2 0.0068077011 3.050 neighbor 2.5 bin neigh_modify every 100 delay 0 check no fix 1 all restrain bond 1 2 20...
self.lmp.command("atom_modify map hash") self.lmp.command('read_restart '+restartfile+' remap')ifpair_styleisnotNone: self.lmp.command('pair_style '+pair_style)ifpair_coeffisnotNone: self.lmp.command('pair_coeff '+pair_coeff)
* - map_style - int - 1 - :doc:`atom map setting <atom_modify>`: 0 = none, 1 = array, 2 = hash, 3 = yes * - map_tag_max - bigint or int - 1 - largest atom ID that can be mapped to a local index (bigint only with -DLAMMPS_BIGBIG) * - sametag - int - nlocal...
atom_style atomic atom_modify map array # --- Create Atoms --- lattice fcc 3.61 region box ...
atom_modify map array bond_style harmonic angle_style harmonic pair_style lj/cut/coul/long/tip4p 1 2 1 1 0.1577 8.5 8.5 read_data single1.dat replicate 16 16 16 group oxy type 1 # Name atom types group hyd type 2 group water union oxy hyd ...
lammps详解 variabletequal800.0variableaequal4.05 设置温度t为800k设置晶格常数a为4.05 units metal类型为金属 dimension3 三维模拟 boundary ppp边界条件周期性 atom_style atomic原子样式为原子 neigh_modifydelay0every1每隔一步更新原子列表 latticefcc$alattice命令晶格类型为fcc晶格常数为a regionboxblock010010010...