lammp中文手册.doc

lammps简要使用说明 李小椿 北京航空航天大学物理科学与核能工程学院 bestlxc@.com 更新于：2010年2月1日星期一 目录 lammps简要使用说明 1 LAMMPS介绍 4 文件 4 1. 系统初始化 4 units lj/real/metal/si/cgs 4 atom_style angle/atomic/bond/charge/dipole/dpd/ellipsoid/full/granular/molecular/hybrid 5 atom_modify map/first 5 dimension N ,N=2/3 5 boundary x y z, default=boundary p p p 5 newton flag/flag1 flag2 5 communicate single/multi group/cutoff 5 processors Px Py Pz 6 2. 创建模拟晶胞 6 lattice none/sc/bcc/fcc/hcp/diamond/sq/sq2/hex/custom scale keyword values 6 region ID style block/cylinder/prism/sphere/union/intersect args keyword value 6 group ID region/type/id/molecule/subtract/union/intersect 6 create_box N region?ID 7 create_atoms type box/region/single args keyword values 7 delete_atoms group/region/overlap/porosity args 7 read_restart file/read_date file 7 set atom/group/region ID keyword values 8 displace_atoms group?ID move/ramp/random args keyword value 8 displace_box group?ID parameter args ... keyword value … 9 change_box ortho/triclinic 9 replicate nx ny nz 9 3. 设置 9 mass I value 9 velocity group?ID create/set/scale/ramp/zero args keyword value 9 timestep dt 10 reset_timestep N 10 neighbor skin bin/nsq/multi 10 neigh_modify keyword values 10 4. 输出 10 dump ID group?ID bond/dcd/xtc/xyz/custom N file args 10 dump_modify dump?ID format/scale/image/flush/unwrap/every/precision/region/thresh values 11 undump dump?ID 11 thermo_style one/multi/custom(args) 11 thermo_modify lost/norm/flush/line/format/temp/press value 12 thermo N 12 print string 12 restart N root 13 write_restart file 13 echo none/screen/log/both 13 log filename 13 5. FIX 13 fix ID group?ID style args 13 系综相关 15 力和速度的控制 15 计算特定量 16 模拟晶胞的控制 18 模拟过程的控制 18 unfix fix-id 19 6. COMPUTE 19 compute ID group?ID style args 19 compute ID group?ID ackland/atom 19 compute ID group?ID centro/atom 19 compute ID group?ID coord/atom cutoff 20 compute ID group?ID damage/atom 20 compute ID group?ID displace/atom fix?ID 20 compute ID group?ID group/group group2?ID 20 compute ID group?ID