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@更新于:2010年2月1日星期一目录lammps简要使用说明 1LAMMPS介绍 4文件 41. 系统初始化 4unitslj/real/metal/si/cgs 4atom_styleangle/atomic/bond/charge/dipole/dpd/ellipsoid/full/granular/molecular/hybrid 5atom_modifymap/first 5dimensionN,N=2/3 5boundaryxyz,default=boundaryppp 5newtonflag/flag1flag2 5communicatesingle/multigroup/cutoff 5processorsPxPyPz 62. 创建模拟晶胞 6latticenone/sc/bcc/fcc/hcp/diamond/sq/sq2/hex/customscalekeywordvalues 6regionIDstyleblock/cylinder/prism/sphere/union/intersectargskeywordvalue 6groupIDregion/type/id/molecule/subtract/union/intersect 6create_boxNregion−ID 7create_atomstypebox/region/singleargskeywordvalues 7delete_atomsgroup/region/overlap/porosityargs 7read_restartfile/read_datefile 7setatom/group/regionIDkeywordvalues 8displace_atomsgroup−IDmove/ramp/randomargskeywordvalue 8displace_boxgroup−IDparameterargs...keywordvalue… 9change_boxortho/triclinic 9replicatenxnynz 93. 设置 9massIvalue 9velocitygroup−IDcreate/set/scale/ramp/zeroargskeywordvalue 9timestepdt 10reset_timestepN 10neighborskinbin/nsq/multi 10neigh_modifykeywordvalues 104. 输出 10dumpIDgroup−IDbond/dcd/xtc/xyz/customNfileargs 10dump_modifydump−IDformat/scale/image/flush/unwrap/every/precision/region/threshvalues 11undumpdump−ID 11thermo_styleone/multi/custom(args) 11thermo_modifylost/norm/flush/line/format/temp/pressvalue 12thermoN 12printstring 12restartNroot 13write_restartfile 13echonone/screen/log/both 13logfilename 135. FIX 13fixIDgroup−IDstyleargs 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 18unfixfix-id 196. COMPUTE puteIDgroup−IDstyleargs puteIDgroup−IDackland/atom puteIDgroup−IDcentro/atom puteIDgroup−IDcoord/atomcutoff puteIDgroup−IDdamage/atom puteIDgroup−IDdisplace/atomfix−ID puteIDgroup−IDgroup/groupgroup2−ID puteIDgroup−IDke puteIDgroup−IDke/atom puteIDgroup−IDpe(keyword=pair/bond/angle/dihedral/improper/kspace) puteIDgroup−IDpe/atom(keyword=pair/bond/angle/dihedral/improper) puteIDgroup−IDpressuretemp−IDkeyword=ke/pair/bond/angle/dihedral/improper/kspace