lammp中文手册

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1、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@163.com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/cgs4atom_styleangle/atomic/bond/charge/dipole/dpd/ellipsoid/full/granular/molecular/hybrid5atom_modifymap/first5dimensionN,N=2/35boundaryxyz,default=boun

2、daryppp5newtonflag/flag1flag25communicatesingle/multigroup/cutoff5processorsPxPyPz62.创建模拟晶胞6latticenone/sc/bcc/fcc/hcp/diamond/sq/sq2/hex/customscalekeywordvalues6regionIDstyleblock/cylinder/prism/sphere/union/intersectargskeywordvalue6groupIDregion/type/id/molecule/subtract

3、/union/intersect6create_boxNregion−ID7create_atomstypebox/region/singleargskeywordvalues7delete_atomsgroup/region/overlap/porosityargs7read_restartfile/read_datefile7setatom/group/regionIDkeywordvalues8displace_atomsgroup−IDmove/ramp/randomargskeywordvalue8displace_boxgroup−

4、IDparameterargs...keywordvalue…9change_boxortho/triclinic9replicatenxnynz93.设置9massIvalue9velocitygroup−IDcreate/set/scale/ramp/zeroargskeywordvalue9timestepdt10reset_timestepN10neighborskinbin/nsq/multi10neigh_modifykeywordvalues104.输出10dumpIDgroup−IDbond/dcd/xtc/xyz/custom

5、Nfileargs10dump_modifydump−IDformat/scale/image/flush/unwrap/every/precision/region/threshvalues11undumpdump−ID11thermo_styleone/multi/custom(args)11thermo_modifylost/norm/flush/line/format/temp/pressvalue1228thermoN12printstring12restartNroot13write_restartfile13echonone/sc

6、reen/log/both13logfilename135.FIX13fixIDgroup−IDstyleargs13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-id196.COMPUTE19computeIDgroup−IDstyleargs19computeIDgroup−IDackland/atom19computeIDgroup−IDcentro/atom19computeIDgroup−IDcoord/atomcutoff20computeIDgroup−IDdamage/atom

7、20computeIDgroup−IDdisplace/atomfix−ID20computeIDgroup−IDgroup/groupgroup2−ID20computeIDgroup−IDke20computeIDgroup−IDke/atom20computeIDgroup−IDpe(keyword=pair/bond/angle/dihedral/improper/kspace)20computeIDgroup−IDpe/atom(keyword=pair/bond/angle/dihedral/improper)20computeID

8、group−IDpressuretemp−IDkeyword=ke/pair/bond/angle/dihedral/improper/kspace/