LAMMPS实例 单层石墨烯拉伸运行脚本

单层石墨烯拉伸脚本文件#Initializationunitsmetaldimension2boundarysspnewtononatom_styleatomicneighbor1.0binneigh_modifyevery1delay0checkyes#AtomDefinition#creatgeometryvariablelatpequal1.43*sqrt(3)#C-C键长1.43latticecustom2.4768a11.00.00.0a20.01.7320.0a30.00.01.3727&basis0.00.333330.0&basis0.00.666670.0&basis0.50.166670.0&basis0.50.833330.0regiongrapheneblock020020-0.10.1create_box3graphenecreate_atoms1boxmass112mass212mass312#Settingpair_styleairebo3.011pair_coeff**CH.aireboCCCregion1blockINFINFINF5.0INFINFunitsboxgroupleftregion1region2blockINFINF80.0INFINFINFunitsboxgrouprightregion2groupboundaryunionleftrightgroupmobilesubtractallboundaryregionmediumblockINFINF5.080.0INFINFunitsboxgroupmediumregionmediumsetgrouplefttype1setgrouprighttype2setgroupmediumtype3#initialvelocitycompute1mediumstress/atomNULLcompute1xmediumreducesumc_1[1]compute1ymediumreducesumc_1[2]compute1zmediumreducesumc_1[3]velocitymediumcreate3004928459momyesrotnovelocityleftset0.00.00.0unitsboxvelocityrightset0.00.00.0unitsboxtimestep0.001fix1mediumnve#粒子的数目、体积、温度保持不变fix2mediumlangevin300.0300.00.0848279#利用郎之万方程来控温的fix3leftrigidsingleforce1offoffofftorque1offoffofffix4rightrigidsingleforce1offoffofftorque1offoffoffthermo100thermo_stylecustomsteptemppekeetotallxlylzc_1xc_1yc_1zvoldump1allatom100dump_nve300_1.lammpstrjdump_modify1scalenorun5000unfix1unfix2unfix3unfix4undump1velocityrightset0.00.50.0unitsboxfix5mediumnvefix6mediumlangevin300.0300.00.0848279fix7leftrigidsingleforce1offoffofftorque1offoffofffix8rightrigidsingleforce1offoffofftorque1offoffoffthermo100thermo_stylecustomsteptemppekeetotallxlylzc_1xc_1yc_1zvoldump2allatom100dump_nve300_2.lammpstrjdump_modify2scalenorun60000注：该代码是自己根据网上查找到的石墨烯建模代码以及相关拉伸试验代码，捏合到一起调试出来的可运行的单层石墨烯拉伸代码。适合初学者使用（自己也是初学者！）简单描述：本代码建立了一个X方向上有20个石墨烯基本环，Y方向上有20*3-1=59个C-C键的单层石墨烯模型；并将石墨烯区域分为三个，左侧固定端，右侧移动端，中间区域。设定右侧移动端一定的速度匀速移动，观察石墨烯被拉伸过程中的原子坐标和速度的变化，并写入.lammpstrj文件中（运行后生成的文件），可在VMD中可视化整个拉伸过程。过程图片如下: