dump 1 all custom 1 dump.ave_*.atom id mass type x y z dump_modify 1 element Ti Ni dump_modify 1 sort id dump 2 all custom 20 dump.property_*.atom id mass type f_2[1] f_2[2] f_2[3] dump_modify 2 element Ti Ni dump_modify 2 sort id run 20 unfix 1 dump1用于我手动平...
dump 1 all custom 4000 dump.dsw id type q x y z #轨迹文件放进ovito dump_modify 1 sort id dump 2 all xyz 4000 dump.xyz dump_modify 2 sort id fix 2 all nvt temp 2000 2000 100.0 #2000K温度下裂解 fix 3 all reax/c/bonds 4000 Tire.bonds.connect fix 4 all reax/c/species 1 1 4...
kspace_style pppm/tip4p 1.0e-5 #计算长程库仑项,需要kspace安装包才支持 dump 1 all custom 10 tip4.lammpstrj id type x y z #将信息写入tip4.lammpstrj,此后可用vmd打开视图 dump_modify 1 sort id #dielectric 80.0 fix 1 all shake 0.0001 2 0 b 1 a 1 #设置偏差控制精度提示,步数,步数,键和...
kspace_style pppm/tip4p 1.0e-5 #计算长程库仑项,需要kspace安装包才支持 dump 1 all custom 10 tip4.lammpstrj id type x y z #将信息写入tip4.lammpstrj,此后可用vmd打开视图 dump_modify 1 sort id #dielectric 80.0 fix 1 all shake 0.0001 2 0 b 1 a 1 #设置偏差控制精度提示,步数,步数,键和...
dump_modify 1（具体对应你的dump 的ID） sort id
可以用 dump 命令 lammps dump 命令用法 dump ID group-ID style N file args （具体每个变量意思请查lammps说明文档）我一般用得比较简单，比如我在input script里面放上这几句：dump 5 all xyz 2000 model_change.xyz dump_modify 5 element Si Ge sort id format "%5s %28.16e %28.16e %...
dump_modify 1（具体对应你的dump 的ID） sort id
dump 1 all custom 1000 traj.lammpstrj id mol type q x y z#输出格式 dump_modify 1 sort id#按原子id排序 fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0#npt系综 run50000 unfix fxnpt#解除npt fix fxnvt all nvt temp 300.0 300.0 100.0#nvt系综nose-hoover热浴 thermo...
dump_modify 1 sort id thermo 100 thermo_style custom step pe c_1 temp v_px v_py v_pz ke press run 10000 Running Commands lmp -sf gpu -in AllPureAlpha.in Error log ERROR: Unrecognized pair style 'deepmd' (src/force.cpp:275) ...
dump 3 all custom 1000 ptm.${run_no}.atom id c_1[*] dump_modify 3 sort id In addition, there are no errors with this input file and v7Aug2019. LAMMPS Version and Platform Latest and previous stable versions: 29Aug2024 and 2Aug2023 ...